
          11280715272D 1   1.00000     0.00000     0

 49 52  0     1  0            999 V2000
   -0.2583   -2.2875    0.0000 P   0  0  3  0  0  0           0  0  0
    1.8792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4958   -3.0000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0833   -2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -2.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3125   -1.8750    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5375   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -2.2875    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2625   -3.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0250   -3.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8708   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667   -3.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8792   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.4542   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.7333   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  7  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11 12  1  0     0  0
 12  6  2  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 14 16  1  6     0  0
 17 19  1  0     0  0
 18 15  2  0     0  0
 19 13  1  0     0  0
 20  1  2  0     0  0
  5 21  1  0     0  0
 22  2  2  0     0  0
 23  8  2  0     0  0
 24 10  2  0     0  0
 25 17  2  0     0  0
 26 10  1  0     0  0
 27  1  1  0     0  0
 28  3  1  0     0  0
 29 17  1  0     0  0
 30 26  1  0     0  0
 31 21  1  0     0  0
 32 30  1  0     0  0
 33 15  1  0     0  0
 19 34  1  1     0  0
 35 18  1  0     0  0
 36 28  1  0     0  0
 37 28  1  0     0  0
 38 31  2  0     0  0
 39 31  1  0     0  0
 40 32  1  0     0  0
 41 32  2  0     0  0
 42 33  2  0     0  0
 43 42  1  0     0  0
 44 41  1  0     0  0
 45 40  2  0     0  0
 46 39  2  0     0  0
 47 38  1  0     0  0
 48 44  2  0     0  0
 49 46  1  0     0  0
 49 47  2  0     0  0
 11 18  1  0     0  0
 48 45  1  0     0  0
 35 43  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6

><pIC50 value against TTDR00716>
6

$$$$

          11280714592D 1   1.00000     0.00000     0

 40 45  0     1  0            999 V2000
    1.7917   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6750   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -0.3750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9292   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1625   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  8  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9 18  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12 20  1  0     0  0
 13 10  2  0     0  0
 14  2  1  0     0  0
 15 11  2  0     0  0
 16 17  3  0     0  0
 17 15  1  0     0  0
 18  4  2  0     0  0
 19  2  1  0     0  0
 20 22  2  0     0  0
 21 11  1  0     0  0
 22 13  1  0     0  0
 23  3  2  0     0  0
 24 21  2  0     0  0
  8 25  1  6     0  0
 26  6  2  0     0  0
 27 13  1  0     0  0
 28 15  1  0     0  0
 29 27  1  0     0  0
 30 29  2  0     0  0
 31 24  1  0     0  0
 32 25  1  0     0  0
 33 10  1  0     0  0
 34 33  2  0     0  0
 35 34  1  0     0  0
 36 32  2  0     0  0
 37 32  1  0     0  0
 38 37  2  0     0  0
 39 36  1  0     0  0
 40 38  1  0     0  0
 27 35  2  0     0  0
 30 20  1  0     0  0
 40 39  2  0     0  0
 19 24  1  0     0  0
  9 14  2  0     0  0
 31 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.45593195564972

><pIC50 value against TTDR00716>
8.45593195564972

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.8917   -0.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2417   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -0.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3917   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 10  3  0     0  0
  8 11  1  6     0  0
  9  4  2  0     0  0
 10 18  1  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16  2  2  0     0  0
 17  3  1  0     0  0
 18 22  2  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25 20  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
  9  5  1  0     0  0
 18 21  1  0     0  0
 15  3  1  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.60205999132796

><pIC50 value against TTDR00716>
6.60205999132796

$$$$

  SciTegic12101212172D

 23 22  0  0  0  0            999 V2000
    3.2542   -4.6708    0.0000 C   0  0
    3.2542   -5.4958    0.0000 C   0  0
    2.5375   -4.2583    0.0000 C   0  0
    2.5375   -5.9083    0.0000 C   0  0
    2.5375   -6.7333    0.0000 O   0  0
    2.5375   -3.4333    0.0000 O   0  0
    1.8250   -5.4958    0.0000 O   0  0
    1.8250   -4.6708    0.0000 O   0  0
    3.9667   -5.9083    0.0000 C   0  0
    3.9667   -4.2583    0.0000 C   0  0
    4.6833   -5.4958    0.0000 C   0  0
   12.5417   -5.9083    0.0000 C   0  0
   11.8250   -5.4958    0.0000 C   0  0
    6.8250   -5.9083    0.0000 C   0  0
    7.5375   -5.4958    0.0000 C   0  0
    8.2542   -5.9083    0.0000 C   0  0
    8.9667   -5.4958    0.0000 C   0  0
    9.6833   -5.9083    0.0000 C   0  0
   10.3958   -5.4958    0.0000 C   0  0
   11.1125   -5.9083    0.0000 C   0  0
    5.3958   -5.9083    0.0000 C   0  0
    6.1083   -5.4958    0.0000 C   0  0
   13.2542   -5.4958    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  2  1  0
  5  4  2  0
  6  3  2  0
  7  4  1  0
  8  3  1  0
  9  2  1  0
 10  1  1  0
 11  9  1  0
 12 13  1  0
 13 20  1  0
 14 22  1  0
 15 14  1  0
 16 15  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 11  1  0
 22 21  1  0
 23 12  1  0
M  END

><pIC50 value against TTDC00065>
7.22184874961636

><pIC50 value against TTDR00716>
7.22184874961636

$$$$

          11280715392D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -1.4375    1.3083    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9792   -0.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.7208    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1583   -0.4667    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0583   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5167   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3000    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2500    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1792    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1000    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    2.2958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3292    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7625    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 17  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12 24  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 16  1  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18  5  1  0     0  0
 19  3  2  0     0  0
 20  9  1  0     0  0
 21  7  2  0     0  0
 22  9  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 27  1  0     0  0
 26  3  1  0     0  0
 27 10  2  0     0  0
 28 30  1  0     0  0
 29 25  1  0     0  0
 30 32  1  0     0  0
 31 11  2  0     0  0
 32 24  1  0     0  0
 33 14  1  0     0  0
 34 26  1  0     0  0
 35 33  2  0     0  0
 23 22  1  0     0  0
  6 15  1  0     0  0
 35 31  1  0     0  0
 20 25  2  0     0  0
 28  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.15490195998574

><pIC50 value against TTDR00716>
5.15490195998574

$$$$

  SciTegic06141115222D

 24 26  0  0  0  0            999 V2000
    4.4198   -2.9854    0.0000 S   0  3
    5.1388   -3.4020    0.0000 C   0  0
    3.6967   -3.3988    0.0000 C   0  0
    5.8409   -2.9763    0.0000 C   0  0
    0.9296   -6.1450    0.0000 N   0  0
    2.9860   -2.9820    0.0000 C   0  0
    2.2461   -5.8776    0.0000 N   0  0
    2.9859   -1.3219    0.0000 N   0  0
    2.9859   -2.1520    0.0000 C   0  0
    1.4904   -5.5328    0.0000 C   0  0
    5.1515   -4.2319    0.0000 C   0  0
    6.5638   -3.3720    0.0000 C   0  0
    4.4072   -2.1555    0.0000 O   0  5
    3.6967   -4.2289    0.0000 C   0  0
    1.3347   -6.8683    0.0000 C   0  0
    2.1497   -6.7050    0.0000 C   0  0
    2.9735   -4.6424    0.0000 C   0  0
    2.9694   -5.4725    0.0000 C   0  0
    2.2628   -3.3955    0.0000 C   0  0
    6.5890   -4.2017    0.0000 C   0  0
    5.8283   -2.1464    0.0000 Cl  0  0
    5.8787   -4.6359    0.0000 C   0  0
    2.2585   -4.2173    0.0000 C   0  0
    7.3122   -4.6141    0.0000 Cl  0  0
  2  1  1  0
  3  1  1  0
  4  2  2  0
  5 10  2  0
  6  3  1  0
  7 18  1  0
  8  9  3  0
  9  6  1  0
 10  7  1  0
 11  2  1  0
 12  4  1  0
 13  1  1  0
 14  3  2  0
 15 16  2  0
 16  7  1  0
 17 14  1  0
 18 17  1  0
 19  6  2  0
 20 22  1  0
 21  4  1  0
 22 11  2  0
 23 17  2  0
 24 20  1  0
 23 19  1  0
 20 12  2  0
 15  5  1  0
M  CHG  2   1   1  13  -1
M  END

><pIC50 value against TTDC00065>
6.4089353929735

><pIC50 value against TTDR00716>
6.4089353929735

$$$$

          11280715152D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    2.1625   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3375   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -1.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5333   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7 11  1  0     0  0
  8 12  1  0     0  0
  9  8  1  0     0  0
 10  9  2  0     0  0
 11  8  2  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16 13  2  0     0  0
 17 13  1  0     0  0
 18 15  1  0     0  0
 19 15  2  0     0  0
 20 19  1  0     0  0
 21 16  1  0     0  0
 22 17  2  0     0  0
 23 18  2  0     0  0
 24 20  2  0     0  0
 25 22  1  0     0  0
  6  3  1  0     0  0
 23 24  1  0     0  0
 21 25  2  0     0  0
 10  7  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.30102999566398

><pIC50 value against TTDR00716>
5.30102999566398

$$$$

          11280715502D 1   1.00000     0.00000     0

 36 36  0     1  0            999 V2000
    8.1042  -14.2750    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1000  -13.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3918  -14.6911    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3835  -13.0411    0.0000 S   0  0  0  0  0  0           0  0  0
    8.8207  -14.6839    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8249  -15.5089    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5331  -14.2678    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2496  -14.6767    0.0000 C   0  0  2  0  0  0           0  0  0
   10.9620  -14.2606    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2538  -15.5017    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5414  -15.9178    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9703  -15.9105    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9578  -13.4356    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6786  -14.6695    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3909  -14.2533    0.0000 C   0  0  2  0  0  0           0  0  0
   13.1075  -14.6622    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8199  -14.2461    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1116  -15.4872    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3868  -13.4284    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7958  -12.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0151  -12.0300    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4249  -11.4394    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6168  -11.6555    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4020  -12.4676    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9937  -13.0547    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0326  -11.0730    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8123  -11.8179    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5364  -14.6550    0.0000 C   0  0  2  0  0  0           0  0  0
   15.2488  -14.2389    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9653  -14.6478    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2446  -13.4139    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5406  -15.4800    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8282  -15.8961    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8324  -16.7211    0.0000 S   0  0  0  0  0  0           0  0  0
   13.1200  -17.1372    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6059  -12.6840    0.0000 C   0  0  0  0  0  0           0  0  0
  1  5  1  0     0  0
 15 19  1  0     0  0
  8 10  1  6     0  0
 19 20  1  0     0  0
  1  3  1  0     0  0
 20 21  2  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 10 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  1     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  9 13  2  0     0  0
 23 26  1  0     0  0
  5  7  1  0     0  0
 21 27  1  0     0  0
  9 14  1  0     0  0
 17 28  1  0     0  0
  2  4  1  0     0  0
 28 29  1  0     0  0
 15 14  1  1     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 29 31  2  0     0  0
 15 16  1  0     0  0
 28 32  1  6     0  0
 32 33  1  0     0  0
 16 17  1  0     0  0
 33 34  1  0     0  0
  8  9  1  0     0  0
 34 35  1  0     0  0
 16 18  2  0     0  0
 24 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.60205999132796

><pIC50 value against TTDR00716>
5.60205999132796

$$$$

          11280715272D 1   1.00000     0.00000     0

 41 42  0     0  0            999 V2000
   10.3542   -1.5542    0.0000 S   0  0  3  0  0  0           0  0  0
   10.9542   -1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8292   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3292   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1625   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5167   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3042   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6917   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7417   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9292   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3042   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0750   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2667   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -2.4417    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  4  2  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9 10  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12  8  1  0     0  0
 13 17  1  0     0  0
 14  9  2  0     0  0
 15  5  1  0     0  0
 16 11  2  0     0  0
 17  9  1  0     0  0
 18  4  1  0     0  0
 19  3  1  0     0  0
 20 18  2  0     0  0
 21 19  2  0     0  0
 22  5  1  0     0  0
 23 11  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 15  1  0     0  0
 27 23  1  0     0  0
 28 29  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 27  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 30  1  0     0  0
 41 28  1  0     0  0
 24 12  2  0     0  0
 25 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.45593195564972

><pIC50 value against TTDR00716>
5.45593195564972

$$$$

          11280715372D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    8.1875   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -0.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4000   -1.3625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0542   -3.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0417   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -3.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292    0.6958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8875   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3917    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4500    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 15  1  0     0  0
  6 13  1  0     0  0
  7  3  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12 14  3  0     0  0
 13  5  2  0     0  0
 14 22  1  0     0  0
 15  7  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  1  2  0     0  0
 19  8  2  0     0  0
 20 11  1  0     0  0
 21 17  1  0     0  0
 22 26  2  0     0  0
 23 16  1  0     0  0
 24 20  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 28 23  2  0     0  0
 29  8  1  0     0  0
 30 11  2  0     0  0
 31 19  1  0     0  0
 32 20  2  0     0  0
 33 29  2  0     0  0
 34 30  1  0     0  0
 35 33  1  0     0  0
 36 34  2  0     0  0
 21 19  1  0     0  0
 35 31  2  0     0  0
  6 10  2  0     0  0
 36 32  1  0     0  0
 25 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.63827216398241

><pIC50 value against TTDR00716>
7.63827216398241

$$$$

          11280715222D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2917   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    1.6500    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.2917   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10 17  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  6  1  0     0  0
 17  9  2  0     0  0
 18  5  1  0     0  0
  4 19  1  6     0  0
 20  2  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  6  3  1  0     0  0
 16 22  2  0     0  0
 28 29  2  0     0  0
 10 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.97061622231479

><pIC50 value against TTDR00716>
7.97061622231479

$$$$

          11280715132D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    2.7292   -3.4167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4417   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -3.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4333   -0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1417   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3125   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9375   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5125   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8458   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1500   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8 17  1  0     0  0
  9 16  1  0     0  0
 10 21  1  0     0  0
 11 20  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18 15  2  0     0  0
 19 14  2  0     0  0
 20  9  2  0     0  0
 21  8  2  0     0  0
 22 25  1  0     0  0
 23  3  1  0     0  0
 24  7  2  0     0  0
 25 23  2  0     0  0
 26  2  1  0     0  0
 27 22  1  0     0  0
 28  7  1  0     0  0
 29 26  1  0     0  0
 30 29  1  0     0  0
 31 24  1  0     0  0
 32 27  1  0     0  0
 33 32  1  0     0  0
 34 33  1  0     0  0
 35 28  2  0     0  0
 36 34  1  0     0  0
 37 35  1  0     0  0
  5 22  2  0     0  0
 24 30  1  0     0  0
 37 31  2  0     0  0
 10 19  1  0     0  0
 11 18  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.31875876262441

><pIC50 value against TTDR00716>
6.31875876262441

$$$$

          11280715162D 1   1.00000     0.00000     0

 40 45  0     1  0            999 V2000
    2.5667   -4.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8125   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1000   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125    0.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5000   -2.6917    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3375   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 12  2  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12 24  1  0     0  0
 13  9  2  0     0  0
 14  3  2  0     0  0
 15  2  2  0     0  0
 16  9  1  0     0  0
 17 11  2  0     0  0
 18  6  2  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 13  1  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
 25 13  1  0     0  0
 26 19  1  0     0  0
  4 27  1  1     0  0
 28 29  1  0     0  0
 29 16  2  0     0  0
 30 28  1  0     0  0
 31 35  1  0     0  0
 32  8  1  0     0  0
 33  7  1  0     0  0
 34 17  1  0     0  0
 35 27  1  0     0  0
 36 19  2  0     0  0
 37 31  1  0     0  0
 38 36  1  0     0  0
 39 33  2  0     0  0
 40 32  2  0     0  0
  7  8  2  0     0  0
 40 39  1  0     0  0
 12 23  1  0     0  0
 25 26  1  0     0  0
 34 38  2  0     0  0
 28 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.32790214206428

><pIC50 value against TTDR00716>
5.32790214206428

$$$$

          11280715502D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
   -2.8416   -8.2602    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6551   -9.0647    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8667   -9.3038    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2434   -7.6976    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2626   -8.7368    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4552   -7.9330    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9454   -7.2751    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5080   -9.0880    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1165   -7.2602    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4073   -7.9030    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2364   -8.7146    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8531   -9.2666    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6410   -9.0081    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8087   -8.1924    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1907   -7.6441    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4961   -9.9114    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2057  -10.3289    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1957  -11.1487    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4784  -11.5539    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2305  -11.1330    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2221  -10.3069    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4695  -12.3772    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2480  -12.7813    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6297   -8.0215    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.5900   -7.9325    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9481  -11.5367    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9574  -12.3600    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6566  -11.1170    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1781  -12.7966    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8956  -12.3927    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9017  -11.5722    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6152  -11.1683    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3263  -11.5842    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3193  -12.4087    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6013  -12.8171    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3743  -11.5207    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4699  -12.3343    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2772  -12.4965    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6809  -11.7787    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1231  -11.1731    0.0000 S   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 22 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
 15 10  1  0     0  0
  1  2  2  0     0  0
  8 16  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 28 36  1  0     0  0
 36 37  2  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
 37 38  1  0     0  0
 38 39  2  0     0  0
 39 40  1  0     0  0
 40 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.30980391997149

><pIC50 value against TTDR00716>
6.30980391997149

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.9625    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    2.5083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5417    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    1.3333    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6000    1.2625    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2125    2.6583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6750    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792    3.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6208    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125    2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -1.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9750   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.2333    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10 20  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  9  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16 11  3  0     0  0
 17 21  3  0     0  0
 18  8  1  0     0  0
 19 27  2  0     0  0
 20  7  2  0     0  0
 21 19  1  0     0  0
 22 23  2  0     0  0
 23 13  1  0     0  0
 24  5  2  0     0  0
 25 12  1  0     0  0
 26 13  2  0     0  0
 27 26  1  0     0  0
 28  2  1  0     0  0
 29 22  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
 32  8  1  0     0  0
 33 12  2  0     0  0
 34 33  1  0     0  0
 35 34  2  0     0  0
  3  2  1  0     0  0
 35 30  1  0     0  0
 19 22  1  0     0  0
 18 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.01322826573375

><pIC50 value against TTDR00716>
9.01322826573375

$$$$

          11280715372D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    9.0292   -2.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5000   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1750   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0042   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -5.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0917   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2042   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3917   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8875   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4417   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  3  1  0     0  0
  9 15  3  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  6  1  0     0  0
 13 10  1  0     0  0
 14  4  2  0     0  0
 15 20  1  0     0  0
 16  1  1  0     0  0
 17  3  1  0     0  0
 18 11  1  0     0  0
 19  2  2  0     0  0
 20 23  2  0     0  0
 21 17  1  0     0  0
 22 24  2  0     0  0
 23 25  1  0     0  0
 24 21  1  0     0  0
 25 21  2  0     0  0
 26 10  2  0     0  0
 27 13  2  0     0  0
 28 16  2  0     0  0
 29 16  1  0     0  0
 30 26  1  0     0  0
 31 30  2  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
 12 13  1  0     0  0
 34 33  2  0     0  0
 27 31  1  0     0  0
  7  8  2  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.72124639904717

><pIC50 value against TTDR00716>
7.72124639904717

$$$$

          11280715402D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.6417   -1.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -1.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1542   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0500   -3.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1917   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -3.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6250   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -4.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -3.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8167   -0.7542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3167   -1.2875    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.0542   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -2.6167    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
  1  5  1  0     0  0
  6 14  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10 26  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14 15  1  0     0  0
 15  5  1  0     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19  7  2  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  3  2  0     0  0
 23 18  2  0     0  0
 24 27  1  0     0  0
 25 31  1  0     0  0
 26 32  1  0     0  0
 27 11  2  0     0  0
 28 12  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 32 28  1  0     0  0
 33 10  1  0     0  0
  6 16  1  0     0  0
 20 21  1  0     0  0
 17 24  2  0     0  0
 22 23  1  0     0  0
 25 10  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7

><pIC50 value against TTDR00716>
7

$$$$

          11280715492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    1.6416  -15.1940    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6404  -16.0195    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3515  -16.4314    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3495  -14.7823    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0658  -15.1900    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0669  -16.0153    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7810  -16.4252    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4945  -16.0110    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4894  -15.1827    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7748  -14.7764    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2680  -17.5832    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5105  -17.2523    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5927  -16.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4014  -16.2540    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8209  -16.9687    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2051  -17.6673    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9236  -17.2595    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6392  -17.6745    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9277  -16.4321    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2130  -16.0127    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3588  -17.2621    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0699  -17.6762    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0687  -18.5048    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7825  -18.9243    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4987  -18.5109    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000  -17.6793    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7846  -17.2681    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2148  -18.9250    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.4420  -18.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2256  -18.6389    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8332  -18.0830    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6161  -18.3340    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7908  -19.1390    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1763  -19.6927    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958  -19.4389    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5752  -19.3954    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3585  -19.6477    0.0000 N   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19  2  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 18 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 14 15  2  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 12 13  2  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  3  6  2  0     0  0
 25 28  1  0     0  0
  6  7  1  0     0  0
 11 29  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
 15 11  1  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 32 33  2  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
  5  4  2  0     0  0
 36 37  3  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.54821356447571

><pIC50 value against TTDR00716>
7.54821356447571

$$$$

          11280714522D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    7.3292   -2.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7792   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -3.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7167   -2.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1375   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -1.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 10  1  0     0  0
  5 12  1  0     0  0
  6 16  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12  4  2  0     0  0
 13  7  1  0     0  0
 14  3  1  0     0  0
 15  2  2  0     0  0
 16 11  1  0     0  0
 17 14  1  0     0  0
 18 19  1  0     0  0
 19 21  1  0     0  0
 20 13  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24  7  2  0     0  0
 25 24  1  0     0  0
 26 27  2  0     0  0
 27 17  1  0     0  0
 28 26  1  0     0  0
 29 25  2  0     0  0
 30 22  2  0     0  0
 31 22  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  9  6  1  0     0  0
 29 20  1  0     0  0
  5  8  2  0     0  0
 28 19  2  0     0  0
 34 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.18708664335714

><pIC50 value against TTDR00716>
5.9100948885606

$$$$

          11280715372D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    7.3375   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -1.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5500   -2.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2042   -4.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0125   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -5.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1917   -3.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -4.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -3.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917    0.6208    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4292   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6000   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0375   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3542   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 14  1  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 13  3  0     0  0
 11  5  2  0     0  0
 12  2  1  0     0  0
 13 21  1  0     0  0
 14  7  1  0     0  0
 15  4  1  0     0  0
 16  2  1  0     0  0
 17  1  2  0     0  0
 18  8  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 27  1  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 23  2  0     0  0
 25 24  1  0     0  0
 26 28  1  0     0  0
 27 29  2  0     0  0
 28 22  2  0     0  0
 29 22  1  0     0  0
 30  8  1  0     0  0
 31 32  1  0     0  0
 32 19  2  0     0  0
 33 18  1  0     0  0
 34 31  2  0     0  0
 35 30  2  0     0  0
 36 35  1  0     0  0
 20 18  1  0     0  0
 36 33  2  0     0  0
  6  9  2  0     0  0
 34 24  1  0     0  0
 21 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.10790539730952

><pIC50 value against TTDR00716>
7.10790539730952

$$$$

          11280715242D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -2.1375    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875    0.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4208    0.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4458    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.4958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6958   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2250    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    0.0250    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 12  1  0     0  0
  5  1  1  0     0  0
  6  3  3  0     0  0
  7 16  2  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10 14  3  0     0  0
 11 13  3  0     0  0
 12  1  2  0     0  0
 13 19  1  0     0  0
 14 24  1  0     0  0
 15  5  1  0     0  0
 16 17  1  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 26  1  0     0  0
 20  6  1  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24 28  1  0     0  0
 25 20  2  0     0  0
 26 23  2  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29 25  1  0     0  0
 30  2  1  0     0  0
 31 29  1  0     0  0
 32 33  2  0     0  0
 33 20  1  0     0  0
 34 32  1  0     0  0
  9  4  2  0     0  0
 24 27  2  0     0  0
 18 19  2  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715102D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.3167   -4.2875    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -7.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7250   -7.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9250   -3.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2875   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -6.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -7.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -8.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4375   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -9.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8417   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -8.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -4.0042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.0042   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -8.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -8.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  2  0     0  0
  5  9  2  0     0  0
  6  1  1  0     0  0
  7 17  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  3  2  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  1  0     0  0
 14  4  1  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 20  1  0     0  0
 19  8  2  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 30  1  0     0  0
 23 13  2  0     0  0
 24 23  1  0     0  0
 25 16  1  0     0  0
 26 23  1  0     0  0
 27  9  1  0     0  0
 28 33  1  0     0  0
 29 31  1  0     0  0
 30 32  2  0     0  0
 31 25  2  0     0  0
 32 25  1  0     0  0
 33 27  2  0     0  0
  3  5  1  0     0  0
 24 14  2  0     0  0
 15 28  2  0     0  0
  7 18  1  0     0  0
 22 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.2518119729938

><pIC50 value against TTDR00716>
6.2518119729938

$$$$

          11280715272D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    1.7042   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3792   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1000   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -5.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4417    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -0.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12 17  1  0     0  0
 13 16  1  0     0  0
 14  7  1  0     0  0
 15  5  2  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 25  1  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22  8  2  0     0  0
 23 11  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26  9  2  0     0  0
 27 31  1  0     0  0
 28 10  1  0     0  0
 29 23  1  0     0  0
 30 28  2  0     0  0
 31 29  2  0     0  0
  4 13  1  0     0  0
 20 18  1  0     0  0
 26 30  1  0     0  0
 14 21  2  0     0  0
 27 19  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.32790214206428

><pIC50 value against TTDR00716>
6.32790214206428

$$$$

          11280715012D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    0.5000   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -2.3167    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3500   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.9250   -2.7417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6375   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.2125   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.9250   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3500   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3500   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7833   -1.9042    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.0708   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
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   -0.9375   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12 10  1  0     0  0
 13  1  2  0     0  0
 14  3  2  0     0  0
 15  2  1  0     0  0
 16  7  2  0     0  0
  6 17  1  6     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
  8 21  1  1     0  0
 22 17  1  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 22  1  0     0  0
 26 22  1  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
 29 27  1  0     0  0
  4 11  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.30102999566398

><pIC50 value against TTDR00716>
6.69897000433602

$$$$

          11280715332D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.7375   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2792   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8167   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -7.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0917   -5.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7750   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4542   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -6.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9250   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7500   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 10  1  0     0  0
  5 12  1  0     0  0
  6 17  1  0     0  0
  7  3  1  0     0  0
  8 13  3  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12  4  2  0     0  0
 13 18  1  0     0  0
 14  3  1  0     0  0
 15  2  2  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18 20  2  0     0  0
 19 14  1  0     0  0
 20 23  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  9  6  1  0     0  0
 28 27  2  0     0  0
  5  7  2  0     0  0
 21 18  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.30102999566398

><pIC50 value against TTDR00716>
5.30102999566398

$$$$

          11280715102D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    5.8667   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -7.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1667   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.0667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0792   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.2667   -7.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.6292   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -9.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3125   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -3.7250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1792   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -9.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14  6  1  0     0  0
 15 19  1  0     0  0
 16 18  1  0     0  0
 17  6  2  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20 28  1  0     0  0
 21 22  1  0     0  0
 22 11  2  0     0  0
 23 14  1  0     0  0
 24 21  1  0     0  0
 25  9  1  0     0  0
 26 12  2  0     0  0
 27 29  1  0     0  0
 28 30  2  0     0  0
 29 23  2  0     0  0
 30 23  1  0     0  0
 31 26  1  0     0  0
  4 16  1  0     0  0
 13  7  1  0     0  0
 31 25  2  0     0  0
 10 21  2  0     0  0
 20 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.72124639904717

><pIC50 value against TTDR00716>
6.72124639904717

$$$$

          11280714592D 1   1.00000     0.00000     0

 33 33  0     1  0            999 V2000
    3.9042   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -4.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -3.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7625   -4.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3292   -4.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1917   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -4.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4750   -3.8125    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9042   -5.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0417   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0417   -5.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -2.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9042   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3292   -2.9792    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9167   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
  8 15  1  6     0  0
 16  9  2  0     0  0
 10 17  1  1     0  0
  6 18  1  1     0  0
 19  9  1  0     0  0
 20 22  1  0     0  0
 21 15  1  0     0  0
 22 10  1  0     0  0
 11 23  1  1     0  0
 24 18  1  0     0  0
 25 18  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 32  1  0     0  0
 33 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.02227639471115

><pIC50 value against TTDR00716>
6.02227639471115

$$$$

          11280715352D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    5.4167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -5.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9750   -3.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7417   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -6.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9500   -4.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.4167    0.1083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.5167   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7000   -5.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2917   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  2  2  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23  6  2  0     0  0
 24 17  2  0     0  0
 25 27  1  0     0  0
 26 13  1  0     0  0
 27 14  2  0     0  0
 28 26  1  0     0  0
 29 34  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 28  2  0     0  0
 33 28  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 29  1  0     0  0
 37 36  1  0     0  0
 15  7  1  0     0  0
 22 21  1  0     0  0
 18 25  2  0     0  0
 23 24  1  0     0  0
 35 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.50863830616573

><pIC50 value against TTDR00716>
6.50863830616573

$$$$

          11280715022D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    4.2375   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833    1.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500    0.7708    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3625   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    2.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -1.6542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2333    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -3.8292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8625    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    3.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    3.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 17  1  0     0  0
  5 20  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  2  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  4  2  0     0  0
 15  1  2  0     0  0
 16  8  1  0     0  0
 17  5  1  0     0  0
 18  6  2  0     0  0
 19 16  2  0     0  0
 20 19  1  0     0  0
 21 13  1  0     0  0
 22  6  1  0     0  0
 10 23  1  6     0  0
 24 30  1  0     0  0
 25  7  2  0     0  0
 26  8  2  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29 13  2  0     0  0
 30 23  1  0     0  0
 31 28  2  0     0  0
 32 27  2  0     0  0
 33 21  2  0     0  0
 34 24  1  0     0  0
 35 29  1  0     0  0
 36 35  2  0     0  0
 19 31  1  0     0  0
 11  9  1  0     0  0
 32 21  1  0     0  0
 36 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.23657200643706

><pIC50 value against TTDR00716>
7.23657200643706

$$$$

          11280715282D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -4.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7125   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6 18  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11 12  1  0     0  0
 12 16  1  0     0  0
 13  4  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18 23  1  0     0  0
 19 22  1  0     0  0
 20 10  1  0     0  0
 21  7  2  0     0  0
 22  8  1  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26  5  1  0     0  0
 27 34  2  0     0  0
 28 30  1  0     0  0
 29  2  1  0     0  0
 30 13  2  0     0  0
 31 17  1  0     0  0
 32 28  1  0     0  0
 33 35  2  0     0  0
 34 36  1  0     0  0
 35 31  1  0     0  0
 36 31  2  0     0  0
  6 19  1  0     0  0
 24 25  1  0     0  0
 12 26  2  0     0  0
 20 28  2  0     0  0
 27 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.33724216831843

><pIC50 value against TTDR00716>
5.33724216831843

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    5.0417   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4417    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5042   -2.0167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0500   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0375    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5625   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8000   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9250   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -0.6042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2750    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 23  1  0     0  0
  8 10  1  0     0  0
  9 14  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12  3  2  0     0  0
 13  1  2  0     0  0
 14  7  2  0     0  0
 15  2  2  0     0  0
 16  5  1  0     0  0
 17  8  2  0     0  0
 18 26  1  0     0  0
 19 13  1  0     0  0
 20 19  2  0     0  0
 21  8  1  0     0  0
 10 22  1  1     0  0
 23 18  1  0     0  0
 24 27  1  0     0  0
 25  5  2  0     0  0
 26 19  1  0     0  0
 27 22  1  0     0  0
 28 16  1  0     0  0
 29 16  2  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 31  2  0     0  0
 20 12  1  0     0  0
 32 29  1  0     0  0
  9 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.06550154875643

><pIC50 value against TTDR00716>
9.06550154875643

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    6.8792    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -0.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0542    1.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0042   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    1.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5750    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4875    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  2  1  0     0  0
  6 15  1  0     0  0
  7  4  2  0     0  0
  8  9  3  0     0  0
  9  7  1  0     0  0
 10 11  1  0     0  0
 11 21  1  0     0  0
 12 10  2  0     0  0
 13 18  1  0     0  0
 14  1  2  0     0  0
 15 11  2  0     0  0
 16  5  2  0     0  0
 17  4  1  0     0  0
 18 16  1  0     0  0
 19 17  2  0     0  0
 20  7  1  0     0  0
 21 19  1  0     0  0
 22 19  1  0     0  0
 23  2  1  0     0  0
 24  2  1  0     0  0
 25  3  1  0     0  0
 26  3  1  0     0  0
 27  5  1  0     0  0
 28 27  2  0     0  0
 29 28  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 32 26  1  0     0  0
 31 32  1  0     0  0
 18 29  2  0     0  0
 20 22  2  0     0  0
  6 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.92081875395237

><pIC50 value against TTDR00716>
7.88605664769316

$$$$

          11280714542D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -0.2708   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.5542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2708   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.2083    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3667    0.2958    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8625    0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1333    1.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4750    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3125    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0000    0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4333   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125    2.9708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.0958   -2.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.9583   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 15  1  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  5  1  0     0  0
 18 11  1  0     0  0
 19  7  2  0     0  0
 20 13  2  0     0  0
 21 10  2  0     0  0
 22  5  1  0     0  0
 23 17  1  0     0  0
 24 17  2  0     0  0
 25 20  1  0     0  0
 26  3  1  0     0  0
 27 29  2  0     0  0
 28 23  2  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 32  8  1  0     0  0
 33 13  1  0     0  0
 34 33  2  0     0  0
 35 34  1  0     0  0
 16 19  1  0     0  0
 10 18  1  0     0  0
 35 25  2  0     0  0
 27 28  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.31875876262441

><pIC50 value against TTDR00716>
7.31875876262441

$$$$

          11280715352D 1   1.00000     0.00000     0

 43 50  0     0  0            999 V2000
   -0.1333   -0.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4625    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4333   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0500   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917    1.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7042   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917    1.5583    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8292    2.0208    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5292   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -0.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -5.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2875    1.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5417    3.0708    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500    1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0500    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 36  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6 23  1  0     0  0
  7  5  1  0     0  0
  8 33  2  0     0  0
  9  7  1  0     0  0
 10  7  1  0     0  0
 11 32  2  0     0  0
 12 17  2  0     0  0
 13 20  1  0     0  0
 14 34  2  0     0  0
 15 14  1  0     0  0
 16  2  1  0     0  0
 17  1  1  0     0  0
 18 39  2  0     0  0
 19 21  3  0     0  0
 20  3  1  0     0  0
 21 18  1  0     0  0
 22  3  2  0     0  0
 23 13  1  0     0  0
 24 30  1  0     0  0
 25 29  1  0     0  0
 26  1  1  0     0  0
 27 15  1  0     0  0
 28  9  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31  9  1  0     0  0
 32 42  1  0     0  0
 33 27  1  0     0  0
 34 38  1  0     0  0
 35  4  2  0     0  0
 36 41  1  0     0  0
 37  6  2  0     0  0
 38 26  1  0     0  0
 39 43  1  0     0  0
 40 24  1  0     0  0
 41 13  1  0     0  0
 42 27  2  0     0  0
 43 38  2  0     0  0
 12 22  1  0     0  0
 18 14  1  0     0  0
  2  6  1  0     0  0
  8 16  1  0     0  0
  8 11  1  0     0  0
 25 31  1  0     0  0
 24 28  1  0     0  0
 40 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.69897000433602

><pIC50 value against TTDR00716>
7.69897000433602

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 33  0     1  0            999 V2000
    5.3542   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8292   -5.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4375   -5.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3917   -5.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9500   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -5.6417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9542   -5.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3542   -6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3875   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8250   -4.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4667   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4750   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -6.5417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0792   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -5.6375    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2667   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
  8 15  1  1     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
  6 18  1  1     0  0
 19  9  1  0     0  0
 11 20  1  6     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 25  1  0     0  0
 10 24  1  6     0  0
 25 20  1  0     0  0
 26 23  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 29 22  1  0     0  0
 30 22  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 31  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.43179827593301

><pIC50 value against TTDR00716>
7.43179827593301

$$$$

          11280714492D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    5.7667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 11  2  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 15  9  1  0     0  0
 16 15  1  0     0  0
 17  4  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 12  1  0     0  0
 21 15  2  0     0  0
 22 13  1  0     0  0
 23 18  1  0     0  0
 24 22  2  0     0  0
 25 23  2  0     0  0
 21 17  1  0     0  0
 13 18  2  0     0  0
 10  2  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.95860731484177

><pIC50 value against TTDR00716>
8.95860731484177

$$$$

          11280715512D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
   -4.0803   -7.4195    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3902   -8.2652    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2894   -8.2280    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5316   -7.3472    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7859   -6.8607    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7738   -6.1855    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5790   -6.0055    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9991   -6.7156    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4536   -7.3346    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6964   -7.0070    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0323   -6.3612    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7870   -5.3610    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8142   -3.7142    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5245   -4.1422    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5085   -4.9649    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0929   -4.1165    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0814   -4.9389    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6355   -5.3383    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3413   -4.9165    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3257   -4.0910    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6083   -3.6953    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0137   -7.4269    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7324   -7.0221    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4425   -7.4421    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7411   -6.1971    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1613   -7.0372    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8714   -7.4572    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1700   -6.2122    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8889   -5.8074    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8975   -4.9824    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6163   -4.5776    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8626   -8.2822    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5901   -7.0524    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8294   -6.7102    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9065   -5.2483    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6337   -8.1398    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3001   -7.4725    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2491   -7.4266    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  1  2  1  0     0  0
 10 22  1  0     0  0
  6 11  1  0     0  0
 22 23  1  0     0  0
  6  7  1  0     0  0
 23 24  1  0     0  0
  6 12  1  0     0  0
 23 25  2  0     0  0
 12 17  2  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
 16 13  2  0     0  0
 26 28  1  1     0  0
  2  3  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  3  4  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 27 32  2  0     0  0
 15 12  1  0     0  0
 27 33  1  0     0  0
  4  5  1  0     0  0
  8 34  1  0     0  0
  5  1  2  0     0  0
  7 35  2  0     0  0
 16 17  1  0     0  0
  9 36  2  0     0  0
  7  8  1  0     0  0
 33 37  1  0     0  0
 17 18  1  0     0  0
 34 38  1  0     0  0
 38  1  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.60205999132796

><pIC50 value against TTDR00716>
5.60205999132796

$$$$

          11280715272D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
   -1.6125   -1.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5375   -0.3542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6083   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.1875    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1875   -1.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3292   -0.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -1.1750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9000   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -1.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5917    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7500   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9000   -3.6500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1250    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6208   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7500   -1.1792    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.0417    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  7 12  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  3  2  0     0  0
 12  4  1  0     0  0
 13  1  1  0     0  0
 14 17  1  0     0  0
 15 16  1  0     0  0
 16  8  1  0     0  0
 17 13  1  0     0  0
 18  6  1  0     0  0
 19  7  2  0     0  0
 20 14  2  0     0  0
 21 18  2  0     0  0
 22  9  1  0     0  0
  6 23  1  6     0  0
 24  1  1  0     0  0
 25  2  1  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 14 11  1  0     0  0
 10  9  2  0     0  0
  4  2  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.74472749489669

><pIC50 value against TTDR00716>
5.74472749489669

$$$$

          11280715402D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -0.0708    0.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4417    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0667   -0.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7917   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4917   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0542   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125    1.1000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.6083    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 22  1  0     0  0
  1  4  1  0     0  0
  5  3  1  0     0  0
  6 16  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13  7  1  0     0  0
 14 15  1  0     0  0
 15  4  1  0     0  0
 16 17  1  0     0  0
 17  4  1  0     0  0
 18  5  2  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21 29  1  0     0  0
 22 30  1  0     0  0
 23  9  1  0     0  0
 24 12  1  0     0  0
 25 27  1  0     0  0
 26  5  1  0     0  0
 27 10  2  0     0  0
 28 13  1  0     0  0
 29 28  1  0     0  0
 30 28  1  0     0  0
 31 25  1  0     0  0
 32 11  2  0     0  0
 33 12  1  0     0  0
 34 26  1  0     0  0
 35 33  2  0     0  0
 24 23  1  0     0  0
  6 14  1  0     0  0
 32 35  1  0     0  0
 19 25  2  0     0  0
  3 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.88605664769316

><pIC50 value against TTDR00716>
5.88605664769316

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1167   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  1     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 25  2  0     0  0
 20 12  1  0     0  0
 21 23  1  0     0  0
 22  8  1  0     0  0
 23  9  2  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 26 10  2  0     0  0
 27 31  2  0     0  0
 28 12  1  0     0  0
 29 22  2  0     0  0
 30 28  2  0     0  0
 31 29  1  0     0  0
  5 15  1  0     0  0
 27 19  1  0     0  0
 20 18  1  0     0  0
 30 26  1  0     0  0
 17 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.49485002168009

><pIC50 value against TTDR00716>
5.49485002168009

$$$$

          11280715022D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
   -0.9708    1.6583    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2417   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    2.9333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -0.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2250    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5583    1.4333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -1.3417    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.7375    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -1.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542    1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9208    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -3.5167    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.4333    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5750    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4  6  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 12  3  0     0  0
  8 11  1  0     0  0
  9 15  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12 18  1  0     0  0
 13  1  1  0     0  0
 14  2  2  0     0  0
 15 23  2  0     0  0
 16  8  2  0     0  0
 17 20  1  0     0  0
 18 26  1  0     0  0
 19 13  1  0     0  0
 20  3  1  0     0  0
 21  8  1  0     0  0
 11 22  1  6     0  0
 23 30  1  0     0  0
 24 32  1  0     0  0
 25 27  1  0     0  0
 26 28  2  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 31  1  0     0  0
 30 17  1  0     0  0
 31 33  2  0     0  0
 32 22  1  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
 35 21  1  0     0  0
  4 10  1  0     0  0
 18 25  2  0     0  0
 29  9  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.58502665202918

><pIC50 value against TTDR00716>
6.58502665202918

$$$$

          11280715102D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    5.7750   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -8.8875    0.0000 N   0  3  0  0  0  0           0  0  0
    6.4167   -6.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6292   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6750   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -5.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0875   -9.3542    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1792   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -7.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -3.4875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9375   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 23  2  0     0  0
  5 17  1  0     0  0
  6  5  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9  7  1  0     0  0
 10  3  2  0     0  0
 11  7  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16 10  1  0     0  0
 17 21  1  0     0  0
 18 20  1  0     0  0
 19  6  2  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22 28  2  0     0  0
 23 29  1  0     0  0
 24 26  1  0     0  0
 25 15  1  0     0  0
 26 12  2  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29 25  2  0     0  0
 30 10  1  0     0  0
 31 13  2  0     0  0
 32 31  1  0     0  0
  5 18  1  0     0  0
 16  9  1  0     0  0
 32 30  2  0     0  0
 11 24  2  0     0  0
  4 22  1  0     0  0
M  CHG  2   4   1  14  -1
M  END

><pIC50 value against TTDC00065>
5.81815641205523

><pIC50 value against TTDR00716>
5.81815641205523

$$$$

          11280715342D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.8042   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7542   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0750   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -0.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2167   -0.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.5917   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  4  1  0     0  0
 14 18  1  0     0  0
 15 19  1  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22  3  2  0     0  0
 23  6  2  0     0  0
 24 17  2  0     0  0
 25 26  1  0     0  0
 26 13  2  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 29 31  1  0     0  0
 30 22  1  0     0  0
 31 30  1  0     0  0
 14  7  1  0     0  0
 20 21  1  0     0  0
 16 25  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.76955107862173

><pIC50 value against TTDR00716>
6.76955107862173

$$$$

          11280714512D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    3.8000    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2417    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    1.4833    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9500   -0.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0792    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    1.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2292    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3 17  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9 16  1  0     0  0
 10 18  1  0     0  0
 11  4  1  0     0  0
 12 15  3  0     0  0
 13  7  1  0     0  0
 14 19  3  0     0  0
 15  8  1  0     0  0
 16  3  2  0     0  0
 17 10  1  0     0  0
 18  6  1  0     0  0
 19 25  1  0     0  0
 20 22  1  0     0  0
 21  6  2  0     0  0
 22  8  1  0     0  0
 23 10  1  0     0  0
 24 11  1  0     0  0
 25 29  1  0     0  0
 26 23  1  0     0  0
 27  4  2  0     0  0
 28 30  1  0     0  0
 29 31  2  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32  7  1  0     0  0
 33 11  2  0     0  0
 34 27  1  0     0  0
 35 34  2  0     0  0
 36 24  2  0     0  0
 37 33  1  0     0  0
 38 37  2  0     0  0
  2 20  1  0     0  0
 35 24  1  0     0  0
 36 38  1  0     0  0
 28 25  2  0     0  0
  9 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.2518119729938

><pIC50 value against TTDR00716>
6.2518119729938

$$$$

          11280714492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    5.0792   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.9667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.2875   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000   -2.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3792   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3917   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -5.7792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6375   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -3.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  2  0     0  0
  4 16  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  8  3  0     0  0
  8  5  1  0     0  0
  9  6  2  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  2  0     0  0
 13 14  2  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 15  1  0     0  0
 17  5  2  0     0  0
 18  6  1  0     0  0
 19 22  1  0     0  0
 20  9  1  0     0  0
 21 15  2  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 21 17  1  0     0  0
 19 11  2  0     0  0
 13  3  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715402D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
   -0.9583    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4458    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.9125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8583   -0.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6750   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5750   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.7667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1792    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6750    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0292   -1.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    1.5333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.2625    1.1208    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.5000   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 23  1  0     0  0
  1  7  1  0     0  0
  8 17  1  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  5  2  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 16  1  0     0  0
 16  7  1  0     0  0
 17 18  1  0     0  0
 18  7  1  0     0  0
 19  3  2  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22  9  2  0     0  0
 23 35  1  0     0  0
 24 34  1  0     0  0
 25 10  1  0     0  0
 26 11  1  0     0  0
 27  4  2  0     0  0
 12 28  1  1     0  0
 29 21  2  0     0  0
 30 31  1  0     0  0
 31 13  2  0     0  0
 32 14  1  0     0  0
 33 38  1  0     0  0
 34 32  1  0     0  0
 35 32  1  0     0  0
 36 30  1  0     0  0
 37 29  1  0     0  0
 38 12  1  0     0  0
  8 15  1  0     0  0
 25 26  1  0     0  0
 20 30  2  0     0  0
 29 27  1  0     0  0
  6 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.63827216398241

><pIC50 value against TTDR00716>
6.63827216398241

$$$$

          11280714452D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    4.5667   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -4.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6792    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3458   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -4.9125    0.0000 O   0  5  0  0  0  0           0  0  0
   -3.0583   -1.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8917   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -5.3375    0.0000 S   0  0  0  0  0  0           0  0  0
    7.8250   -5.6167    0.0000 Li  0  3  0  0  0  0           0  0  0
    1.9167    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7708   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10 32  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17 24  1  0     0  0
 18  9  1  0     0  0
 19 17  1  0     0  0
 20  9  2  0     0  0
 21  7  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 15  1  0     0  0
 27 26  2  0     0  0
 11 28  1  6     0  0
 29 34  1  0     0  0
 30 35  1  0     0  0
 32 29  1  0     0  0
 33  7  2  0     0  0
 34 26  1  0     0  0
 35 28  1  0     0  0
 36 19  1  0     0  0
 37 19  1  0     0  0
 38 21  1  0     0  0
 39 21  2  0     0  0
 40 30  1  0     0  0
 41 33  1  0     0  0
 42 41  2  0     0  0
 13 27  1  0     0  0
 42 39  1  0     0  0
  4  8  2  0     0  0
 25 17  2  0     0  0
M  CHG  2  18  -1  31   1
M  END

><pIC50 value against TTDC00065>
9.04575749056067

><pIC50 value against TTDR00716>
9.04575749056067

$$$$

          11280715312D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    6.0000   -2.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7542   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7250   -4.7375    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3375   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -4.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8292   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4792   -4.3625    0.0000 O   0  5  0  0  0  0           0  0  0
    7.7750   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -2.9917    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.7292   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -1.1667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9542   -0.8792    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.2917   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -5.9375    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 27  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 18  1  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
  1 12  1  6     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15  9  1  0     0  0
 16 14  2  0     0  0
 17  7  1  0     0  0
 18 25  1  0     0  0
 19 24  1  0     0  0
 20 10  2  0     0  0
 21  9  2  0     0  0
 22 10  1  0     0  0
 23  4  1  0     0  0
 24 12  1  0     0  0
 25 12  1  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28  6  1  0     0  0
 29 20  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
  8 19  1  0     0  0
 22 17  1  0     0  0
 29 23  2  0     0  0
 16 11  1  0     0  0
  5 26  1  0     0  0
M  CHG  2   5   1  13  -1
M  END

><pIC50 value against TTDC00065>
6.07058107428571

><pIC50 value against TTDR00716>
6.07058107428571

$$$$

          11280715222D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    0.6917   -0.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -0.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6875   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.1042    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2208   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.8125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2333   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  6  2  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 13  1  0     0  0
 11 16  1  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14 10  1  0     0  0
 15 14  2  0     0  0
 16 10  2  0     0  0
 17  2  2  0     0  0
 18 12  2  0     0  0
 19  4  2  0     0  0
 20  6  1  0     0  0
 21  7  1  0     0  0
 22  8  1  0     0  0
 23 12  1  0     0  0
 24 19  1  0     0  0
 25 24  2  0     0  0
 26 18  1  0     0  0
 27 20  2  0     0  0
 28 23  2  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
  7  3  1  0     0  0
 21 29  2  0     0  0
 25 18  1  0     0  0
 26 30  2  0     0  0
 11 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.95860731484178

><pIC50 value against TTDR00716>
5.95860731484178

$$$$

          11280715022D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -1.9083   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6208   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    1.5333    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9083   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5875    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208    0.5833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4125   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2458   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125    0.6083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8375    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    2.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4208    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9667   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 20  1  0     0  0
  5  7  2  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9 12  1  0     0  0
 10 14  3  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14 23  1  0     0  0
 15  1  1  0     0  0
 16  8  2  0     0  0
 17 13  1  0     0  0
 18  3  2  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 27  2  0     0  0
 24 15  1  0     0  0
 25  8  1  0     0  0
 26 28  2  0     0  0
 27 29  1  0     0  0
 28 24  1  0     0  0
 29 24  2  0     0  0
 30  6  2  0     0  0
 31 33  2  0     0  0
 32 25  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  5 11  1  0     0  0
 26 23  1  0     0  0
 19  4  1  0     0  0
 31 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.30102999566398

><pIC50 value against TTDR00716>
8.30102999566398

$$$$

          11280715282D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    3.5875   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -0.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0000   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7250    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417    1.9208    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5500    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    3.3958    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3625    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    3.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375    3.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    1.9333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.7208    0.2625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8667    3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  2  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12 14  1  0     0  0
 13  9  1  0     0  0
 14  4  2  0     0  0
 15 18  1  0     0  0
 16  5  1  0     0  0
 17 13  1  0     0  0
 18  9  2  0     0  0
 19  7  2  0     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
 22 16  2  0     0  0
 23 11  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 22  1  0     0  0
 27 28  2  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 13  1  0     0  0
 33 16  1  0     0  0
 34 33  2  0     0  0
 35 34  1  0     0  0
 10  8  2  0     0  0
  4  7  1  0     0  0
 21 12  2  0     0  0
 35 26  2  0     0  0
 29 27  1  0     0  0
 15 17  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.22184874961636

><pIC50 value against TTDR00716>
9.22184874961636

$$$$

          11280715162D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -0.6750   -5.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -4.3750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8417   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6333   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6208   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -1.4125    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.0500   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6 18  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21  8  2  0     0  0
 22 23  1  0     0  0
 23 11  2  0     0  0
 24 22  1  0     0  0
 25 12  1  0     0  0
 26 13  2  0     0  0
 27 26  1  0     0  0
  6 17  1  0     0  0
 19 20  1  0     0  0
 27 25  2  0     0  0
 22 16  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6

><pIC50 value against TTDR00716>
6

$$$$

          11280714512D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
    0.1417    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -0.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2750   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3083    0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1750   -0.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7167    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -1.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042    0.6458    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.7250   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5000    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5750    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7208   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    2.7083    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8542    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -3.0625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7125    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1708   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  6  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 15  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 18  1  0     0  0
 12  7  1  0     0  0
 13 16  1  0     0  0
 14  2  1  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17 12  1  0     0  0
 18  7  2  0     0  0
 19  3  1  0     0  0
 20  4  2  0     0  0
 21  5  2  0     0  0
 22  8  1  0     0  0
 23 13  2  0     0  0
 24 15  1  0     0  0
 25 13  1  0     0  0
 16 26  1  1     0  0
 27 24  1  0     0  0
 28 31  1  0     0  0
 29  8  2  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 22  1  0     0  0
 33 22  2  0     0  0
 34 28  1  0     0  0
 35 30  1  0     0  0
 36 30  1  0     0  0
 37 29  1  0     0  0
 38 37  2  0     0  0
 39 36  1  0     0  0
 40 35  1  0     0  0
 41 39  1  0     0  0
 19 14  1  0     0  0
 38 33  1  0     0  0
 11 17  2  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.14874165128093

><pIC50 value against TTDR00716>
9.14874165128093

$$$$

          11280715402D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    0.2917   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8667   -2.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5750   -3.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1542   -1.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2542    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9958    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6625    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    0.7458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2792   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  5  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19  1  2  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 11  2  0     0  0
 23 14  1  0     0  0
 24 25  1  0     0  0
 25 12  2  0     0  0
 26 30  1  0     0  0
 27  3  1  0     0  0
 28 24  1  0     0  0
 29 11  1  0     0  0
 30 27  1  0     0  0
 31 13  2  0     0  0
 32 14  1  0     0  0
 33 32  2  0     0  0
  7 17  1  0     0  0
 26  4  1  0     0  0
 23 21  1  0     0  0
 31 33  1  0     0  0
 20 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.36653154442041

><pIC50 value against TTDR00716>
5.36653154442041

$$$$

          11280715402D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    6.2417   -1.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -3.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3417   -2.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5250   -3.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6250   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -3.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2292   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -1.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8625   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -3.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5542   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -0.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.7000   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 22  1  0     0  0
  1  5  1  0     0  0
  6 17  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18  5  1  0     0  0
 19  2  2  0     0  0
 20  9  1  0     0  0
 21  7  2  0     0  0
 22 31  1  0     0  0
 23 30  1  0     0  0
 24  9  1  0     0  0
 25 13  1  0     0  0
 10 26  1  1     0  0
 27 28  1  0     0  0
 28 11  2  0     0  0
 29 14  1  0     0  0
 30 29  1  0     0  0
 31 29  1  0     0  0
 32 27  1  0     0  0
 33 10  1  0     0  0
 34 33  1  0     0  0
 35 12  2  0     0  0
 36 13  1  0     0  0
 37 36  2  0     0  0
 25 24  1  0     0  0
  6 15  1  0     0  0
 37 35  1  0     0  0
 27 20  2  0     0  0
  4 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.95860731484178

><pIC50 value against TTDR00716>
5.95860731484178

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 20  0     1  0            999 V2000
    4.2167   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -4.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.5042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5583   -3.8625    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4542   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.8667    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
    5.8625   -5.3167    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  7  1  0     0  0
  5  2  1  0     0  0
  6  2  2  0     0  0
  7 13  2  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
 11 17  1  0     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14  5  2  0     0  0
 15  1  1  0     0  0
 16 15  2  0     0  0
  8 17  1  1     0  0
 18 16  1  0     0  0
 19 12  1  0     0  0
 18 12  2  0     0  0
 14  7  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.14874165128093

><pIC50 value against TTDR00716>
6.14874165128093

$$$$

          11280715512D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -4.5734  -12.0544    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2697  -10.8188    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0753  -10.6413    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4931  -11.3526    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9457  -11.9699    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1896  -11.6399    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4630  -10.9920    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2853   -9.9943    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3178   -8.3477    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0266   -8.7779    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0081   -9.6007    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5952   -8.7476    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5811   -9.5700    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1370   -9.9671    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8414   -9.5431    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8233   -8.7177    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1047   -8.3243    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3233  -11.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4052   -9.8852    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1232  -12.7756    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7408  -12.0677    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8938  -12.8213    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.7018  -13.0095    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7666  -13.8510    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0064  -14.1594    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4662  -13.5288    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4782  -12.0577    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2392  -11.6505    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9485  -12.0727    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6654  -11.6662    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6721  -10.8403    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9557  -10.4227    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2416  -10.8316    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3898  -10.4319    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1025  -10.8491    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3948   -9.6060    0.0000 O   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  8 13  2  0     0  0
 31 34  1  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
 17 12  1  0     0  0
 34 36  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.69897000433602

><pIC50 value against TTDR00716>
9.69897000433602

$$$$

          11280715142D 1   1.00000     0.00000     0

 30 30  0     1  0            999 V2000
    6.6000   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -1.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3125   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -1.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0292   -1.6375    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8875   -1.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6000   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3125   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7417   -0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8875   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8875   -1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3000    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0292   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    0.0125    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1250    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -3.7000    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5167    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  4  2  0     0  0
  7 11  1  6     0  0
 12 27  1  0     0  0
 13  5  1  0     0  0
 14 11  1  0     0  0
 15  4  1  0     0  0
  6 16  1  6     0  0
 17 22  1  0     0  0
 18 23  1  0     0  0
 19 25  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
  5 22  1  1     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 16  1  0     0  0
 26  7  1  0     0  0
 27 30  1  0     0  0
 28 19  1  0     0  0
 29 18  1  0     0  0
 30 26  1  0     0  0
 24 18  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.5016894462104

><pIC50 value against TTDR00716>
6.5016894462104

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    2.5667   -4.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8125   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9375   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1000   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125    0.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3375   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  2  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12 23  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 10  2  0     0  0
 16  3  2  0     0  0
 17  2  2  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22  9  2  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 13  1  0     0  0
 26 18  1  0     0  0
 27 28  1  0     0  0
 28 14  2  0     0  0
 29 27  1  0     0  0
 30  6  1  0     0  0
 31  5  1  0     0  0
 32 15  1  0     0  0
 33 18  2  0     0  0
 34 33  1  0     0  0
 35 31  2  0     0  0
 36 30  2  0     0  0
  5  6  2  0     0  0
 36 35  1  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
 32 34  2  0     0  0
 27 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.18045606445813

><pIC50 value against TTDR00716>
6.18045606445813

$$$$

          11280714492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    5.7667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -3.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8875   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 11  2  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16  4  2  0     0  0
 17 14  1  0     0  0
 18 13  2  0     0  0
 19 17  1  0     0  0
 20 21  2  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
 23 19  1  0     0  0
 18 16  1  0     0  0
 17 22  2  0     0  0
 10  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.39794000867204

><pIC50 value against TTDR00716>
7.39794000867204

$$$$

          11280715162D 1   1.00000     0.00000     0

 42 48  0     1  0            999 V2000
    5.0250   -8.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2500   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -7.5500    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3167   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -9.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -9.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -6.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6417   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0167   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -6.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -8.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7875   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -3.1125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.7625  -10.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042  -10.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375  -11.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125  -10.9667    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  1  1  0     0  0
  5 12  2  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12 29  1  0     0  0
 13  9  2  0     0  0
 14 16  1  0     0  0
  4 15  1  1     0  0
 16 15  1  0     0  0
 17 27  1  0     0  0
 18  3  2  0     0  0
 19  2  2  0     0  0
 20 14  2  0     0  0
 21  9  1  0     0  0
 22 11  2  0     0  0
 23  6  2  0     0  0
 24 11  1  0     0  0
 25 10  1  0     0  0
 26 10  1  0     0  0
 27 16  2  0     0  0
 28 13  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 13  1  0     0  0
 32 24  1  0     0  0
 33 34  1  0     0  0
 34 21  2  0     0  0
 35 33  1  0     0  0
 36  8  1  0     0  0
 37  7  1  0     0  0
 38 22  1  0     0  0
 39 24  2  0     0  0
 40 39  1  0     0  0
 41 37  2  0     0  0
 42 36  2  0     0  0
  7  8  2  0     0  0
 42 41  1  0     0  0
 17 20  1  0     0  0
 30 12  1  0     0  0
 31 32  1  0     0  0
 40 38  2  0     0  0
 33 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.44369749923271

><pIC50 value against TTDR00716>
5.44369749923271

$$$$

          11280715502D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   13.3793  -10.5627    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3588  -11.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0626  -11.8092    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7849  -11.4119    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7989  -10.5843    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0945  -10.1621    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1668   -7.2995    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3533   -8.1040    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -8.3431    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7650   -6.7369    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7458   -7.7761    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5532   -6.9723    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0629   -6.3144    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5003   -8.1273    0.0000 C   0  0  3  0  0  0           0  0  0
   10.8918   -6.2995    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4157   -6.9423    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2448   -7.7539    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8614   -8.3059    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6493   -8.0474    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8171   -7.2317    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1991   -6.6834    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5123   -8.9507    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8027   -9.3682    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8127  -10.1881    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5300  -10.5932    0.0000 N   0  0  3  0  0  0           0  0  0
   11.2389  -10.1723    0.0000 C   0  0  3  0  0  0           0  0  0
   11.2304   -9.3462    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5389  -11.4165    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2564  -11.8206    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3787   -7.0609    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.5984   -6.9718    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.9565  -10.5760    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9657  -11.3994    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6650  -10.1563    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8302  -11.8359    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1127  -11.4320    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4041  -11.8514    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6866  -11.4475    0.0000 C   0  0  0  0  0  0           0  0  0
  9 11  2  0     0  0
 18 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
 12 10  2  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 10  7  1  0     0  0
 14 22  1  0     0  0
 22 23  1  0     0  0
  2  3  2  0     0  0
  5  6  1  0     0  0
 11 12  1  0     0  0
  6  1  2  0     0  0
 12 13  1  0     0  0
 22 27  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 25 28  1  0     0  0
 11 14  1  0     0  0
 28 29  2  0     0  0
  3  4  1  0     0  0
  7 30  1  0     0  0
 13 15  1  0     0  0
 20 31  1  0     0  0
 14 17  1  0     0  0
 26 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
  7  8  2  0     0  0
 32 34  1  0     0  0
 28 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
  8  9  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
 34  1  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.74472749489669

><pIC50 value against TTDR00716>
7.74472749489669

$$$$

          11280715322D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    6.3125   -6.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1250   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -7.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667  -10.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1750   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -10.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792  -10.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1875   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -7.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5625  -11.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625  -11.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -8.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7875   -5.4000    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  6  1  0     0  0
  5 15  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8 10  2  0     0  0
  9  3  2  0     0  0
 10 21  1  0     0  0
 11 10  1  0     0  0
 12  1  1  0     0  0
 13  2  2  0     0  0
 14  8  1  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17  9  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 22  1  0     0  0
 22 18  1  0     0  0
 23  9  1  0     0  0
 24  7  1  0     0  0
 25 19  2  0     0  0
 26 25  1  0     0  0
 27 17  1  0     0  0
 28 20  2  0     0  0
 29 23  2  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
  7  5  1  0     0  0
 24 30  2  0     0  0
 17 26  2  0     0  0
 31 27  2  0     0  0
 14 16  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.22914798835786

><pIC50 value against TTDR00716>
6.22914798835786

$$$$

  SciTegic01161211223D

 33 36  0  0  0  0            999 V2000
    0.9511   -8.6697    0.0000 N   0  0
    1.2126   -9.4507    0.0000 C   0  0
    2.0376   -9.4455    0.0000 C   0  0
    2.2876   -8.6592    0.0000 C   0  0  2  0  0  0
    1.6170   -8.1786    0.0000 C   0  0
    1.6114   -7.3536    0.0000 O   0  0
    3.0706   -8.3992    0.0000 N   0  0
    3.6872   -8.9473    0.0000 C   0  0
    3.6945   -9.7740    0.0000 C   0  0
    3.0335  -10.2662    0.0000 N   0  0
    3.3014  -11.0465    0.0000 C   0  0
    4.1264  -11.0328    0.0000 N   0  0
    4.3681  -10.2440    0.0000 C   0  0
    2.2453  -10.0224    0.0000 C   0  0
    1.6401  -10.5831    0.0000 C   0  0
    0.8521  -10.3354    0.0000 C   0  0
    0.2473  -10.8953    0.0000 C   0  0
    0.4300  -11.7007    0.0000 C   0  0
    1.2230  -11.9432    0.0000 C   0  0
    1.8245  -11.3817    0.0000 C   0  0
   -0.1756  -12.2583    0.0000 C   0  0
   -0.7801  -12.8198    0.0000 N   0  0
   -1.9014   -8.6750    0.0000 C   0  0
   -1.9026   -9.5023    0.0000 C   0  0
   -1.1878   -9.9152    0.0000 C   0  0
   -0.4713   -9.5019    0.0000 C   0  0
   -0.4742   -8.6713    0.0000 C   0  0
   -1.1896   -8.2622    0.0000 C   0  0
    0.2387   -8.2561    0.0000 C   0  0
    3.2369   -7.5911    0.0000 C   0  0
    4.0199   -7.3312    0.0000 C   0  0
    4.1824   -6.5252    0.0000 C   0  0
    4.9643   -6.2620    0.0000 N   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
  4  5  1  0
  5  1  1  0
 21 22  3  0
 18 21  1  0
  5  6  2  0
 23 24  2  0
 10 11  1  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 13  9  2  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 27 29  1  0
 29  1  1  0
 10 14  1  0
  7 30  1  0
  4  7  1  1
 30 31  1  0
 14 15  1  0
 32 31  1  0
  2  3  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00065>
7.76955107862173

><pIC50 value against TTDR00716>
7.76955107862173

$$$$

          11280715282D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    5.7750   -4.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5917   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3625   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8500   -5.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1500   -1.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3667   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0000   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4375   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -1.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2875   -3.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8750   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  2  2  0     0  0
 11 12  1  0     0  0
 12 21  2  0     0  0
 13  5  1  0     0  0
 14  4  2  0     0  0
 15 18  1  0     0  0
 16  3  1  0     0  0
 17 13  1  0     0  0
 18  5  2  0     0  0
 19  7  2  0     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
 22 16  2  0     0  0
 23 11  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 22  1  0     0  0
 27 28  2  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 13  1  0     0  0
 33 16  1  0     0  0
 34 33  2  0     0  0
 35 34  1  0     0  0
  9 10  1  0     0  0
  3  8  2  0     0  0
 14 12  1  0     0  0
 35 26  2  0     0  0
 29 27  1  0     0  0
 15 17  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.76955107862173

><pIC50 value against TTDR00716>
8.76955107862173

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.7542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292    1.5083    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0125    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8792   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4042    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5 11  2  0     0  0
  6 20  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9 10  3  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13  1  2  0     0  0
 14  4  1  0     0  0
 15 17  2  0     0  0
 16  7  2  0     0  0
 17  6  1  0     0  0
 18 16  1  0     0  0
 19 14  2  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 22 19  1  0     0  0
 23  2  1  0     0  0
 24  2  1  0     0  0
 25  7  1  0     0  0
 26  3  1  0     0  0
 27 25  2  0     0  0
 28 27  1  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 30 29  1  0     0  0
 18 28  2  0     0  0
 22 21  2  0     0  0
  5 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.21467016498923

><pIC50 value against TTDR00716>
7.21467016498923

$$$$

          11280715162D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.6875   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -3.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2500   -3.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9375   -3.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1667   -2.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7917   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -7.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -6.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6417   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -3.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5292   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  3  1  0     0  0
  9 15  1  0     0  0
 10 19  2  0     0  0
 11 22  1  0     0  0
 12 16  3  0     0  0
 13  5  1  0     0  0
 14  1  2  0     0  0
 15  8  2  0     0  0
 16 11  1  0     0  0
 17  9  1  0     0  0
 18  2  2  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21  8  1  0     0  0
 22 21  2  0     0  0
 23  3  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26  3  1  0     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  6  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 20  2  0     0  0
 33 24  1  0     0  0
 34 25  1  0     0  0
 35 34  1  0     0  0
  7 13  2  0     0  0
 11  9  2  0     0  0
 30 10  1  0     0  0
 35 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
10.2218487496164

><pIC50 value against TTDR00716>
10.2218487496164

$$$$

          11280715402D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    4.9542    0.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8917   -0.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9792    1.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    0.9958    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7792   -0.6625    0.0000 N   0  3  0  0  0  0           0  0  0
    5.5250    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -0.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3875   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.4917    0.0000 O   0  5  0  0  0  0           0  0  0
    5.3000   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -1.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750    1.8083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6167    1.8458    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.8167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7 24  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  8  2  0     0  0
 11  1  1  0     0  0
 12 11  1  0     0  0
 13 14  1  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17  4  1  0     0  0
 18  4  2  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23  6  2  0     0  0
 24 33  2  0     0  0
 25 32  1  0     0  0
 26 19  2  0     0  0
 27 29  1  0     0  0
 28 17  1  0     0  0
 29 15  2  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 28  2  0     0  0
 33 28  1  0     0  0
 12 34  1  1     0  0
 35 34  1  0     0  0
 36 35  1  0     0  0
 37 36  1  0     0  0
  2 12  1  0     0  0
 22 21  1  0     0  0
 20 27  2  0     0  0
 23 26  1  0     0  0
 25  7  2  0     0  0
M  CHG  2   7   1  16  -1
M  END

><pIC50 value against TTDC00065>
7.22184874961636

><pIC50 value against TTDR00716>
7.22184874961636

$$$$

          11280715372D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    6.7792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -0.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9917   -1.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6500   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6292   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4792   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -3.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1167   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6250    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375    2.2708    0.0000 F   0  0  0  0  0  0           0  0  0
   10.8417    0.3250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 15  1  0     0  0
  6 12  1  0     0  0
  7  3  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 14  3  0     0  0
 11  2  1  0     0  0
 12  5  2  0     0  0
 13 11  1  0     0  0
 14 26  1  0     0  0
 15  7  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  1  2  0     0  0
 19  8  2  0     0  0
 20 22  1  0     0  0
 21 24  1  0     0  0
 22 25  2  0     0  0
 23 17  1  0     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 31  1  0     0  0
 27 16  1  0     0  0
 28 22  1  0     0  0
 29 21  1  0     0  0
 30 32  1  0     0  0
 31 33  2  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34  8  1  0     0  0
 35 19  1  0     0  0
 36 34  2  0     0  0
 37 36  1  0     0  0
 23 19  1  0     0  0
 37 35  2  0     0  0
 20 21  2  0     0  0
  6  9  2  0     0  0
 26 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.58502665202918

><pIC50 value against TTDR00716>
7.58502665202918

$$$$

          11280714452D 1   1.00000     0.00000     0

 43 45  0     1  0            999 V2000
    4.0292   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -0.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0042    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4583    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1417    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2042   -4.3292    0.0000 O   0  5  0  0  0  0           0  0  0
    6.3542   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0667   -0.3542    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0833   -1.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -4.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    7.6042   -5.0875    0.0000 Li  0  3  0  0  0  0           0  0  0
    1.3792    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6 13  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  1  1  0     0  0
 11 15  1  0     0  0
 12 14  1  0     0  0
 13 31  1  0     0  0
 14  9  1  0     0  0
 15 13  2  0     0  0
 16  4  2  0     0  0
 17  1  2  0     0  0
 18  3  2  0     0  0
 19 12  1  0     0  0
 20 12  2  0     0  0
 21 10  1  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
 24  5  1  0     0  0
 25 17  1  0     0  0
 26 25  2  0     0  0
 14 27  1  6     0  0
 28 35  1  0     0  0
 29 36  1  0     0  0
 31 28  1  0     0  0
 32  8  2  0     0  0
 33  7  2  0     0  0
 34 10  2  0     0  0
 35 25  1  0     0  0
 36 27  1  0     0  0
 37 21  1  0     0  0
 38 21  2  0     0  0
 39 29  1  0     0  0
 40 34  1  0     0  0
 41 33  1  0     0  0
 42 41  2  0     0  0
 43 40  2  0     0  0
 16 26  1  0     0  0
 43 38  1  0     0  0
  2 11  2  0     0  0
 42 32  1  0     0  0
M  CHG  2  19  -1  30   1
M  END

><pIC50 value against TTDC00065>
8.00436480540245

><pIC50 value against TTDR00716>
8.00436480540245

$$$$

          11280715012D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    4.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0958   -0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917    1.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3667    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6375   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    1.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833    0.8708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4250   -3.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9417    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3375   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -5.5750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9750   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5 19  1  0     0  0
  6 20  1  0     0  0
  7 12  1  0     0  0
  8 23  1  0     0  0
  9  1  1  0     0  0
 10 15  1  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  5  2  0     0  0
 16  6  2  0     0  0
 17  1  2  0     0  0
 18  9  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  7  2  0     0  0
 22 18  2  0     0  0
 23 22  1  0     0  0
 24  7  1  0     0  0
 12 25  1  6     0  0
 26 29  1  0     0  0
 27  9  2  0     0  0
 28 27  1  0     0  0
 29 25  1  0     0  0
 30 28  2  0     0  0
 31 26  1  0     0  0
 22 30  1  0     0  0
 14 11  1  0     0  0
 13 10  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.06048074738138

><pIC50 value against TTDR00716>
6.06048074738138

$$$$

          11280714592D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    4.8792   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4500   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2375   -2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -0.3625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 10  1  0     0  0
  5 11  1  0     0  0
  6 17  1  0     0  0
  7  2  1  0     0  0
  8  9  1  0     0  0
  9 19  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12  7  2  0     0  0
 13  3  1  0     0  0
 14  8  2  0     0  0
 15 16  3  0     0  0
 16 14  1  0     0  0
 17  4  2  0     0  0
 18  3  1  0     0  0
 19 22  2  0     0  0
 20  1  2  0     0  0
 21 23  2  0     0  0
 22 12  1  0     0  0
 23 18  1  0     0  0
 24 12  1  0     0  0
 25 28  2  0     0  0
 26 24  1  0     0  0
 27 26  2  0     0  0
 28 23  1  0     0  0
 29  5  1  0     0  0
 30  7  1  0     0  0
 11 31  1  1     0  0
 32 30  2  0     0  0
 33 32  1  0     0  0
 24 33  2  0     0  0
  6 13  2  0     0  0
 19 27  1  0     0  0
  8 21  1  0     0  0
 25 14  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.15490195998574

><pIC50 value against TTDR00716>
8.15490195998574

$$$$

          11280715342D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.1542   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6542   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -0.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5625   -0.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  4  1  0     0  0
 14 18  1  0     0  0
 15 19  1  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22  3  2  0     0  0
 23  6  2  0     0  0
 24 17  2  0     0  0
 25 26  1  0     0  0
 26 13  2  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 14  7  1  0     0  0
 20 21  1  0     0  0
 16 25  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.58502665202918

><pIC50 value against TTDR00716>
5.58502665202918

$$$$

          11280715272D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    1.4542   -0.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1417   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2125   -2.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1292   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -4.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.0333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9667   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17  5  2  0     0  0
 18  7  1  0     0  0
 19 25  1  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22  8  2  0     0  0
 23 11  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26  9  2  0     0  0
 27 31  1  0     0  0
 28 10  1  0     0  0
 29 23  1  0     0  0
 30 28  2  0     0  0
 31 29  2  0     0  0
 20 18  1  0     0  0
  4 12  1  0     0  0
 26 30  1  0     0  0
 16 21  2  0     0  0
 27 19  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6

><pIC50 value against TTDR00716>
6

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
   -1.0833    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    0.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5417    0.2208    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0167    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.3375    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7125    1.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208    0.4958    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5000    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875    1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6500   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  5  7  1  1     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 14  3  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14 18  1  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 17  1  2  0     0  0
 18 22  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25  7  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
 13  9  1  0     0  0
 10  6  2  0     0  0
 31 32  2  0     0  0
 18 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.44369749923271

><pIC50 value against TTDR00716>
7.44369749923271

$$$$

          11280715512D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   12.2413  -17.9716    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5453  -16.7360    0.0000 C   0  0  3  0  0  0           0  0  0
   14.7396  -16.5585    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3217  -17.2699    0.0000 N   0  0  3  0  0  0           0  0  0
   14.8692  -17.8871    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6252  -17.5572    0.0000 N   0  0  3  0  0  0           0  0  0
   16.3518  -16.9091    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5295  -15.9114    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4971  -14.2648    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7881  -14.6950    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8066  -15.5177    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2197  -14.6646    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2338  -15.4871    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9520  -15.8843    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6564  -15.4602    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6382  -14.6348    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9196  -14.2413    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4914  -17.2671    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4096  -15.8022    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6917  -18.6929    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0739  -17.9849    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9208  -18.7386    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0346  -19.7570    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7980  -20.0783    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3490  -19.4389    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1105  -18.9277    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3366  -17.9749    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0542  -17.5678    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7655  -17.9855    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0603  -16.7428    0.0000 O   0  0  0  0  0  0           0  0  0
   18.4831  -17.5784    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1945  -17.9962    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  8 13  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 22  1  0     0  0
 22 26  2  0     0  0
 26 23  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 28 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.42021640338319

><pIC50 value against TTDR00716>
8.42021640338319

$$$$

          11280715292D 1   1.00000     0.00000     0

 44 43  0     1  0            999 V2000
    6.3500   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -3.0667    0.0000 P   0  0  3  0  0  0           0  0  0
    8.4917   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -4.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9167   -5.0125    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -4.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7792   -4.5792    0.0000 C   0  0  1  0  0  0           0  0  0
   10.6375   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -4.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4792   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -5.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6250   -5.8042    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3500   -5.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9125   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -3.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0042   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  8  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11 10  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15 18  1  0     0  0
 16  1  2  0     0  0
 17  3  2  0     0  0
 18  2  1  0     0  0
 19  9  2  0     0  0
  8 20  1  1     0  0
 21 15  2  0     0  0
 22 11  2  0     0  0
 23 26  2  0     0  0
 24 25  2  0     0  0
 25 32  1  0     0  0
 26 31  1  0     0  0
 27  2  1  0     0  0
  7 28  1  6     0  0
 29  9  1  0     0  0
  6 30  1  6     0  0
 31 34  1  0     0  0
 32 35  1  0     0  0
 33 30  1  0     0  0
 34 21  1  0     0  0
 35 23  1  0     0  0
 36 20  1  0     0  0
 37 21  1  0     0  0
 38 24  1  0     0  0
 39 24  1  0     0  0
 40 23  1  0     0  0
 41 28  1  0     0  0
 42 28  1  0     0  0
 43 36  1  0     0  0
 44 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.22184874961636

><pIC50 value against TTDR00716>
7.22184874961636

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    6.8042    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792    2.0958    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3875    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.9208    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2417    0.8458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6292    2.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5167    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292    2.9333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2250    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    3.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -1.6042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6125    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500    3.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    3.7333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10 18  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 11  3  0     0  0
 16  8  1  0     0  0
 17 19  3  0     0  0
 18  7  2  0     0  0
 19 25  1  0     0  0
 20  5  2  0     0  0
 21  9  1  0     0  0
 22 12  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 28  1  0     0  0
 26  2  1  0     0  0
 27 22  2  0     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 30 27  1  0     0  0
 31  8  1  0     0  0
 32 12  2  0     0  0
 33 32  1  0     0  0
 34 33  2  0     0  0
 35 26  1  0     0  0
 36 35  1  0     0  0
  3  2  1  0     0  0
 34 27  1  0     0  0
 29 25  2  0     0  0
 16 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
10.4436974992327

><pIC50 value against TTDR00716>
10.4436974992327

$$$$

          11280715512D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.0030  -24.6675    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3069  -23.4319    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5012  -23.2543    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0833  -23.9657    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6309  -24.5831    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3870  -24.2530    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1136  -23.6051    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2912  -22.6074    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2588  -20.9607    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5498  -21.3909    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5684  -22.2136    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9813  -21.3606    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9956  -22.1829    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7136  -22.5801    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4181  -22.1561    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4000  -21.3306    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6814  -20.9371    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2530  -23.9631    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1713  -22.4982    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4533  -25.3889    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8356  -24.6807    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6824  -25.4345    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8744  -25.6227    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8097  -26.4643    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5699  -26.7727    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1102  -26.1420    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0984  -24.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8159  -24.2636    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5273  -24.6814    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8220  -23.4387    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2448  -24.2742    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9562  -24.6920    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  8 13  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 28 30  2  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

  SciTegic01161211252D

 22 25  0  0  0  0            999 V2000
    3.5436  -17.3056    0.0000 C   0  0
    3.5436  -18.1270    0.0000 C   0  0
    4.2528  -18.5312    0.0000 C   0  0
    4.9705  -18.1270    0.0000 C   0  0  1  0  0  0
    4.2528  -16.8841    0.0000 C   0  0
    4.9715  -17.3062    0.0000 C   0  0  2  0  0  0
    4.4304  -16.0763    0.0000 C   0  0
    5.2515  -15.9930    0.0000 C   0  0  2  0  0  0
    5.5863  -16.7528    0.0000 N   0  0
    6.4012  -16.8512    0.0000 C   0  0
    6.8928  -16.1841    0.0000 C   0  0  1  0  0  0
    6.5711  -15.4286    0.0000 N   0  0
    5.7447  -15.3317    0.0000 C   0  0
    7.0594  -14.7617    0.0000 C   0  0
    5.4118  -14.5739    0.0000 O   0  0
    6.7274  -17.6101    0.0000 O   0  0
    5.6855  -18.5407    0.0000 O   0  0
    5.6853  -17.7141    0.0000 H   0  0
    7.7132  -16.2775    0.0000 C   0  0
    8.2021  -15.6206    0.0000 O   0  0
    6.0424  -15.7788    0.0000 S   0  0
    6.0982  -16.3896    0.0000 S   0  0
  1  2  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1  5  2  0
 12 14  1  0
  6  9  1  0
 13 15  2  0
  8  7  1  0
 10 16  2  0
  7  5  1  0
  4 17  1  1
  8  9  1  0
  6 18  1  1
  2  3  2  0
 11 19  1  6
  3  4  1  0
 19 20  1  0
  4  6  1  0
  8 21  1  6
  5  6  1  0
 11 22  1  0
 21 22  1  0
M  END

><pIC50 value against TTDC00065>
5.95860731484178

><pIC50 value against TTDR00716>
5.95860731484178

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -3.0083    0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2583    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458    2.0583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    2.7208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1083   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3333    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1750   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6042    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  2  0     0  0
  4 13  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 10  3  0     0  0
  8 11  3  0     0  0
  9  2  2  0     0  0
 10 16  1  0     0  0
 11 19  1  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  4  2  0     0  0
 15  6  1  0     0  0
 16 23  2  0     0  0
 17 21  1  0     0  0
 18 13  2  0     0  0
 19 25  2  0     0  0
 20 12  1  0     0  0
 21  2  1  0     0  0
 22 15  2  0     0  0
 23 18  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 20  1  0     0  0
 27 20  2  0     0  0
 28 17  1  0     0  0
 29  6  2  0     0  0
 30 22  1  0     0  0
 31 29  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 33  1  0     0  0
  9  3  1  0     0  0
 24 19  1  0     0  0
 14 16  1  0     0  0
 22 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
11

><pIC50 value against TTDR00716>
11

$$$$

          11280715372D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    3.4000   -6.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0792   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -5.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7500   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1125   -6.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2375   -9.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8417   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3167   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -9.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2125   -6.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2792   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -7.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  2  0     0  0
  4 15  2  0     0  0
  5  7  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 11  3  0     0  0
  9 12  3  0     0  0
 10  2  2  0     0  0
 11 25  1  0     0  0
 12 22  1  0     0  0
 13 24  1  0     0  0
 14  1  1  0     0  0
 15 21  1  0     0  0
 16  2  1  0     0  0
 17  4  1  0     0  0
 18 16  1  0     0  0
 19  6  2  0     0  0
 20  6  1  0     0  0
 21 18  1  0     0  0
 22 27  1  0     0  0
 23 14  1  0     0  0
 24 21  2  0     0  0
 25 30  1  0     0  0
 26 28  1  0     0  0
 27 29  2  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30 20  1  0     0  0
 31 17  2  0     0  0
 32 17  1  0     0  0
 33 31  1  0     0  0
 34 32  2  0     0  0
 35 34  1  0     0  0
  5 10  1  0     0  0
 22 26  2  0     0  0
  4  3  1  0     0  0
 35 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.65757731917779

><pIC50 value against TTDR00716>
6.65757731917779

$$$$

          11280714582D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    5.9542   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5667   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -3.5750    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3167   -4.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1917   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -6.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6792   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.1875    0.0000 S   0  0  0  0  0  0           0  0  0
    7.2167   -2.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7792   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  5  2  0     0  0
  9 11  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  9  2  0     0  0
 10 15  1  1     0  0
 16  9  1  0     0  0
 11 17  1  1     0  0
 18 21  1  0     0  0
 19 27  1  0     0  0
 20  5  1  0     0  0
 21 10  1  0     0  0
 22  3  2  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 20  2  0     0  0
 26 22  1  0     0  0
 27 17  1  0     0  0
 28 19  1  0     0  0
 24  8  1  0     0  0
 23  7  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.31875876262441

><pIC50 value against TTDR00716>
7.31875876262441

$$$$

          11280715082D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    6.6500   -4.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1667   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -4.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6875   -5.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.4875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6125   -4.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1292   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -7.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -5.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -7.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -7.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -8.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -4.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7250   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -5.8792    0.0000 S   0  0  0  0  0  0           0  0  0
    8.2125   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.1792    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  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  3  8  1  1     0  0
  9  6  1  0     0  0
 10 13  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
  6 14  1  1     0  0
 15  2  2  0     0  0
 16 22  1  0     0  0
 17  4  2  0     0  0
 18 10  2  0     0  0
 19 16  2  0     0  0
 13 20  1  1     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25 10  1  0     0  0
 26 24  1  0     0  0
 27 30  1  0     0  0
 28 12  2  0     0  0
 29 11  2  0     0  0
 24 30  1  6     0  0
 31 14  1  0     0  0
 32 14  1  0     0  0
 33 14  1  0     0  0
 34 29  1  0     0  0
 35 34  2  0     0  0
  8 12  1  0     0  0
 35 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.55284196865778

><pIC50 value against TTDR00716>
8.55284196865778

$$$$

          11280715002D 1   1.00000     0.00000     0

 21 22  0     1  0            999 V2000
    5.8625   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -6.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -4.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6875   -5.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5583   -3.8625    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -3.1625    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
    4.6292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9  5  2  0     0  0
 10 17  2  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  7  1  0     0  0
 14 11  1  0     0  0
 15 21  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  2  2  0     0  0
 19 20  2  0     0  0
 20 18  1  0     0  0
 11 21  1  1     0  0
  4 19  1  0     0  0
 10 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.94309514866353

><pIC50 value against TTDR00716>
6.94309514866353

$$$$

          11280714532D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12 17  1  0     0  0
 13 16  1  0     0  0
 14  7  1  0     0  0
 15  5  2  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 27  1  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22  8  2  0     0  0
 23 11  1  0     0  0
 24 21  1  0     0  0
 25  9  1  0     0  0
 26 29  1  0     0  0
 27 30  2  0     0  0
 28 10  2  0     0  0
 29 23  2  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
  4 13  1  0     0  0
 20 18  1  0     0  0
 31 25  2  0     0  0
 14 21  2  0     0  0
 19 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.60205999132796

><pIC50 value against TTDR00716>
6.60205999132796

$$$$

          11280715252D 1   1.00000     0.00000     0

 38 43  0     1  0            999 V2000
    6.5125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -4.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9125   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -4.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792  -10.4000    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7667   -6.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7667   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4792  -11.2250    0.0000 O   0  5  0  0  0  0           0  0  0
    6.4875   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -9.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -3.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4542   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -3.1500    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.7667   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.6292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  6  2  0     0  0
  9 30  1  0     0  0
 10 22  1  0     0  0
 11 10  1  0     0  0
 12  2  1  0     0  0
 13 12  2  0     0  0
 14 16  2  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17  3  1  1     0  0
 18  9  1  0     0  0
 19 11  1  0     0  0
 20  7  1  0     0  0
 21 27  1  0     0  0
 22 28  1  0     0  0
 23 15  2  0     0  0
 24 11  2  0     0  0
 25 20  1  0     0  0
 26  8  1  0     0  0
 27 17  1  0     0  0
 28 17  1  0     0  0
 29 35  1  0     0  0
 30 36  2  0     0  0
 31 14  1  0     0  0
 32 23  1  0     0  0
 33 19  1  0     0  0
 34 32  1  0     0  0
 35 33  2  0     0  0
 36 33  1  0     0  0
 37 12  1  0     0  0
  3 38  1  6     0  0
 25 15  1  0     0  0
 14  4  1  0     0  0
  5 13  1  0     0  0
 10 21  1  0     0  0
 26 32  2  0     0  0
 29  9  2  0     0  0
M  CHG  2   9   1  18  -1
M  END

><pIC50 value against TTDC00065>
8.58502665202918

><pIC50 value against TTDR00716>
8.58502665202918

$$$$

          11280715362D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0375   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -0.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6750   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750    0.7375    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  2  1  0     0  0
  5  1  1  0     0  0
  6 14  2  0     0  0
  7 10  1  0     0  0
  8  6  1  0     0  0
  9 12  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12 19  1  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  5  1  0     0  0
 17  7  2  0     0  0
 18 26  2  0     0  0
 19 13  2  0     0  0
 20  8  1  0     0  0
 21 19  1  0     0  0
 22  7  1  0     0  0
 23  8  1  0     0  0
 10 24  1  1     0  0
 25 30  1  0     0  0
 26 14  1  0     0  0
 27  6  1  0     0  0
 28  5  2  0     0  0
 29 18  1  0     0  0
 30 24  1  0     0  0
 31 16  1  0     0  0
 32 16  2  0     0  0
 33 20  1  0     0  0
 34 20  1  0     0  0
 35 25  1  0     0  0
 36 28  1  0     0  0
 37 36  2  0     0  0
 38 34  1  0     0  0
 39 33  1  0     0  0
 40 38  1  0     0  0
 11 21  2  0     0  0
 32 37  1  0     0  0
 29 27  2  0     0  0
 40 39  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.26760624017703

><pIC50 value against TTDR00716>
9.26760624017703

$$$$

          11280715562D 1   1.00000     0.00000     0

 72 78  0     1  0            999 V2000
    7.8667   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1542   -3.3542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7542   -0.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -3.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0750   -3.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -3.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7125   -3.0625    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9917   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -3.3500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0917   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5917   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5167   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4125   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -3.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9250   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292   -3.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6000   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -3.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7917   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3125   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7792   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.0875   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  6  1  0     0  0
  4 10  1  0     0  0
  5 13  1  0     0  0
  6  7  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9 13  1  0     0  0
 10 17  1  0     0  0
 11  1  2  0     0  0
 12  5  1  0     0  0
 13 20  1  6     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16 21  1  0     0  0
 17  3  1  0     0  0
 18 15  1  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21 23  1  0     0  0
 22 27  1  0     0  0
 15 23  1  1     0  0
 24 28  1  0     0  0
 25 16  2  0     0  0
 26 19  2  0     0  0
 27 12  1  0     0  0
 28 21  2  0     0  0
 29  2  2  0     0  0
 30  3  2  0     0  0
 31  5  2  0     0  0
 32  4  2  0     0  0
 17 33  1  6     0  0
 34 14  2  0     0  0
 35 22  2  0     0  0
 36 14  1  0     0  0
 37 22  1  0     0  0
 38 40  1  0     0  0
 39 33  1  0     0  0
 40 47  2  0     0  0
 41 43  1  0     0  0
 42 36  1  0     0  0
  7 43  1  1     0  0
 44 38  1  0     0  0
 45 39  1  0     0  0
 46 39  2  0     0  0
 47 46  1  0     0  0
 48 45  2  0     0  0
 49 42  1  0     0  0
 50 44  1  0     0  0
 51 53  1  0     0  0
 52 19  1  0     0  0
 53 41  1  0     0  0
 27 54  1  6     0  0
 55 26  1  0     0  0
 56 50  1  0     0  0
 57 50  2  0     0  0
 58 49  1  0     0  0
 59 49  2  0     0  0
 60 51  1  0     0  0
 61 51  2  0     0  0
 62 52  2  0     0  0
 63 62  1  0     0  0
 64 58  2  0     0  0
 65 56  2  0     0  0
 66 57  1  0     0  0
 67 60  2  0     0  0
 68 61  1  0     0  0
 69 59  1  0     0  0
 70 68  2  0     0  0
 71 69  2  0     0  0
 72 66  2  0     0  0
  8 26  1  0     0  0
 55 63  2  0     0  0
 70 67  1  0     0  0
 40 48  1  0     0  0
 24 25  1  0     0  0
 72 65  1  0     0  0
 71 64  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8

><pIC50 value against TTDR00716>
8

$$$$

          11280715502D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
   10.1430    0.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3380    0.6675    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9178   -0.0426    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4633   -0.6616    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2205   -0.3340    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9492    0.3118    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1299    1.3120    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1028    2.9589    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3925    2.5309    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4083    1.7081    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8241    2.5566    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8356    1.7342    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5525    1.3348    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2583    1.7566    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2428    2.5821    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5254    2.9778    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9306   -0.7540    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6494   -0.3491    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3595   -0.7692    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6582    0.4759    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0784   -0.3642    0.0000 C   0  0  2  0  0  0           0  0  0
   13.7884   -0.7843    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0871    0.4608    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8059    0.8657    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8146    1.6906    0.0000 S   0  0  0  0  0  0           0  0  0
   14.5335    2.0955    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7797   -1.6092    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5072   -0.3794    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0876   -0.0372    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6738    0.6852    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7730    0.6846    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4981    1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2416    2.0725    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9553    1.5401    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0104    1.4248    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2833   -1.4668    0.0000 O   0  0  0  0  0  0           0  0  0
  5 17  1  0     0  0
 11  8  2  0     0  0
 17 18  1  0     0  0
  3  4  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 18 20  2  0     0  0
  4  5  1  0     0  0
 19 21  1  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
 10  7  1  0     0  0
 21 23  1  1     0  0
  5  1  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  1  6  1  0     0  0
 22 27  2  0     0  0
 12 13  1  0     0  0
 22 28  1  0     0  0
  3 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
  1  7  1  0     0  0
 14 15  1  0     0  0
  7 12  2  0     0  0
 15 16  2  0     0  0
 31 32  2  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 30  2  0     0  0
 30 31  1  0     0  0
 16 11  1  0     0  0
  2 35  2  0     0  0
  2  3  1  0     0  0
  4 36  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.21467016498923

><pIC50 value against TTDR00716>
7.21467016498923

$$$$

          11280714492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    7.7917   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1625   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9417   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -7.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5125   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -5.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6542   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3 10  2  0     0  0
  4 19  1  0     0  0
  5  2  1  0     0  0
  6  8  3  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  4  1  0     0  0
 11 17  1  0     0  0
 12  2  2  0     0  0
 13 14  2  0     0  0
 14  4  1  0     0  0
 15  9  2  0     0  0
 16  1  2  0     0  0
 17 15  1  0     0  0
 18 12  1  0     0  0
 19 18  1  0     0  0
 20  5  2  0     0  0
 21  7  1  0     0  0
 22 18  2  0     0  0
 23  9  1  0     0  0
 24 23  2  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 21  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 28  2  0     0  0
 17 25  2  0     0  0
 29 30  1  0     0  0
 22 20  1  0     0  0
 13  3  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.42021640338319

><pIC50 value against TTDR00716>
7.42021640338319

$$$$

          11280714592D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    4.4542   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8667   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -0.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2250   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -6.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667    0.7333    0.0000 S   0  0  0  0  0  0           0  0  0
    7.0167   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 20  1  0     0  0
  5 18  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 22  1  0     0  0
  9 10  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  7  2  0     0  0
 14 16  3  0     0  0
 15 17  1  0     0  0
 16 13  1  0     0  0
 10 17  1  1     0  0
 18  4  2  0     0  0
 19 15  1  0     0  0
 20  9  1  0     0  0
 21  2  1  0     0  0
 22 24  2  0     0  0
 23  7  1  0     0  0
 24 11  1  0     0  0
 25  3  2  0     0  0
 26 23  2  0     0  0
 27 19  1  0     0  0
 28 15  2  0     0  0
 29 11  1  0     0  0
 30 28  1  0     0  0
 31 13  1  0     0  0
 32 29  1  0     0  0
 33 32  2  0     0  0
 34 26  1  0     0  0
 35  6  1  0     0  0
 36 35  2  0     0  0
 37 36  1  0     0  0
 37 29  2  0     0  0
 33 22  1  0     0  0
 27 30  2  0     0  0
  5 12  2  0     0  0
 26 21  1  0     0  0
 34 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.67778070526608

><pIC50 value against TTDR00716>
8.67778070526608

$$$$

          11280715162D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    0.2667   -0.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8542   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2417   -0.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 11  3  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11 18  1  0     0  0
  9 12  1  1     0  0
 13  6  1  0     0  0
 14  3  1  0     0  0
 15  1  1  0     0  0
 16 12  1  0     0  0
 17  2  2  0     0  0
 18 21  1  0     0  0
 19 14  1  0     0  0
 20 22  1  0     0  0
 21 23  2  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 15  1  0     0  0
 25 15  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 26  2  0     0  0
  9 13  1  0     0  0
 28 27  1  0     0  0
  5  7  2  0     0  0
 18 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.56863623584101

><pIC50 value against TTDR00716>
7.56863623584101

$$$$

          11280715332D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    4.6500   -2.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8750   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -2.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5250   -3.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1625   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6417   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -4.6250    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  2  0     0  0
  6 17  1  0     0  0
  7  8  1  0     0  0
  8 16  1  0     0  0
  9  1  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12 15  1  0     0  0
 13  7  2  0     0  0
 14  2  2  0     0  0
 15  8  2  0     0  0
 16  6  1  0     0  0
 17  9  1  0     0  0
 18 10  1  0     0  0
 19  3  1  0     0  0
 20  5  1  0     0  0
 21  4  1  0     0  0
 22 10  1  0     0  0
 23 19  2  0     0  0
 24 23  1  0     0  0
 25 18  1  0     0  0
 26 27  1  0     0  0
 27 21  2  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
  6 11  1  0     0  0
 20 26  2  0     0  0
 18 24  2  0     0  0
 29 25  2  0     0  0
 13 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.55284196865778

><pIC50 value against TTDR00716>
5.55284196865778

$$$$

          11280715022D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -1.0708   -0.4500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    2.0458    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0625   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2458   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500    1.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0125   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    2.0458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3000   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    1.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917    3.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 21  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8 12  3  0     0  0
  9 22  2  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 26  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 23  2  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
 18  3  2  0     0  0
 19 16  1  0     0  0
 20 24  1  0     0  0
 21 25  1  0     0  0
 22 28  1  0     0  0
 23 30  1  0     0  0
 24  7  1  0     0  0
 25  7  1  0     0  0
 26 32  1  0     0  0
 27 14  1  0     0  0
 28 29  1  0     0  0
 29 13  1  0     0  0
 30 28  2  0     0  0
 31 33  1  0     0  0
 32 34  2  0     0  0
 33 27  2  0     0  0
 34 27  1  0     0  0
  5 10  1  0     0  0
 26 31  2  0     0  0
  4 20  1  0     0  0
 15  9  1  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.99139982823808

><pIC50 value against TTDR00716>
6.99139982823808

$$$$

          11280715432D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.8667    0.1208    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2750   -1.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1542    0.5333    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4375    0.1333    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0000   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -3.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5542    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2833   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8500    0.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7083    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15 19  3  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  5  2  0     0  0
 19 24  1  0     0  0
 20  6  2  0     0  0
 21  3  1  0     0  0
 22  9  2  0     0  0
 23  7  2  0     0  0
 24 23  1  0     0  0
 25 24  2  0     0  0
 26 21  1  0     0  0
 27  8  1  0     0  0
 28  9  1  0     0  0
 29 22  1  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 28  2  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
 33 29  2  0     0  0
  6  2  1  0     0  0
 36 35  2  0     0  0
 25 20  1  0     0  0
 10 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.58502665202918

><pIC50 value against TTDR00716>
8.58502665202918

$$$$

          11280715362D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6333   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    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  2  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  9  2  0     0  0
  8 11  1  0     0  0
  9  6  1  0     0  0
 10 14  2  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  1  1  0     0  0
 14 20  1  0     0  0
 15  2  2  0     0  0
 16 17  2  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  8  2  0     0  0
 20 13  2  0     0  0
 21 20  1  0     0  0
 22  8  1  0     0  0
 11 23  1  1     0  0
 24 26  1  0     0  0
 25  5  2  0     0  0
 26 23  1  0     0  0
 27 18  1  0     0  0
 28 18  2  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 30  2  0     0  0
 12 21  2  0     0  0
 28 31  1  0     0  0
 16  7  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.69897000433602

><pIC50 value against TTDR00716>
9.69897000433602

$$$$

          11280715122D 1   1.00000     0.00000     0

 44 49  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3042   -8.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -6.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.9042   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -8.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -7.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8 29  1  0     0  0
  9  2  2  0     0  0
 10 25  1  0     0  0
 11 10  1  0     0  0
 12 15  2  0     0  0
 13  4  1  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
  1 17  1  1     0  0
 18 36  1  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 11  1  0     0  0
 22  3  2  0     0  0
 23  9  1  0     0  0
 24 33  1  0     0  0
 25 34  1  0     0  0
 26 13  2  0     0  0
 27 11  2  0     0  0
 28 42  1  0     0  0
 29 43  1  0     0  0
 30 13  1  0     0  0
 31 14  2  0     0  0
 32  6  1  0     0  0
 33 17  1  0     0  0
 34 17  1  0     0  0
 35  7  1  0     0  0
 36  5  2  0     0  0
 37 18  2  0     0  0
 38 26  1  0     0  0
 39 14  1  0     0  0
 40 21  1  0     0  0
 41 20  1  0     0  0
 42 40  1  0     0  0
 43 40  1  0     0  0
 44 38  1  0     0  0
 10 24  1  0     0  0
 30 23  1  0     0  0
 38 32  2  0     0  0
 20 16  1  0     0  0
  8 28  1  0     0  0
 37 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.09691001300806

><pIC50 value against TTDR00716>
9.09691001300806

$$$$

          11280715222D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    4.9167   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -2.8667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8125   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -3.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3292   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -3.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7750   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9667   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2750   -3.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2125   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -4.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6917   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3000   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  3  4  1  1     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 22  1  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13 12  2  0     0  0
 14 18  1  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
 17 14  2  0     0  0
 18 31  1  0     0  0
  5 19  1  1     0  0
 20  2  2  0     0  0
 21 28  1  0     0  0
 22 18  2  0     0  0
 23  4  2  0     0  0
 24 11  2  0     0  0
 25 16  2  0     0  0
 26 21  2  0     0  0
 15 27  1  1     0  0
 28 27  1  0     0  0
 29 21  1  0     0  0
 30 16  1  0     0  0
 31 30  1  0     0  0
 32 11  1  0     0  0
 33 12  1  0     0  0
 34 13  1  0     0  0
 35 19  1  0     0  0
 36 19  1  0     0  0
 37 19  1  0     0  0
 38 39  1  0     0  0
 39 33  2  0     0  0
 13  8  1  0     0  0
 34 38  2  0     0  0
 17  9  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.35654732351381

><pIC50 value against TTDR00716>
8.35654732351381

$$$$

          11280715132D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    6.0792   -1.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3667   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -2.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8042   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5042   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.9167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9042   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2292   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6667   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -1.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2292   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -1.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    6.7917    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167    0.1458    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  1  1  0     0  0
  6  4  1  0     0  0
  3  7  1  1     0  0
  8  2  1  0     0  0
  9 18  1  0     0  0
 10 14  1  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13 16  1  0     0  0
 14  6  1  0     0  0
 15 13  2  0     0  0
 16 23  1  0     0  0
 17  2  2  0     0  0
 18 16  2  0     0  0
 19  4  2  0     0  0
 20 10  2  0     0  0
 21  8  1  0     0  0
  8 22  1  1     0  0
 23 26  1  0     0  0
 24 10  1  0     0  0
 14 25  1  1     0  0
 26 21  1  0     0  0
 27 30  1  0     0  0
 28 11  1  0     0  0
 29 12  1  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 28  2  0     0  0
 35 34  1  0     0  0
  7 12  1  0     0  0
 29 35  2  0     0  0
  9 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.10237290870956

><pIC50 value against TTDR00716>
9.10237290870956

$$$$

          11280714492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    5.7667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 11  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16 12  2  0     0  0
 17 20  2  0     0  0
 18 15  1  0     0  0
 19 15  2  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
 23 22  1  0     0  0
 16 14  1  0     0  0
 17 21  1  0     0  0
 10  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.53760200210104

><pIC50 value against TTDR00716>
6.53760200210104

$$$$

          11280715402D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    0.3167   -0.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5917   -1.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1792    0.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.4542    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5583    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2250    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    1.1000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.1250    0.6875    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.7417   -1.9917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7458   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  1  1  0     0  0
 12 13  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15  4  1  0     0  0
 16  4  2  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19 32  1  0     0  0
 20  9  1  0     0  0
 21 10  1  0     0  0
 22  6  2  0     0  0
 23 18  2  0     0  0
 24 26  1  0     0  0
  8 25  1  1     0  0
 26 14  2  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 15  1  0     0  0
 30 33  1  0     0  0
 31 34  1  0     0  0
 32 35  1  0     0  0
 33 25  1  0     0  0
 34 29  1  0     0  0
 35 29  1  0     0  0
 36 30  1  0     0  0
  2  8  1  0     0  0
 20 21  1  0     0  0
 17 24  2  0     0  0
 23 22  1  0     0  0
 19 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.16115090926275

><pIC50 value against TTDR00716>
7.16115090926275

$$$$

          11280715392D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
   -1.2333    1.3583    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7583    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.4375    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2208    0.7583    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8625    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -1.3125    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2625    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4208    2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8833    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -1.2625    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.4458    2.2750    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.0625    2.0375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.1208   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  1  7  1  0     0  0
  8  2  2  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12 14  1  0     0  0
 13 15  1  0     0  0
 14  7  1  0     0  0
 15  7  1  0     0  0
 16  3  2  0     0  0
 17  8  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
 21  4  2  0     0  0
 10 22  1  6     0  0
 23 17  2  0     0  0
 24 25  1  0     0  0
 25 11  2  0     0  0
 26 29  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 10  1  0     0  0
  6 12  1  0     0  0
 20 19  1  0     0  0
 18 24  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.67778070526608

><pIC50 value against TTDR00716>
5.67778070526608

$$$$

          11280715362D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -0.3208   -0.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2667    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6250   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -5.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2125    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125    1.3208    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8417    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
  2 23  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 11  2  0     0  0
  6 14  1  0     0  0
  7 21  2  0     0  0
  8  7  1  0     0  0
  9 22  2  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 26  2  0     0  0
 13 15  3  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16  3  2  0     0  0
 17  6  1  0     0  0
 18  1  1  0     0  0
 19  8  1  0     0  0
 20 29  2  0     0  0
 21 25  1  0     0  0
 22 19  1  0     0  0
 23 27  1  0     0  0
 24  4  2  0     0  0
 25 18  1  0     0  0
 26 31  1  0     0  0
 27  6  1  0     0  0
 28 20  1  0     0  0
 29 30  1  0     0  0
 30 19  2  0     0  0
 31 25  2  0     0  0
 32 28  1  0     0  0
 33 32  1  0     0  0
 34 33  1  0     0  0
 35 33  1  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
  5 16  1  0     0  0
  7 12  1  0     0  0
  2  4  1  0     0  0
  9 10  1  0     0  0
  9 20  1  0     0  0
 38 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.79588001734407

><pIC50 value against TTDR00716>
8.79588001734407

$$$$

          11280714492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.8042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3250   -1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -6.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 17  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 12  2  0     0  0
 11 15  1  0     0  0
 12  3  1  0     0  0
 13 14  1  0     0  0
 14  8  1  0     0  0
 15 13  2  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18  4  2  0     0  0
 19 16  2  0     0  0
 20 11  1  0     0  0
 21 22  1  0     0  0
 22 14  2  0     0  0
 23 21  2  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 19 18  1  0     0  0
 23 15  1  0     0  0
 10  2  1  0     0  0
 27 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.76955107862173

><pIC50 value against TTDR00716>
7.76955107862173

$$$$

          11280715202D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
   -1.2750   -2.4750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7958   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0958   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.6250    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3375   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -6.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  2  0     0  0
  5  3  1  0     0  0
  6 20  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  6  1  0     0  0
 11 15  1  0     0  0
 12 16  1  0     0  0
 13  7  1  0     0  0
 14  2  2  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17 12  2  0     0  0
 18  1  1  0     0  0
 19 13  1  0     0  0
 20  9  1  0     0  0
 21  5  2  0     0  0
 22  6  2  0     0  0
 23 11  2  0     0  0
 24 17  1  0     0  0
 13 25  1  6     0  0
 26 11  1  0     0  0
 15 27  1  6     0  0
 28 18  1  0     0  0
 29 33  1  0     0  0
 30 12  1  0     0  0
 31 30  2  0     0  0
 32 17  1  0     0  0
 33 27  1  0     0  0
 34 31  1  0     0  0
 35 24  1  0     0  0
 36 25  1  0     0  0
 37 29  1  0     0  0
 38 25  1  0     0  0
 39 28  2  0     0  0
 40 28  1  0     0  0
 41 36  1  0     0  0
 42 32  2  0     0  0
 43 42  1  0     0  0
 44 40  2  0     0  0
 45 39  1  0     0  0
 46 44  1  0     0  0
 14  4  1  0     0  0
 45 46  2  0     0  0
 24 34  2  0     0  0
 43 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.82390874094432

><pIC50 value against TTDR00716>
9.82390874094432

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -0.9583    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4458    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6750   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5750   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7708    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6625    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    1.5333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3792   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8 21  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19  7  1  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22 11  1  0     0  0
 23 24  1  0     0  0
 24  9  2  0     0  0
 25 23  1  0     0  0
 26 28  1  0     0  0
 27  8  1  0     0  0
 28 30  1  0     0  0
 29 10  2  0     0  0
 30 22  1  0     0  0
 31 12  1  0     0  0
 32 31  2  0     0  0
 20 19  1  0     0  0
  4 16  1  0     0  0
 32 29  1  0     0  0
 17 23  2  0     0  0
 26  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.92445303860747

><pIC50 value against TTDR00716>
5.92445303860747

$$$$

          11280715352D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -2.5500    0.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0292    1.9208    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8458    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6125    1.9083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6208   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2750    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4333    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
  2 22  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 11  2  0     0  0
  6 14  1  0     0  0
  7 20  2  0     0  0
  8  7  1  0     0  0
  9 21  2  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 26  2  0     0  0
 13 15  3  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16  3  2  0     0  0
 17  6  1  0     0  0
 18  1  1  0     0  0
 19  8  1  0     0  0
 20 25  1  0     0  0
 21 19  1  0     0  0
 22 27  1  0     0  0
 23  4  2  0     0  0
 24 28  2  0     0  0
 25 18  1  0     0  0
 26 30  1  0     0  0
 27  6  1  0     0  0
 28 29  1  0     0  0
 29 19  2  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
  5 16  1  0     0  0
 12  7  1  0     0  0
  2  4  1  0     0  0
  9 10  1  0     0  0
  9 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.58502665202918

><pIC50 value against TTDR00716>
9.58502665202918

$$$$

          11280715502D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    8.8188  -22.5082    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0054  -23.3130    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7941  -23.5522    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4172  -21.9453    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3984  -22.9850    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2057  -22.1808    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7156  -21.5226    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1531  -23.3363    0.0000 C   0  0  3  0  0  0           0  0  0
   11.5448  -21.5078    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0689  -22.1508    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8979  -22.9628    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5147  -23.5149    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3029  -23.2563    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4708  -22.4404    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8525  -21.8918    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1652  -24.1600    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4553  -24.5776    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4652  -25.3977    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1829  -25.8030    0.0000 N   0  0  3  0  0  0           0  0  0
   11.8920  -25.3820    0.0000 C   0  0  3  0  0  0           0  0  0
   11.8835  -24.5557    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1917  -26.6267    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9095  -27.0308    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0304  -22.2694    0.0000 Br  0  0  0  0  0  0           0  0  0
   14.2524  -22.1804    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.6099  -25.7858    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6191  -26.6095    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3186  -25.3660    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4828  -27.0463    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7650  -26.6422    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0562  -27.0618    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3384  -26.6576    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0366  -25.7698    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0458  -26.5936    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3858  -27.0854    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6491  -27.8659    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4729  -27.8567    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7186  -27.0705    0.0000 N   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 22 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 28 33  1  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
  8 16  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.09691001300806

><pIC50 value against TTDR00716>
7.09691001300806

$$$$

          11280714582D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    6.9042   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -3.2667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3417   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0417   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7542   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -3.6667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -0.7792    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  3  2  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  6  1  0     0  0
 13 15  1  1     0  0
 16 22  1  0     0  0
 17  3  1  0     0  0
 18  2  2  0     0  0
 19 20  2  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 13  1  0     0  0
 23 21  1  0     0  0
  7 24  1  1     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 19  5  1  0     0  0
 23  9  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.35654732351381

><pIC50 value against TTDR00716>
7.35654732351381

$$$$

          11280715132D 1   1.00000     0.00000     0

 24 23  0     1  0            999 V2000
    4.7875    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6417    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667    0.4458    0.0000 C   0  0  1  0  0  0           0  0  0
   10.5000    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9292    0.0333    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7875   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6417    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5000   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5000    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3542    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3542    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    1.6833    0.0000 S   0  0  0  0  0  0           0  0  0
   12.6417   -2.0292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0667    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7875    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  5  2  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
  6 13  1  6     0  0
 14 16  1  0     0  0
 15 18  1  0     0  0
  4 16  1  1     0  0
 17 21  1  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20 15  1  0     0  0
 21 24  1  0     0  0
 22 19  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6

><pIC50 value against TTDR00716>
6

$$$$

          11280715512D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   12.8161    0.5481    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1202    1.7838    0.0000 C   0  0  3  0  0  0           0  0  0
   15.3145    1.9613    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8966    1.2499    0.0000 N   0  0  3  0  0  0           0  0  0
   15.4441    0.6325    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2002    0.9626    0.0000 N   0  0  3  0  0  0           0  0  0
   16.9268    1.6106    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1044    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0721    4.2551    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3630    3.8248    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3815    3.0021    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7946    3.8551    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8088    3.0328    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5270    2.6355    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2314    3.0596    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2132    3.8851    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4946    4.2786    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0662    1.2525    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9845    2.7175    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2666   -0.1733    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6488    0.5349    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4956   -0.2189    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6876   -0.4072    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6228   -1.2488    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3830   -1.5572    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9233   -0.9265    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9116    0.5448    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6291    0.9520    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3385    0.5298    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0556    0.9363    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0622    1.7622    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3457    2.1799    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6315    1.7710    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7661    0.5186    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  8 13  2  0     0  0
 30 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.61978875828839

><pIC50 value against TTDR00716>
9.61978875828839

$$$$

          11280715262D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    6.2167    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    1.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0417    2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542    1.0333    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9292    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    1.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375    3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8500    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    3.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.4250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0167    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3 10  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9 17  1  0     0  0
 10 13  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13 19  1  0     0  0
 14 11  3  0     0  0
 15  8  1  0     0  0
 16 18  3  0     0  0
 17  3  2  0     0  0
 18 25  1  0     0  0
 19  7  1  0     0  0
 20 10  1  0     0  0
 21  6  1  0     0  0
 22 12  2  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 28  1  0     0  0
 26 22  1  0     0  0
 27 23  1  0     0  0
 28 24  2  0     0  0
 29 26  1  0     0  0
 30  8  1  0     0  0
 31 12  1  0     0  0
 32 31  2  0     0  0
 33 32  1  0     0  0
  2  7  2  0     0  0
 33 26  2  0     0  0
 27 25  2  0     0  0
 15  9  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.07058107428571

><pIC50 value against TTDR00716>
9.07058107428571

$$$$

          11280715222D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 12  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14 11  2  0     0  0
 15 13  2  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  6  1  0     0  0
 19  9  2  0     0  0
  5 20  1  6     0  0
 21 14  1  0     0  0
 22 26  2  0     0  0
 23 14  1  0     0  0
 24  2  1  0     0  0
 25 20  1  0     0  0
 26 25  1  0     0  0
 27 31  2  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  6  3  1  0     0  0
 21 18  2  0     0  0
 22 27  1  0     0  0
 10 15  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.22548303427145

><pIC50 value against TTDR00716>
8.22548303427145

$$$$

          11280715202D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
   -1.2750   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4875   -1.9000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7958   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3000   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8667   -5.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1375   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -6.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4625   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7 19  1  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10 18  1  0     0  0
 11  7  1  0     0  0
 12 15  1  0     0  0
 13 16  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16 10  1  0     0  0
 17 13  2  0     0  0
 18 14  1  0     0  0
 19 10  1  0     0  0
 20  4  2  0     0  0
 21  7  2  0     0  0
 22 12  2  0     0  0
 23  2  1  0     0  0
 24 17  1  0     0  0
 14 25  1  6     0  0
 26 12  1  0     0  0
 15 27  1  6     0  0
 28 33  1  0     0  0
 29 23  1  0     0  0
 30 13  1  0     0  0
 31 30  2  0     0  0
 32 17  1  0     0  0
 33 27  1  0     0  0
 34 31  1  0     0  0
 35 24  1  0     0  0
 36 25  1  0     0  0
 37 28  1  0     0  0
 38 25  1  0     0  0
 39 29  2  0     0  0
 40 29  1  0     0  0
 41 36  1  0     0  0
 42 32  2  0     0  0
 43 42  1  0     0  0
 44 40  2  0     0  0
 45 39  1  0     0  0
 46 44  1  0     0  0
  8  2  1  0     0  0
 45 46  2  0     0  0
 24 34  2  0     0  0
 43 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.08618614761628

><pIC50 value against TTDR00716>
7.08618614761628

$$$$

          11280715222D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
   -1.3250   -0.6167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7250   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6500   -0.5792    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0708    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125   -1.0917    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4750    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1708   -1.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2500   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000    2.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2750   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4250   -1.1375    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5833   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10 19  1  0     0  0
 11  3  1  0     0  0
 12 16  3  0     0  0
 13  9  1  0     0  0
 14  2  1  0     0  0
 15 13  2  0     0  0
 16 22  1  0     0  0
 17  7  1  0     0  0
 18  2  2  0     0  0
 19  9  2  0     0  0
 20  4  1  0     0  0
  5 21  1  6     0  0
 22 20  2  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 24  2  0     0  0
 28 24  1  0     0  0
 29 27  1  0     0  0
 30 28  2  0     0  0
 31 30  1  0     0  0
  7  3  1  0     0  0
 17 23  2  0     0  0
 29 31  2  0     0  0
 10 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.76955107862173

><pIC50 value against TTDR00716>
7.76955107862173

$$$$

          11280714522D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    7.2375   -1.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6250   -1.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -1.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.5167    2.9958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 13  1  0     0  0
  5 16  1  0     0  0
  6 25  1  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  3  1  0     0  0
 10 26  1  0     0  0
 11 14  3  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  4  2  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19  3  1  0     0  0
 20  2  2  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 15  1  0     0  0
 26 29  2  0     0  0
 27 17  2  0     0  0
 28 24  2  0     0  0
 29 22  1  0     0  0
 30 27  1  0     0  0
 31 28  1  0     0  0
 32  7  2  0     0  0
 33 32  1  0     0  0
 34 35  1  0     0  0
 35 23  2  0     0  0
 36 33  2  0     0  0
 37 34  2  0     0  0
 12  6  1  0     0  0
 36 27  1  0     0  0
  5  9  2  0     0  0
 10  8  2  0     0  0
 37 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.03151705144607

><pIC50 value against TTDR00716>
7.03151705144607

$$$$

          11280715502D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    8.2898  -17.2031    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4768  -18.0101    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2679  -18.2477    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8884  -16.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8712  -17.6797    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792  -16.8779    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1894  -16.2179    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6326  -18.0330    0.0000 C   0  0  3  0  0  0           0  0  0
   11.0170  -16.2037    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5402  -16.8490    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3686  -17.6587    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9869  -18.2120    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7729  -17.9535    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9439  -17.1379    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3235  -16.5899    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6326  -18.8562    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9287  -19.2733    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9352  -20.0946    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6588  -20.4965    0.0000 N   0  0  3  0  0  0           0  0  0
   11.3676  -20.0727    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3554  -19.2518    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6588  -21.3197    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3745  -21.7345    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5034  -16.9662    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.7243  -16.8770    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.0779  -20.4844    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0779  -21.3056    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7978  -20.0696    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5095  -20.4797    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2213  -20.0672    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9281  -20.4826    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6424  -20.0732    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6446  -19.2486    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9274  -18.8359    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2175  -19.2489    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9455  -21.7308    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2329  -21.3186    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5196  -21.7297    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8070  -21.3174    0.0000 C   0  0  0  0  0  0           0  0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 22 36  1  0     0  0
 19 20  1  0     0  0
 36 37  1  0     0  0
 20 21  1  0     0  0
 37 38  1  0     0  0
  4  1  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.72124639904717

><pIC50 value against TTDR00716>
7.72124639904717

$$$$

          11280715452D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    1.0750   -0.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1125    0.8083    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8625    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3375   -0.3917    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2375    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3958   -2.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2500    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    0.3333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0250    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -0.2542    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.9083   -1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500    1.7833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.9500    2.0208    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.9750   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -1.6625    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  2  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  4  2  0     0  0
  8 10  1  1     0  0
 11 14  2  0     0  0
 12 30  1  0     0  0
 13  5  2  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16 15  2  0     0  0
 17 19  2  0     0  0
 18  6  1  0     0  0
 19 12  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 10  2  0     0  0
 23  7  2  0     0  0
 24  5  1  0     0  0
 25 10  1  0     0  0
 26  1  1  0     0  0
 27 20  2  0     0  0
 28 16  1  0     0  0
 29 27  1  0     0  0
 30 31  1  0     0  0
 31 33  1  0     0  0
 32  8  1  0     0  0
 33 25  1  0     0  0
 34 26  1  0     0  0
 35 34  1  0     0  0
 32 35  1  0     0  0
 18 21  1  0     0  0
 23 27  1  0     0  0
 13 16  1  0     0  0
 17 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.39794000867204

><pIC50 value against TTDR00716>
9.39794000867204

$$$$

          11280715102D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.1667   -3.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8000   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -5.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -8.9292    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7000   -5.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6125   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -6.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6000   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3625   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4042   -9.4542    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2042   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -7.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4125   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -3.6292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1042   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -5.3500    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  2  1  0     0  0
  5 11  2  0     0  0
  6 25  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 21  1  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17  6  1  0     0  0
 18 10  1  0     0  0
 19 20  1  0     0  0
 20  7  1  0     0  0
 21 22  1  0     0  0
 22  7  1  0     0  0
 23 10  2  0     0  0
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 25 31  2  0     0  0
 26 15  2  0     0  0
 27 18  1  0     0  0
 28 26  1  0     0  0
 29 26  1  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 11  1  0     0  0
 33 34  1  0     0  0
 34 32  2  0     0  0
  4  5  1  0     0  0
 28 14  2  0     0  0
 16 33  2  0     0  0
  9 19  1  0     0  0
  6 24  2  0     0  0
M  CHG  2   6   1  17  -1
M  END

><pIC50 value against TTDC00065>
5.46852108295775

><pIC50 value against TTDR00716>
5.46852108295775

$$$$

          11280715492D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   12.2664  -15.3072    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0875  -15.3197    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6579  -17.1199    0.0000 C   0  0  3  0  0  0           0  0  0
   13.5934  -15.9702    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4056  -16.7738    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0069  -17.3363    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7963  -17.0963    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9809  -16.2887    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3781  -15.7297    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9170  -16.7548    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7465  -15.9465    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9627  -15.6915    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3487  -16.2438    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5237  -17.0544    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3073  -17.3056    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5637  -15.9900    0.0000 Br  0  0  0  0  0  0           0  0  0
   15.7693  -16.0455    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.6479  -17.9448    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9286  -18.3437    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9166  -19.1650    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6241  -19.5900    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3454  -19.1875    0.0000 C   0  0  3  0  0  0           0  0  0
   13.3591  -18.3600    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0533  -19.6111    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0405  -20.4360    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7741  -19.2098    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4821  -19.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2029  -19.2320    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9086  -19.6560    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6289  -19.2553    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6422  -18.4296    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9292  -18.0061    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2118  -18.4091    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
 13 16  1  0     0  0
  5  3  1  0     0  0
  8 17  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
 18 19  1  0     0  0
 10  3  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
  1  2  1  0     0  0
  2  4  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  5  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  1 11  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  5  6  1  0     0  0
 28 29  2  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.92081875395237

><pIC50 value against TTDR00716>
6.92081875395237

$$$$

          11280715002D 1   1.00000     0.00000     0

 27 26  0     1  0            999 V2000
    4.0292   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6000   -3.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3125   -3.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4542   -2.7167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.3167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3167   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3125   -3.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0292   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8750   -1.4667    0.0000 S   0  0  0  0  0  0           0  0  0
    7.5917   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0375   -1.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6000   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  8  2  0     0  0
 14 10  1  0     0  0
  7 15  1  1     0  0
 16 10  2  0     0  0
  6 17  1  6     0  0
 18  8  1  0     0  0
 19 21  1  0     0  0
  5 20  1  6     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 15  1  0     0  0
 24 17  1  0     0  0
 25 17  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6

><pIC50 value against TTDR00716>
6

$$$$

          11280715252D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    5.1375   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -4.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5917  -10.4000    0.0000 N   0  3  0  0  0  0           0  0  0
    6.6167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -6.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8792   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875  -11.2250    0.0000 O   0  5  0  0  0  0           0  0  0
    5.8792   -5.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5917   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -9.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -3.1500    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.9875   -3.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.8792   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -4.6292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 25  1  0     0  0
  5  2  1  0     0  0
  6 15  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
  2 12  1  1     0  0
 13  7  1  0     0  0
 14 22  1  0     0  0
 15 23  1  0     0  0
 16  9  1  0     0  0
 17  8  2  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20 19  1  0     0  0
 21  3  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 32  1  0     0  0
 25 33  2  0     0  0
 26 17  1  0     0  0
 27 29  1  0     0  0
 28 13  1  0     0  0
 29 10  2  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 28  2  0     0  0
 33 28  1  0     0  0
  2 34  1  6     0  0
 20  9  1  0     0  0
 21 26  2  0     0  0
  6 14  1  0     0  0
 16 27  2  0     0  0
 24  4  2  0     0  0
M  CHG  2   4   1  11  -1
M  END

><pIC50 value against TTDC00065>
7.46852108295774

><pIC50 value against TTDR00716>
7.46852108295774

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.0250   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7375   -5.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3625    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -7.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8250    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -5.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4875   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.5417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 14  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11 16  1  0     0  0
 12  3  1  0     0  0
 13  8  1  0     0  0
 14 19  1  0     0  0
 15 18  1  0     0  0
 16  6  1  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20  8  2  0     0  0
 21  7  1  0     0  0
 22  6  2  0     0  0
 23 12  1  0     0  0
 24 13  1  0     0  0
 25 26  1  0     0  0
 26  9  2  0     0  0
 27 25  1  0     0  0
 28 10  1  0     0  0
 29 12  2  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 32 24  1  0     0  0
 33 29  1  0     0  0
 15  4  1  0     0  0
 21 23  1  0     0  0
 28 33  2  0     0  0
 25 17  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.16749108729376

><pIC50 value against TTDR00716>
5.16749108729376

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6167   -0.7125    0.0000 N   0  3  0  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1167   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.9875    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458    2.5000    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 12  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 20  1  0     0  0
  9  3  2  0     0  0
 10  7  2  0     0  0
 11  1  1  0     0  0
 12 18  1  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18 11  1  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24  9  1  0     0  0
 25  6  2  0     0  0
 26 21  2  0     0  0
 27 28  1  0     0  0
 28 13  2  0     0  0
 29 32  2  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 33  1  0     0  0
 33 18  2  0     0  0
 19  8  1  0     0  0
 29  5  1  0     0  0
 24 23  1  0     0  0
 22 27  2  0     0  0
 26 25  1  0     0  0
M  CHG  2   5   1  14  -1
M  END

><pIC50 value against TTDC00065>
6.61978875828839

><pIC50 value against TTDR00716>
6.61978875828839

$$$$

          11280715122D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -7.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6792   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.9125   -7.8542    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  2  2  0     0  0
  7 24  1  0     0  0
  8 18  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
  1 13  1  1     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16 10  1  0     0  0
 17  6  1  0     0  0
 18 29  1  0     0  0
 19 28  1  0     0  0
 20  9  2  0     0  0
 21 11  2  0     0  0
 22 10  2  0     0  0
 23 35  1  0     0  0
 24 36  1  0     0  0
 25 11  1  0     0  0
 26  9  1  0     0  0
 27  4  1  0     0  0
 28 13  1  0     0  0
 29 13  1  0     0  0
 30  5  1  0     0  0
 31 21  1  0     0  0
 32 16  1  0     0  0
 33 15  1  0     0  0
 34 26  1  0     0  0
 35 32  1  0     0  0
 36 32  1  0     0  0
 37 31  1  0     0  0
 26 38  1  6     0  0
  8 19  1  0     0  0
 25 17  1  0     0  0
 31 27  2  0     0  0
 15 12  1  0     0  0
  7 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.10237290870956

><pIC50 value against TTDR00716>
8.10237290870956

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    6.0167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -3.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -3.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -3.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2667   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3000   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -4.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2375   -3.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    8.4917   -3.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0625   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.3917    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  5  1  0     0  0
  7  2  2  0     0  0
  8  3  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
  5 12  1  1     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17  6  1  0     0  0
 18 13  1  0     0  0
 19 16  1  0     0  0
 20 22  1  0     0  0
 21 12  1  0     0  0
 16 22  1  1     0  0
 23 10  2  0     0  0
 24 10  1  0     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
 29 27  1  0     0  0
  8 14  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.73754891026957

><pIC50 value against TTDR00716>
6.73754891026957

$$$$

          11280714522D 1   1.00000     0.00000     0

 44 49  0     0  0            999 V2000
    7.2375   -1.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6250   -1.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    3.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7667    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -1.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7750    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 13  1  0     0  0
  5 16  1  0     0  0
  6 23  1  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  3  1  0     0  0
 10 24  1  0     0  0
 11 14  3  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  4  2  0     0  0
 17  7  1  0     0  0
 18  3  1  0     0  0
 19  8  1  0     0  0
 20  2  2  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
 23 15  1  0     0  0
 24 29  2  0     0  0
 25 19  1  0     0  0
 26 17  2  0     0  0
 27 28  1  0     0  0
 28 34  1  0     0  0
 29 22  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 25  2  0     0  0
 33 25  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 30  1  0     0  0
 37  7  2  0     0  0
 38 37  1  0     0  0
 39 38  2  0     0  0
 40 36  2  0     0  0
 41 36  1  0     0  0
 42 41  2  0     0  0
 43 40  1  0     0  0
 44 42  1  0     0  0
 12  6  1  0     0  0
 39 26  1  0     0  0
  5  9  2  0     0  0
 10  8  2  0     0  0
 28 35  2  0     0  0
 44 43  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.50723961097316

><pIC50 value against TTDR00716>
6.50723961097316

$$$$

          11280715342D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.2542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -4.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -3.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9292   -1.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5667   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -6.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7917   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.4167    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.2542    0.1583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1667   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 18  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  2  2  0     0  0
 13  8  3  0     0  0
 14 16  3  0     0  0
 15  4  1  0     0  0
 16 27  1  0     0  0
 17 21  1  0     0  0
 18 22  1  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 10  1  0     0  0
 24 11  1  0     0  0
 25  7  2  0     0  0
 26 12  1  0     0  0
 27 35  1  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 15  2  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 33 26  2  0     0  0
 34 26  1  0     0  0
 35 34  2  0     0  0
 36 33  1  0     0  0
  6 17  1  0     0  0
 23 24  1  0     0  0
 19 29  2  0     0  0
 25 28  1  0     0  0
 27 36  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.49485002168009

><pIC50 value against TTDR00716>
7.49485002168009

$$$$

          11280715212D 1   1.00000     0.00000     0

 49 52  0     1  0            999 V2000
   -3.7208   -0.9667    0.0000 N   0  3  0  0  0  0           0  0  0
   -1.2750   -2.4750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7958   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0958   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.6250    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.1875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.5167    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.3750   -0.3417    0.0000 O   0  5  0  0  0  0           0  0  0
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    2.3375   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3875   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 21  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  9  2  0     0  0
  6  4  1  0     0  0
  7 24  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10 23  1  0     0  0
 11  7  1  0     0  0
 12 17  1  0     0  0
 13 19  1  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  3  2  0     0  0
 17 11  1  0     0  0
 18  1  1  0     0  0
 19 10  1  0     0  0
 20 13  2  0     0  0
 21 31  1  0     0  0
 22  1  2  0     0  0
 23 14  1  0     0  0
 24 10  1  0     0  0
 25  6  2  0     0  0
 26  7  2  0     0  0
 27 12  2  0     0  0
 28 15  1  0     0  0
 29 15  2  0     0  0
 30 20  1  0     0  0
 31 36  2  0     0  0
 14 32  1  6     0  0
 33 12  1  0     0  0
 17 34  1  6     0  0
 35 28  2  0     0  0
 36 29  1  0     0  0
 37 41  1  0     0  0
 38 13  1  0     0  0
 39 38  2  0     0  0
 40 20  1  0     0  0
 41 34  1  0     0  0
 42 39  1  0     0  0
 43 30  1  0     0  0
 44 32  1  0     0  0
 45 37  1  0     0  0
 46 32  1  0     0  0
 47 44  1  0     0  0
 48 40  2  0     0  0
 49 48  1  0     0  0
 35 31  1  0     0  0
 16  5  1  0     0  0
 30 42  2  0     0  0
 49 43  2  0     0  0
M  CHG  2   1   1  18  -1
M  END

><pIC50 value against TTDC00065>
9.79588001734407

><pIC50 value against TTDR00716>
9.79588001734407

$$$$

          11280714502D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -0.6583    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    1.6583    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0542    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125    1.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4875    4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    3.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7750    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    3.7208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7458    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -4.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    1.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    5.3667    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 10  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  3  0     0  0
  9 14  1  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13 16  3  0     0  0
 14  1  2  0     0  0
 15 18  3  0     0  0
 16 17  1  0     0  0
 17 20  2  0     0  0
 18 24  1  0     0  0
 19  7  2  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 22 11  1  0     0  0
 23  2  1  0     0  0
 24 28  1  0     0  0
 25  6  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30  5  1  0     0  0
 31 11  1  0     0  0
 32 25  2  0     0  0
 33 32  1  0     0  0
 34 22  1  0     0  0
 35 31  2  0     0  0
 36 35  1  0     0  0
  9 12  2  0     0  0
 17  4  1  0     0  0
 29 24  2  0     0  0
 22 33  2  0     0  0
 36 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.55284196865778

><pIC50 value against TTDR00716>
9.55284196865778

$$$$

          11280714452D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    3.4000   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4875    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -3.8292    0.0000 O   0  5  0  0  0  0           0  0  0
    5.7167   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7958   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -4.2542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6417   -4.6792    0.0000 Li  0  3  0  0  0  0           0  0  0
    0.7417    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10 31  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 15  1  0     0  0
 23 22  2  0     0  0
 11 24  1  6     0  0
 25 28  2  0     0  0
 26 34  1  0     0  0
 27 20  2  0     0  0
 28 21  1  0     0  0
 29 35  1  0     0  0
 31 26  1  0     0  0
 32  7  2  0     0  0
 33 25  1  0     0  0
 34 22  1  0     0  0
 35 24  1  0     0  0
 36 19  1  0     0  0
 37 19  2  0     0  0
 38 29  1  0     0  0
 39 33  1  0     0  0
 40 32  1  0     0  0
 41 40  2  0     0  0
 13 23  1  0     0  0
 41 37  1  0     0  0
  4  8  2  0     0  0
 27 25  1  0     0  0
M  CHG  2  17  -1  30   1
M  END

><pIC50 value against TTDC00065>
8.07572071393812

><pIC50 value against TTDR00716>
8.07572071393812

$$$$

          11280715292D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    3.9667    0.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9417    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    1.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3792    0.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042    0.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7292    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292    2.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625    3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    1.5333    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2625   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4667    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5917    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5375    3.1458    0.0000 S   0  0  0  0  0  0           0  0  0
   10.1542    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167    3.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917    3.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042    4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667    3.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292    4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 12  1  0     0  0
  4  1  1  0     0  0
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  6  8  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12 26  2  0     0  0
 13  1  1  0     0  0
 14 21  2  0     0  0
 15  4  1  0     0  0
 16  2  2  0     0  0
 17 24  2  0     0  0
 18  5  1  0     0  0
 19 15  1  0     0  0
 20  9  2  0     0  0
 21 19  1  0     0  0
 22 17  1  0     0  0
 23 29  2  0     0  0
 24 30  1  0     0  0
 25 13  1  0     0  0
 26 21  1  0     0  0
 27  9  1  0     0  0
 11 28  1  1     0  0
 29 25  1  0     0  0
 30 25  2  0     0  0
 31 32  1  0     0  0
 32 28  1  0     0  0
 33 18  1  0     0  0
 34 18  2  0     0  0
 35 22  2  0     0  0
 36 22  1  0     0  0
 37 31  1  0     0  0
 38 33  2  0     0  0
 39 35  1  0     0  0
 40 36  2  0     0  0
 41 34  1  0     0  0
 42 41  2  0     0  0
 43 40  1  0     0  0
 10  6  1  0     0  0
 23 17  1  0     0  0
  3  5  2  0     0  0
 39 43  2  0     0  0
 42 38  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.09691001300806

><pIC50 value against TTDR00716>
8.09691001300806

$$$$

          11280715142D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    7.5500   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2625   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -1.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9792   -1.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8375   -1.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5500   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2625   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4042   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    0.2083    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2500    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -3.5042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5417   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
  7 12  1  1     0  0
 13 22  1  0     0  0
 14 11  2  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
  6 17  1  6     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 23  1  0     0  0
  5 21  1  1     0  0
 22 14  1  0     0  0
 23 17  1  0     0  0
 24 20  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.63827216398241

><pIC50 value against TTDR00716>
6.63827216398241

$$$$

          11280715242D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -2.1375    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875    0.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4208    0.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4458    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.4958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6958   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2250    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    0.0250    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 12  1  0     0  0
  5  1  1  0     0  0
  6  3  3  0     0  0
  7 16  2  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10 14  3  0     0  0
 11 13  3  0     0  0
 12  1  2  0     0  0
 13 19  1  0     0  0
 14 23  1  0     0  0
 15  5  1  0     0  0
 16 17  1  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 25  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 26  1  0     0  0
 24  6  1  0     0  0
 25 22  2  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28  2  1  0     0  0
 29 24  2  0     0  0
 30 24  1  0     0  0
 31 30  2  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
  9  4  2  0     0  0
 23 27  2  0     0  0
 18 19  2  0     0  0
 33 32  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.02227639471115

><pIC50 value against TTDR00716>
9.02227639471115

$$$$

          11280715122D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    0.7292    0.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4417    1.2583    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1667    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    1.1333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.5958    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0292   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    0.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6958   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417   -1.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792    0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.8292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9042   -1.5667    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6917    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    3.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  1  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13  3  2  0     0  0
 14  7  2  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17  7  1  0     0  0
 18 11  1  0     0  0
 19 25  1  0     0  0
 20 23  1  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23 18  1  0     0  0
 24 16  1  0     0  0
 25 24  1  0     0  0
 26 20  1  0     0  0
 27 28  1  0     0  0
 28 22  2  0     0  0
  5  9  1  0     0  0
 27 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.69897000433602

><pIC50 value against TTDR00716>
5.69897000433602

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -0.0708    0.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4417    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3417   -1.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9167    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1125    1.1000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0542   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8 22  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 24  1  0     0  0
 22 28  1  0     0  0
 23 27  1  0     0  0
 24  9  2  0     0  0
 25 12  1  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 28 25  1  0     0  0
 29  8  1  0     0  0
 30 10  2  0     0  0
 31 11  1  0     0  0
 32 29  1  0     0  0
 33 31  2  0     0  0
 20 19  1  0     0  0
  4 16  1  0     0  0
 30 33  1  0     0  0
 17 21  2  0     0  0
  8 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.89619627904404

><pIC50 value against TTDR00716>
5.89619627904404

$$$$

          11280715512D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    5.0667  -11.8729    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3707  -10.6373    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5650  -10.4597    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1472  -11.1711    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6946  -11.7884    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4508  -11.4584    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1774  -10.8103    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3551   -9.8126    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3226   -8.1660    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6137   -8.5963    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6322   -9.4189    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0452   -8.5659    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0593   -9.3883    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7774   -9.7855    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4819   -9.3614    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4638   -8.5360    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7451   -8.1425    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3169  -11.1684    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2351   -9.7035    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5171  -12.5941    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8994  -11.8861    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7463  -12.6398    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9382  -12.8281    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8735  -13.6697    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6338  -13.9781    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1740  -13.3474    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1622  -11.8762    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8797  -11.4690    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5890  -11.8911    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3060  -11.4846    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3127  -10.6588    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5962  -10.2411    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8821  -10.6499    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0273  -10.2478    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7451   -9.8393    0.0000 N   0  0  0  0  0  0           0  0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  8 13  2  0     0  0
 16 17  2  0     0  0
 34 35  3  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.04575749056067

><pIC50 value against TTDR00716>
9.04575749056067

$$$$

          11280715122D 1   1.00000     0.00000     0

 43 48  0     1  0            999 V2000
    7.9792   -6.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9625   -3.1875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792   -6.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7792   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1917   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -5.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2250   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -6.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7417   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0250   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -6.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -4.5542    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.0042   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -6.7042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2625   -3.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.9667   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.2292    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.7500   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  1     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9 10  1  0     0  0
 10 19  1  0     0  0
 11  5  1  0     0  0
 12  7  2  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 29  1  0     0  0
 17  8  1  0     0  0
 18 17  2  0     0  0
 19 33  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 11  2  0     0  0
 24 10  2  0     0  0
 25  3  1  0     0  0
 26  3  1  0     0  0
 27 11  1  0     0  0
 28  6  1  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31  7  1  0     0  0
 32 23  1  0     0  0
 33 36  1  0     0  0
 34 18  1  0     0  0
 35 13  1  0     0  0
 36 26  1  0     0  0
 37 25  1  0     0  0
 38 32  1  0     0  0
 39 35  2  0     0  0
 40 35  1  0     0  0
 41 40  2  0     0  0
 42 39  1  0     0  0
 43 41  1  0     0  0
 37 33  1  0     0  0
 43 42  2  0     0  0
 16 30  1  0     0  0
 27 20  1  0     0  0
 32 28  2  0     0  0
 18 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.76700388960785

><pIC50 value against TTDR00716>
7.76700388960785

$$$$

          11280715042D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    5.1500    0.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5042    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    0.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -5.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1375   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1000   -1.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0875   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -6.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7625   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -6.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -3.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0500   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125    1.4958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9667    1.3375    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6 22  1  0     0  0
  1  7  1  1     0  0
  8 16  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15  7  1  0     0  0
 16 17  1  0     0  0
 17  7  1  0     0  0
 18  4  2  0     0  0
 19 11  1  0     0  0
 20 10  2  0     0  0
 21  9  2  0     0  0
 22 33  1  0     0  0
 23 32  1  0     0  0
 24 11  1  0     0  0
 25 10  1  0     0  0
 26  4  1  0     0  0
 27  3  1  0     0  0
 28 20  1  0     0  0
 29 30  1  0     0  0
 30 12  2  0     0  0
 31 13  1  0     0  0
 32 31  1  0     0  0
 33 31  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
 14  8  1  0     0  0
 24 25  1  0     0  0
 19 29  2  0     0  0
 28 27  2  0     0  0
 23  6  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.36653154442041

><pIC50 value against TTDR00716>
7.36653154442041

$$$$

          11280715372D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    7.2750   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -0.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4875   -1.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1417   -3.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9500   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -3.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3417   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9250    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292    1.7333    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.3667   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5375   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    0.1208    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  5  1  0     0  0
  5 14  1  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 13  3  0     0  0
 11  5  2  0     0  0
 12  2  1  0     0  0
 13 21  1  0     0  0
 14  7  1  0     0  0
 15  4  1  0     0  0
 16  2  1  0     0  0
 17  1  2  0     0  0
 18  8  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 27  1  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 23  2  0     0  0
 25 24  1  0     0  0
 26 28  1  0     0  0
 27 29  2  0     0  0
 28 22  2  0     0  0
 29 22  1  0     0  0
 30  8  1  0     0  0
 31 32  1  0     0  0
 32 19  2  0     0  0
 33 18  1  0     0  0
 34 31  2  0     0  0
 35 30  2  0     0  0
 36 35  1  0     0  0
 20 18  1  0     0  0
 36 33  2  0     0  0
  6  9  2  0     0  0
 34 24  1  0     0  0
 21 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.65757731917779

><pIC50 value against TTDR00716>
7.65757731917779

$$$$

          11280715292D 1   1.00000     0.00000     0

 45 44  0     1  0            999 V2000
    3.6667   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -2.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167   -0.8875    0.0000 P   0  0  3  0  0  0           0  0  0
    5.0917   -2.4000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5292   -2.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -2.7917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2417   -2.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5167   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.8250    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8167   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6042    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6042    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1083   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042   -1.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9417   -3.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6667   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.8875    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8083   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10 11  1  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  2  0     0  0
 15 18  1  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  4  1  0     0  0
 19 10  2  0     0  0
 20 15  2  0     0  0
 21  9  2  0     0  0
 22 25  2  0     0  0
 23 24  2  0     0  0
 24 32  1  0     0  0
 25 33  1  0     0  0
 26  4  1  0     0  0
  5 27  1  1     0  0
  7 28  1  6     0  0
 29 10  1  0     0  0
 11 30  1  6     0  0
 31 36  1  0     0  0
 32 35  1  0     0  0
 33 34  1  0     0  0
 34 20  1  0     0  0
 35 22  1  0     0  0
 36 30  1  0     0  0
 37 20  1  0     0  0
 38 23  1  0     0  0
 39 23  1  0     0  0
 40 22  1  0     0  0
 41 31  1  0     0  0
 42 27  1  0     0  0
 43 28  1  0     0  0
 44 28  1  0     0  0
 45 27  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.20760831050175

><pIC50 value against TTDR00716>
8.20760831050175

$$$$

          11280715352D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.6500    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7542    2.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625    0.8958    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3667   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    2.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6625   -4.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5667    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000    0.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5 13  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 12  3  0     0  0
  9 11  3  0     0  0
 10  1  2  0     0  0
 11 18  1  0     0  0
 12 24  1  0     0  0
 13 17  1  0     0  0
 14  5  1  0     0  0
 15  4  1  0     0  0
 16  5  2  0     0  0
 17  6  1  0     0  0
 18 26  2  0     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 15  1  0     0  0
 23 15  2  0     0  0
 24 27  2  0     0  0
 25 30  2  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29 20  2  0     0  0
 30 21  1  0     0  0
 31  2  1  0     0  0
 32 25  1  0     0  0
 33 32  1  0     0  0
  3  7  2  0     0  0
 28 24  1  0     0  0
 16 18  1  0     0  0
 29 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.15490195998574

><pIC50 value against TTDR00716>
8.15490195998574

$$$$

  SciTegic12011116202D

 32 32  0  0  1  0            999 V2000
    4.4167   -5.4250    0.0000 C   0  0
    4.9292   -5.1250    0.0000 N   0  0
    5.9667   -5.1167    0.0000 C   0  0
    3.9000   -5.1250    0.0000 C   0  0  1  0  0  0
    5.4500   -5.4167    0.0000 C   0  0  2  0  0  0
    3.3792   -5.4250    0.0000 N   0  0
    1.8292   -5.1375    0.0000 N   0  0
    4.4167   -6.0250    0.0000 O   0  0
    5.9625   -4.5167    0.0000 O   0  0
    3.8917   -4.5250    0.0000 C   0  0
    2.8667   -5.1292    0.0000 C   0  0
    2.3500   -5.4292    0.0000 C   0  0  2  0  0  0
    1.3167   -5.4375    0.0000 C   0  0
    0.8000   -5.1375    0.0000 C   0  0  1  0  0  0
    6.4792   -5.4125    0.0000 O   0  0
    5.4500   -6.0167    0.0000 C   0  0
    0.2792   -5.4375    0.0000 N   0  0
    0.2667   -4.2375    0.0000 S   0  0
    3.5917   -4.0042    0.0000 C   0  0
    2.3500   -6.0292    0.0000 C   0  0  1  0  0  0
    5.9667   -6.9125    0.0000 S   0  0
    0.7917   -4.5375    0.0000 C   0  0
    5.9667   -6.3125    0.0000 C   0  0
    6.4917   -7.2125    0.0000 C   0  0
    2.8667   -6.3250    0.0000 C   0  0
    1.8292   -6.3292    0.0000 C   0  0
    3.8875   -3.4750    0.0000 C   0  0
    2.9875   -4.0042    0.0000 C   0  0
    2.8667   -6.9250    0.0000 C   0  0
    2.6792   -3.4917    0.0000 C   0  0
    3.5792   -2.9542    0.0000 C   0  0
    2.9792   -2.9625    0.0000 C   0  0
  2  1  1  0
  3  5  1  0
  4  1  1  0
  5  2  1  0
  6  4  1  0
  7 12  1  0
  8  1  2  0
  9  3  2  0
  4 10  1  1
 11  6  1  0
 12 11  1  0
 13  7  1  0
 14 13  1  0
 15  3  1  0
  5 16  1  6
 17 14  1  0
 18 22  1  0
 19 10  1  0
 12 20  1  6
 21 23  1  0
 14 22  1  1
 23 16  1  0
 24 21  1  0
 25 20  1  0
 20 26  1  1
 27 19  2  0
 28 19  1  0
 29 25  1  0
 30 28  2  0
 31 27  1  0
 32 30  1  0
 31 32  2  0
M  END

><pIC50 value against TTDC00065>
8.31875876262441

><pIC50 value against TTDR00716>
8.31875876262441

$$$$

          11280715232D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0875   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7917   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7792   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    1.6500    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.1875   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 10 20  1  0     0  0
 11 14  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14 18  1  0     0  0
 15 13  2  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  4  1  0     0  0
 19  6  1  0     0  0
 20  9  2  0     0  0
 21  5  1  0     0  0
 22 11  2  0     0  0
 23 11  1  0     0  0
 24  2  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
 27 25  1  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
  6  3  1  0     0  0
 26 19  2  0     0  0
 10 15  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.06550154875643

><pIC50 value against TTDR00716>
7.06550154875643

$$$$

          11280715502D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
    7.8361    1.3560    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0228    0.5509    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8118    0.3116    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4349    1.9191    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4164    0.8790    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2237    1.6836    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7337    2.3420    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1715    0.5275    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5633    2.3568    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0877    1.7135    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9165    0.9012    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5337    0.3489    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3222    0.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4901    1.4238    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8716    1.9726    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1835   -0.2965    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4733   -0.7143    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4833   -1.5347    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2012   -1.9402    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9106   -1.5190    0.0000 C   0  0  3  0  0  0           0  0  0
   10.9022   -0.6923    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2101   -2.7643    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9282   -3.1685    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0474    1.5950    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.2721    1.6840    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.6289   -1.9230    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6381   -2.7471    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3379   -1.5031    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5009   -3.1840    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7828   -2.7798    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7767   -1.9587    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0627   -1.5544    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3510   -1.9706    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3580   -2.7956    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0767   -3.2045    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0562   -1.9070    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0654   -2.7311    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3550   -3.1490    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3622   -3.9695    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0787   -4.3773    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7895   -3.9586    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7839   -3.1319    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 22 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
 15 10  1  0     0  0
  1  2  2  0     0  0
  8 16  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 28 36  1  0     0  0
  5  8  1  0     0  0
 36 37  1  0     0  0
 37 38  2  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 37 42  1  0     0  0
 38 39  1  0     0  0
 39 40  2  0     0  0
 40 41  1  0     0  0
 41 42  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.25963731050576

><pIC50 value against TTDR00716>
8.25963731050576

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -6.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  6  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13 21  2  0     0  0
 14  8  1  0     0  0
 15 10  1  0     0  0
 16  5  1  0     0  0
 17 12  1  0     0  0
 18  7  2  0     0  0
 19  9  2  0     0  0
 20 25  2  0     0  0
 21 26  1  0     0  0
 22 12  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 15  1  0     0  0
 26 15  2  0     0  0
 27 17  1  0     0  0
 28 16  2  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 28  1  0     0  0
  7  9  1  0     0  0
 22 31  2  0     0  0
 29 30  2  0     0  0
 20 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.86264588862927

><pIC50 value against TTDR00716>
5.86264588862927

$$$$

          11280715202D 1   1.00000     0.00000     0

 48 51  0     1  0            999 V2000
    9.8792   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6000   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3125   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6000   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3125   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    8.4542   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8875   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0292   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6000   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6042   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.6542    0.0000 S   0  0  0  0  0  0           0  0  0
    9.8875   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -6.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   12.7417   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3125   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0292   -7.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6000   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6000   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7417   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3125   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3167   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13 20  2  0     0  0
 14  1  1  0     0  0
 15  1  2  0     0  0
 16  5  2  0     0  0
 17  8  2  0     0  0
 18 13  1  0     0  0
 19 26  2  0     0  0
 20 27  1  0     0  0
 21 30  1  0     0  0
 22 11  1  0     0  0
  7 23  1  6     0  0
 24  5  1  0     0  0
  9 25  1  6     0  0
 26 28  1  0     0  0
 27 28  2  0     0  0
 28 33  1  0     0  0
 29 35  1  0     0  0
 30  8  1  0     0  0
 31  6  1  0     0  0
 32 31  2  0     0  0
 33 21  1  0     0  0
 34 11  1  0     0  0
 35 25  1  0     0  0
 36 32  1  0     0  0
 37 18  2  0     0  0
 38 18  1  0     0  0
 39 22  1  0     0  0
 40 23  1  0     0  0
 41 29  1  0     0  0
 42 23  1  0     0  0
 43 40  1  0     0  0
 44 34  2  0     0  0
 45 38  2  0     0  0
 46 37  1  0     0  0
 47 44  1  0     0  0
 48 45  1  0     0  0
 22 36  2  0     0  0
 47 39  2  0     0  0
 19 13  1  0     0  0
 48 46  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.53760200210104

><pIC50 value against TTDR00716>
7.53760200210104

$$$$

          11280714522D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    7.2375   -1.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6250   -1.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -1.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 13  1  0     0  0
  5 16  1  0     0  0
  6 27  1  0     0  0
  7  1  1  0     0  0
  8 22  1  0     0  0
  9  3  1  0     0  0
 10 28  1  0     0  0
 11 14  3  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  4  2  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19  3  1  0     0  0
 20 24  2  0     0  0
 21  2  2  0     0  0
 22 25  2  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 19  1  0     0  0
 26 29  2  0     0  0
 27 15  1  0     0  0
 28 31  2  0     0  0
 29 32  1  0     0  0
 30 17  2  0     0  0
 31 25  1  0     0  0
 32 23  2  0     0  0
 33 30  1  0     0  0
 34  7  2  0     0  0
 35 34  1  0     0  0
 36 20  1  0     0  0
 37 26  1  0     0  0
 38 35  2  0     0  0
 39 36  1  0     0  0
 40 37  1  0     0  0
 12  6  1  0     0  0
 38 30  1  0     0  0
  5  9  2  0     0  0
 10  8  2  0     0  0
 26 20  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.39794000867204

><pIC50 value against TTDR00716>
5.39794000867204

$$$$

          11280714512D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    3.3125    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    0.4083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8917   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    1.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0292    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    2.6458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792    0.4083    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1792    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    2.0583    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1333   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8333    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625    0.0000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4125   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750    4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625    3.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 10 11  1  6     0  0
 12  5  1  0     0  0
 13 16  3  0     0  0
 14 19  3  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17  6  2  0     0  0
 18 10  1  0     0  0
 19 24  1  0     0  0
 20 22  1  0     0  0
 21  3  2  0     0  0
 22  8  1  0     0  0
 23 12  1  0     0  0
 24 29  1  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
 27  5  2  0     0  0
 28 30  1  0     0  0
 29 31  2  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32  7  1  0     0  0
 33 12  2  0     0  0
 34 27  1  0     0  0
 35 34  2  0     0  0
 36 23  2  0     0  0
 37 33  1  0     0  0
 38 37  2  0     0  0
  2 20  1  0     0  0
 35 23  1  0     0  0
 36 38  1  0     0  0
  9 15  2  0     0  0
 28 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.92081875395237

><pIC50 value against TTDR00716>
8.92081875395237

$$$$

          11280714492D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    1.6042    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375    0.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2292    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    0.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8042    2.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042    2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2250   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3167   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  3  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7 13  2  0     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11 15  3  0     0  0
 12 16  3  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15 19  1  0     0  0
 16 24  1  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19 26  1  0     0  0
 20 13  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23  2  1  0     0  0
 24 28  1  0     0  0
 25 18  2  0     0  0
 26 20  2  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29  5  1  0     0  0
 30  8  2  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
  6  9  2  0     0  0
 27 24  2  0     0  0
 17 19  2  0     0  0
 25 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.43179827593301

><pIC50 value against TTDR00716>
9.43179827593301

$$$$

          11280715102D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    0.3542   -1.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7542   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2542   -3.4750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2375   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -0.5917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5875   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4833   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4250   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1250   -0.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  6  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 23  1  0     0  0
 13  6  1  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16  4  1  0     0  0
 17 18  1  0     0  0
 18  4  1  0     0  0
 19 16  1  0     0  0
 20  7  2  0     0  0
 21 24  1  0     0  0
 22 27  1  0     0  0
 23 28  1  0     0  0
 24 10  2  0     0  0
 25 15  1  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 28 25  1  0     0  0
 29 12  1  0     0  0
 30  9  1  0     0  0
 31 13  2  0     0  0
 32 31  1  0     0  0
 14  8  1  0     0  0
  5 19  1  0     0  0
 32 30  2  0     0  0
 11 21  2  0     0  0
 12 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.67778070526608

><pIC50 value against TTDR00716>
5.67778070526608

$$$$

          11280714452D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
   -3.1458   -0.9417    0.0000 N   0  3  0  0  0  0           0  0  0
    3.0417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    1.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1500   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.9417    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8458    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -1.3542    0.0000 O   0  5  0  0  0  0           0  0  0
    2.7042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -3.7667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.3625   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    0.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2750   -4.1917    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3292   -4.3375    0.0000 Li  0  3  0  0  0  0           0  0  0
    0.3875    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8750    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 19  2  0     0  0
  3  4  1  0     0  0
  4 17  2  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  1  1  0     0  0
 11 15  1  0     0  0
 12 14  1  0     0  0
 13  6  1  0     0  0
 14 10  2  0     0  0
 15  7  1  0     0  0
 16  9  1  0     0  0
 17 26  1  0     0  0
 18  1  1  0     0  0
 19 25  1  0     0  0
 20  1  2  0     0  0
 21  3  2  0     0  0
 22 11  1  0     0  0
 23 11  2  0     0  0
 24  8  1  0     0  0
 25 36  1  0     0  0
 26 25  2  0     0  0
 15 27  1  6     0  0
 28 31  1  0     0  0
 29 37  1  0     0  0
 31 13  1  0     0  0
 32  8  2  0     0  0
 33 10  1  0     0  0
 34 35  1  0     0  0
 35 33  2  0     0  0
 36 28  1  0     0  0
 37 27  1  0     0  0
 38 24  1  0     0  0
 39 24  2  0     0  0
 40 29  1  0     0  0
 41 32  1  0     0  0
 42 41  2  0     0  0
 34 12  2  0     0  0
 16 13  2  0     0  0
  4  2  1  0     0  0
 42 39  1  0     0  0
M  CHG  4   1   1  18  -1  22  -1  30   1
M  END

><pIC50 value against TTDC00065>
8.22184874961636

><pIC50 value against TTDR00716>
8.22184874961636

$$$$

          11280715432D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    1.9292    0.1208    0.0000 S   0  0  3  0  0  0           0  0  0
    1.2167    0.5250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2125   -1.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5000    0.1208    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9375   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -3.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2167    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7875    0.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2125   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5125    2.5958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3583    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    1.7750    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3583   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125    2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7 14  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10 20  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  9  1  0     0  0
 14  4  1  0     0  0
 15  8  1  0     0  0
 16 21  3  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19  1  1  0     0  0
 20  5  2  0     0  0
 21 26  1  0     0  0
 22  6  2  0     0  0
 23  7  2  0     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 26  2  0     0  0
 29  8  1  0     0  0
 30 19  2  0     0  0
 31 19  1  0     0  0
 32 27  1  0     0  0
 33 27  1  0     0  0
 34 27  1  0     0  0
 35 30  1  0     0  0
 36 31  2  0     0  0
 37 36  1  0     0  0
 37 35  2  0     0  0
  6  3  1  0     0  0
 28 22  1  0     0  0
 10 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.39794000867204

><pIC50 value against TTDR00716>
8.39794000867204

$$$$

          11280715512D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   -3.1343   -1.3786    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1708   -0.1402    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6369    0.0347    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0525   -0.6742    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5059   -1.2929    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2481   -0.9620    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9752   -0.3152    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1522    0.6848    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1226    2.3280    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5884    1.9002    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5673    1.0783    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8460    1.9225    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8589    1.1104    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5782    0.7097    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2808    1.1350    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2642    1.9577    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5444    2.3482    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8868   -0.6717    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9679    0.7930    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6849   -2.0966    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3020   -1.3907    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4567   -2.1425    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2665   -2.3314    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3299   -3.1760    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5679   -3.4831    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0280   -2.8522    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9613   -1.3816    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6800   -0.9717    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3872   -1.3953    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1054   -0.9902    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1114   -0.1640    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3979    0.2555    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6822   -0.1518    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3763   -2.2206    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0856   -2.6427    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7978   -2.2213    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5300   -1.8373    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4091   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1901   -2.9466    0.0000 O   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  2  8  1  0     0  0
  8 13  2  0     0  0
 12  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  4 18  1  0     0  0
  3 19  2  0     0  0
  5 20  2  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  1 22  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
  6 27  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 29 34  1  0     0  0
  2  3  1  0     0  0
 34 35  1  0     0  0
  3  4  1  0     0  0
 35 36  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  2  1  0     0  0
 36 37  1  0     0  0
 36 38  2  0     0  0
 36 39  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.30102999566398

><pIC50 value against TTDR00716>
9.30102999566398

$$$$

          11280715012D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
   -1.7250    1.6000    0.0000 N   0  3  0  0  0  0           0  0  0
    1.3417    3.0833    0.0000 N   0  3  0  0  0  0           0  0  0
    4.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3542    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -3.4000    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3875    2.3583    0.0000 O   0  5  0  0  0  0           0  0  0
    2.0542    3.4958    0.0000 O   0  5  0  0  0  0           0  0  0
    0.6292    3.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5458    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7875   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3375   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -5.5750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9750   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  9  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  6 24  1  0     0  0
  7 22  2  0     0  0
  8  1  1  0     0  0
  9 16  1  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13  2  2  0     0  0
 14  1  2  0     0  0
 15  3  2  0     0  0
 16 18  2  0     0  0
 17  5  2  0     0  0
 18 19  1  0     0  0
 19  6  1  0     0  0
 20 30  2  0     0  0
 21  8  2  0     0  0
 22 33  1  0     0  0
 23  8  1  0     0  0
 24 27  1  0     0  0
 25  6  1  0     0  0
 26  5  1  0     0  0
 27 32  1  0     0  0
 28 25  1  0     0  0
 10 29  1  6     0  0
 30 28  1  0     0  0
 31 21  1  0     0  0
 32 23  2  0     0  0
 33 28  2  0     0  0
 34 37  1  0     0  0
 35 36  1  0     0  0
 36 38  2  0     0  0
 37 29  1  0     0  0
 38 18  1  0     0  0
 39 34  1  0     0  0
 31 27  2  0     0  0
  7 20  1  0     0  0
 35  9  2  0     0  0
M  CHG  4   1   1   2   1  11  -1  12  -1
M  END

><pIC50 value against TTDC00065>
5.79588001734407

><pIC50 value against TTDR00716>
5.79588001734407

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    3.1917    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750    2.2958    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1792    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250    1.1208    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3417    1.0458    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2708    2.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250    3.1333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6833    1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4625    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750    3.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250    0.2458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0625   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.2958    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  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 10  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10 14  1  0     0  0
 11 18  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 12  3  0     0  0
 16  9  1  0     0  0
 17 19  3  0     0  0
 18  7  2  0     0  0
 19 27  1  0     0  0
 20  8  1  0     0  0
 21  5  2  0     0  0
 22 10  1  0     0  0
 23  8  2  0     0  0
 24 20  2  0     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 32  1  0     0  0
 28 23  1  0     0  0
 29  4  1  0     0  0
 30 20  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 28  2  0     0  0
 34 28  1  0     0  0
 35  9  1  0     0  0
  4  5  1  0     0  0
 33 24  1  0     0  0
 31 27  2  0     0  0
 16 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.92081875395237

><pIC50 value against TTDR00716>
8.92081875395237

$$$$

          11280715392D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.7833   -0.3417    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3708   -2.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2250   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.6292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3333   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5208    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1833    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3500   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3125   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  1     0  0
  4 15  1  0     0  0
  5  4  1  0     0  0
  6 21  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15 16  1  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18  8  1  0     0  0
 19  5  2  0     0  0
 20 28  1  0     0  0
 21 29  1  0     0  0
 22  8  1  0     0  0
 23  9  2  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
 26 10  2  0     0  0
 27 13  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 25  1  0     0  0
 31  9  1  0     0  0
 32 11  2  0     0  0
 33 12  1  0     0  0
 34 33  2  0     0  0
 24 22  1  0     0  0
  4 17  1  0     0  0
 32 34  1  0     0  0
 18 25  2  0     0  0
  6 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.45593195564972

><pIC50 value against TTDR00716>
5.45593195564972

$$$$

          11280715352D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    5.0417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -5.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7167   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -3.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3542   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5625   -4.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -5.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9250   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417    0.1083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8417   -0.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
   10.9292   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  2  2  0     0  0
 14  4  1  0     0  0
 15 22  1  0     0  0
 16 21  1  0     0  0
 17 27  2  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 17  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 10  1  0     0  0
 24 11  1  0     0  0
 25  6  2  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28 18  2  0     0  0
 29 31  1  0     0  0
 30 13  1  0     0  0
 31 14  2  0     0  0
 32 30  1  0     0  0
 33 32  1  0     0  0
 34 32  2  0     0  0
 35 29  1  0     0  0
 36 28  1  0     0  0
 37 20  1  0     0  0
 38 20  1  0     0  0
 16  7  1  0     0  0
 23 24  1  0     0  0
 19 29  2  0     0  0
 25 28  1  0     0  0
 26 17  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7

><pIC50 value against TTDR00716>
7

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    2.6375   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7417   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7000   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2250   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.4875    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0625   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -1.5750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1125   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -3.0667    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  5  1  0     0  0
  5 16  1  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8 10  3  0     0  0
  9  5  2  0     0  0
 10 20  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  2  1  0     0  0
 14  3  2  0     0  0
 15  1  2  0     0  0
 16 17  1  0     0  0
 19 17  1  1     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 25  1  0     0  0
 21 12  1  0     0  0
 22 14  1  0     0  0
 23  3  1  0     0  0
 24 26  1  0     0  0
 25 27  2  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 14  1  0     0  0
 29 23  2  0     0  0
 30 29  1  0     0  0
 19 18  1  0     0  0
 30 28  2  0     0  0
  6  7  2  0     0  0
 20 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.18708664335714

><pIC50 value against TTDR00716>
7.18708664335714

$$$$

          11280715342D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    4.4417   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -1.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3917   -3.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9417   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0750   -4.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -5.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -0.4542    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.1292   -0.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5042   -4.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2042   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  2  2  0     0  0
 14  4  1  0     0  0
 15 20  1  0     0  0
 16 21  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 33  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 11  1  0     0  0
 23 10  1  0     0  0
 24  6  2  0     0  0
 25 17  2  0     0  0
 26 28  1  0     0  0
 27 13  1  0     0  0
 28 14  2  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 34  1  0     0  0
 33 35  1  0     0  0
 34 31  1  0     0  0
 35 31  1  0     0  0
 15  7  1  0     0  0
 23 22  1  0     0  0
 26 18  2  0     0  0
 25 24  1  0     0  0
 32 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.74472749489669

><pIC50 value against TTDR00716>
7.74472749489669

$$$$

          11280715382D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    8.6542   -2.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1250   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8000   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3375   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4625   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -5.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8250   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7750   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667   -2.8917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3292   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7000   -0.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6250   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 21  1  0     0  0
  5 17  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11 18  3  0     0  0
 12  8  2  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 15  1  0     0  0
 17  4  2  0     0  0
 18 25  1  0     0  0
 19 12  1  0     0  0
 20  3  1  0     0  0
 21 13  1  0     0  0
 22  2  2  0     0  0
 23  8  1  0     0  0
 24 28  1  0     0  0
 25 31  2  0     0  0
 26 20  1  0     0  0
 27 12  1  0     0  0
 28 23  2  0     0  0
 29 24  1  0     0  0
 30 32  2  0     0  0
 31 33  1  0     0  0
 32 26  1  0     0  0
 33 26  2  0     0  0
 34 16  2  0     0  0
 35 15  2  0     0  0
 36 35  1  0     0  0
 37 36  2  0     0  0
 14 16  1  0     0  0
 34 37  1  0     0  0
 24 19  2  0     0  0
  5 10  2  0     0  0
 30 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.84771165561694

><pIC50 value against TTDR00716>
6.84771165561694

$$$$

          11280715012D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    3.6542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5625    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7375    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.5208    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1750   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500    2.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625   -1.9042    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8125    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8750   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6250   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.0792    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4875    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 14  1  0     0  0
  5  9  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  5  2  0     0  0
 16 13  2  0     0  0
 17 16  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
  9 20  1  6     0  0
 21 25  1  0     0  0
 22 18  1  0     0  0
 23  7  2  0     0  0
 24 23  1  0     0  0
 25 20  1  0     0  0
 26 24  2  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29 22  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 16 26  1  0     0  0
 10  8  1  0     0  0
 32 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.59345981956605

><pIC50 value against TTDR00716>
6.59345981956605

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.7542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1667   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292    1.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3 10  2  0     0  0
  4 20  1  0     0  0
  5  2  2  0     0  0
  6  9  3  0     0  0
  7  8  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  2  1  0     0  0
 14 16  2  0     0  0
 15  7  2  0     0  0
 16  4  1  0     0  0
 17  1  2  0     0  0
 18 15  1  0     0  0
 19 13  2  0     0  0
 20 19  1  0     0  0
 21  5  1  0     0  0
 22 19  1  0     0  0
 23  7  1  0     0  0
 24 23  2  0     0  0
 25 12  1  0     0  0
 26  8  1  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 29 28  1  0     0  0
 18 27  2  0     0  0
 22 21  2  0     0  0
  3 14  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.38721614328026

><pIC50 value against TTDR00716>
7.38721614328026

$$$$

  SciTegic01161211252D

 26 25  0  0  0  0            999 V2000
    9.9625   -2.9667    0.0000 P   0  0
    8.5375   -2.9667    0.0000 P   0  0
    9.2500   -3.3792    0.0000 O   0  0
   10.7292   -2.9667    0.0000 O   0  0
   10.0125   -3.8667    0.0000 O   0  0
    8.5750   -3.8375    0.0000 O   0  0
    9.9625   -2.1417    0.0000 O   0  0
    8.5375   -2.1417    0.0000 O   0  0
    7.8250   -3.3792    0.0000 O   0  0
    2.8250   -2.9667    0.0000 C   0  0
   -0.0375   -2.9667    0.0000 C   0  0
    5.6792   -2.9667    0.0000 C   0  0
    6.3917   -3.3792    0.0000 C   0  0
    0.6750   -3.3792    0.0000 C   0  0
    3.5375   -3.3792    0.0000 C   0  0
    7.1125   -2.9667    0.0000 C   0  0
    1.3917   -2.9667    0.0000 C   0  0
    4.2500   -2.9667    0.0000 C   0  0
    2.1042   -3.3792    0.0000 C   0  0
    4.9625   -3.3792    0.0000 C   0  0
    5.6792   -2.2792    0.0000 C   0  0
   -0.7500   -3.3792    0.0000 C   0  0
   -0.0375   -2.1417    0.0000 C   0  0
    2.8250   -2.1417    0.0000 C   0  0
    5.0875   -1.9417    0.0000 C   0  0
    4.4875   -2.2792    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  1  2  0
  8  2  2  0
  9  2  1  0
 10 15  2  0
 11 14  2  0
 12 13  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16  9  1  0
 17 19  1  0
 18 20  1  0
 19 10  1  0
 20 12  1  0
 21 12  1  0
 22 11  1  0
 23 11  1  0
 24 10  1  0
 25 21  1  0
 26 25  1  0
M  END

><pIC50 value against TTDC00065>
6.34390179798717

><pIC50 value against TTDR00716>
6.34390179798717

$$$$

          11280715402D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -1.1583   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333    1.3583    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1833   -0.4375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6833    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    0.7583    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7583    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6625   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8625    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625    2.0375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.7750    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 21  1  0     0  0
 21  9  2  0     0  0
 22  8  1  0     0  0
 23 20  1  0     0  0
 24 10  2  0     0  0
 25 12  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
 30 26  1  0     0  0
 31 29  1  0     0  0
 15  5  1  0     0  0
 31 30  2  0     0  0
 19 18  1  0     0  0
 28 24  1  0     0  0
 17 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.09691001300806

><pIC50 value against TTDR00716>
6.09691001300806

$$$$

          11280715202D 1   1.00000     0.00000     0

 44 46  0     1  0            999 V2000
    9.1792   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9000   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6125   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9000   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6125   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7542   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3292   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9000   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -5.6542    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1875   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -6.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0417   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6125   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3292   -7.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9000   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9000   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0417   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6125   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6167   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  5  2  0     0  0
 16  8  2  0     0  0
 17 25  1  0     0  0
 18 11  1  0     0  0
  7 19  1  6     0  0
 20  5  1  0     0  0
  9 21  1  6     0  0
 22 26  1  0     0  0
 23 33  1  0     0  0
 24 35  1  0     0  0
 25  8  1  0     0  0
 26 29  2  0     0  0
 27 28  1  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30  6  1  0     0  0
 31 22  1  0     0  0
 32 30  2  0     0  0
 33 17  1  0     0  0
 34 11  1  0     0  0
 35 21  1  0     0  0
 36 32  1  0     0  0
 37 18  1  0     0  0
 38 19  1  0     0  0
 39 24  1  0     0  0
 40 19  1  0     0  0
 41 31  1  0     0  0
 42 38  1  0     0  0
 43 34  2  0     0  0
 44 43  1  0     0  0
 36 18  2  0     0  0
 44 37  2  0     0  0
 22 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.76955107862173

><pIC50 value against TTDR00716>
7.76955107862173

$$$$

          11280715122D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -7.2875    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6792   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.9125   -7.8542    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  2  2  0     0  0
  7 24  1  0     0  0
  8 18  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
  1 13  1  1     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16 10  1  0     0  0
 17  6  1  0     0  0
 18 29  1  0     0  0
 19 28  1  0     0  0
 20  9  2  0     0  0
 21 11  2  0     0  0
 22 10  2  0     0  0
 23 35  1  0     0  0
 24 36  1  0     0  0
 25 11  1  0     0  0
 26  9  1  0     0  0
 27  4  1  0     0  0
 28 13  1  0     0  0
 29 13  1  0     0  0
 30  5  1  0     0  0
 31 21  1  0     0  0
 32 16  1  0     0  0
 33 15  1  0     0  0
 34 26  1  0     0  0
 35 32  1  0     0  0
 36 32  1  0     0  0
 37 31  1  0     0  0
 26 38  1  1     0  0
  8 19  1  0     0  0
 25 17  1  0     0  0
 31 27  2  0     0  0
 15 12  1  0     0  0
  7 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.2839966563652

><pIC50 value against TTDR00716>
8.2839966563652

$$$$

          11280714452D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    3.1667   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -2.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -3.5750    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7208    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -4.4042    0.0000 O   0  5  0  0  0  0           0  0  0
   -2.3208   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -4.8292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2667   -4.9917    0.0000 Li  0  3  0  0  0  0           0  0  0
    0.5167    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 13  1  0     0  0
  9 12  1  0     0  0
 10 28  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13 10  2  0     0  0
 14  3  2  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19  9  2  0     0  0
 20  7  1  0     0  0
 21 15  1  0     0  0
 22 21  2  0     0  0
 23 18  2  0     0  0
 12 24  1  6     0  0
 25 33  1  0     0  0
 26 34  1  0     0  0
 28 25  1  0     0  0
 29  7  2  0     0  0
 30 23  1  0     0  0
 31 11  2  0     0  0
 32 31  1  0     0  0
 33 21  1  0     0  0
 34 24  1  0     0  0
 35 20  1  0     0  0
 36 20  2  0     0  0
 37 32  2  0     0  0
 38 26  1  0     0  0
 39 30  1  0     0  0
 40 29  1  0     0  0
 41 40  2  0     0  0
 14 22  1  0     0  0
 41 36  1  0     0  0
  4  8  2  0     0  0
 37 23  1  0     0  0
M  CHG  2  17  -1  27   1
M  END

><pIC50 value against TTDC00065>
7.92081875395237

><pIC50 value against TTDR00716>
7.92081875395237

$$$$

          11280715272D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
    1.0500   -2.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7000   -2.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4042   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.4042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7250   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -3.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7250   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1250   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -0.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3500   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2458   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -3.2667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.8958   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -2.1542    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 14  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8 12  1  0     0  0
  9 13  2  0     0  0
  6 10  1  1     0  0
 11  7  1  0     0  0
  2 12  1  1     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17  3  1  0     0  0
 18 19  2  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21  4  1  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
 24 17  2  0     0  0
  6  4  1  0     0  0
 23 21  2  0     0  0
  9 18  1  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.22184874961636

><pIC50 value against TTDR00716>
5.22184874961636

$$$$

          11280715352D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    4.0292    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -1.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2792   -0.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6417   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375    1.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -0.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -5.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3042    1.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -2.6042    0.0000 F   0  0  0  0  0  0           0  0  0
    8.8417   -1.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0292   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 11  1  0     0  0
  6 17  1  0     0  0
  7 16  1  0     0  0
  8  1  1  0     0  0
  9 20  1  0     0  0
 10  9  1  0     0  0
 11 25  1  0     0  0
 12  8  1  0     0  0
 13  3  1  0     0  0
 14 18  3  0     0  0
 15 19  3  0     0  0
 16  1  2  0     0  0
 17 10  2  0     0  0
 18 28  1  0     0  0
 19 32  1  0     0  0
 20 23  1  0     0  0
 21  8  1  0     0  0
 22  9  2  0     0  0
 23 12  1  0     0  0
 24 10  1  0     0  0
 25 24  2  0     0  0
 26  2  1  0     0  0
 27  2  1  0     0  0
 28 33  2  0     0  0
 29 20  2  0     0  0
 30 21  1  0     0  0
 31 21  2  0     0  0
 32 35  2  0     0  0
 33 29  1  0     0  0
 34 30  2  0     0  0
 35 31  1  0     0  0
 36  3  1  0     0  0
  7 13  2  0     0  0
 34 32  1  0     0  0
 22 28  1  0     0  0
 11  6  2  0     0  0
  2  5  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.04095860767891

><pIC50 value against TTDR00716>
8.04095860767891

$$$$

          11280715352D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    4.3250   -1.0417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2542   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2250   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4250   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    2.8042   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -4.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -2.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.5167   -4.7000    0.0000 O   0  5  0  0  0  0           0  0  0
    5.7917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.0250    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.6792   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -0.2375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8042   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.5042    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.0917   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7 22  1  0     0  0
  8  3  1  0     0  0
  9  3  2  0     0  0
 10 24  2  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
 13 11  3  0     0  0
 14  8  2  0     0  0
 15  2  2  0     0  0
  1 16  1  1     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19 18  2  0     0  0
 20  9  1  0     0  0
 21 28  1  0     0  0
 22 29  1  0     0  0
 23 12  1  0     0  0
 24 26  1  0     0  0
 25 12  1  0     0  0
 26 31  1  0     0  0
 27  6  2  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30  8  1  0     0  0
 31 15  1  0     0  0
 32 23  2  0     0  0
 33 19  1  0     0  0
 34 36  2  0     0  0
 35 32  1  0     0  0
 36 37  1  0     0  0
 37 26  2  0     0  0
 21  7  1  0     0  0
 25 20  1  0     0  0
 32 27  1  0     0  0
 19 14  1  0     0  0
 10 34  1  0     0  0
M  CHG  2  10   1  17  -1
M  END

><pIC50 value against TTDC00065>
8.76955107862173

><pIC50 value against TTDR00716>
8.76955107862173

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    1.9917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5542   -3.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2417   -3.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1000   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7125   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -7.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  3  1  0     0  0
  9 15  1  0     0  0
 10 19  2  0     0  0
 11 22  1  0     0  0
 12 16  3  0     0  0
 13  5  1  0     0  0
 14  1  2  0     0  0
 15  8  2  0     0  0
 16 11  1  0     0  0
 17  9  1  0     0  0
 18  2  2  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21  8  1  0     0  0
 22 21  2  0     0  0
 23  3  1  0     0  0
  4 24  1  1     0  0
 25  4  1  0     0  0
  3 26  1  6     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  6  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 20  2  0     0  0
 33 24  1  0     0  0
 34 25  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
  7 13  2  0     0  0
 11  9  2  0     0  0
 30 10  1  0     0  0
 35 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.33724216831843

><pIC50 value against TTDR00716>
9.33724216831843

$$$$

          11280714452D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    3.8292    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -0.8750    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1167   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9750    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9792   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -2.9417    0.0000 S   0  0  0  0  0  0           0  0  0
    0.2625    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  3  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  5  2  0     0  0
 12  6  2  0     0  0
 13 23  2  0     0  0
 14 19  1  0     0  0
 15  9  1  0     0  0
 16 15  2  0     0  0
 17  6  1  0     0  0
  7 18  1  6     0  0
 19 15  1  0     0  0
 20 25  1  0     0  0
 21 14  1  0     0  0
 22  5  1  0     0  0
 23 21  1  0     0  0
 24 31  2  0     0  0
 25 18  1  0     0  0
 26 11  1  0     0  0
 27 11  1  0     0  0
 28 20  1  0     0  0
 29 21  2  0     0  0
 30 22  2  0     0  0
 31 29  1  0     0  0
 32 30  1  0     0  0
  8 16  1  0     0  0
 32 27  2  0     0  0
 24 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.39794000867204

><pIC50 value against TTDR00716>
9.39794000867204

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.5375   -2.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6500   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0792   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0875   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4417   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -3.3542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3375   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 14  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  7  9  3  0     0  0
  8  4  2  0     0  0
  9 21  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14 16  1  0     0  0
 15  3  2  0     0  0
 20 16  1  1     0  0
 17 13  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 11  1  0     0  0
 21 28  2  0     0  0
 22 12  1  0     0  0
 23 25  1  0     0  0
 24 18  1  0     0  0
 25 19  2  0     0  0
 26 23  1  0     0  0
 27 29  2  0     0  0
 28 30  1  0     0  0
 29 22  1  0     0  0
 30 22  2  0     0  0
 20 17  1  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 27 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.15490195998574

><pIC50 value against TTDR00716>
7.15490195998574

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    3.1000    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -0.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    1.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8125   -0.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2417   -2.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8167   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7917    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -5.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3917    1.7583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0167    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5 12  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10 13  3  0     0  0
 11 14  3  0     0  0
 12  1  2  0     0  0
 13 20  1  0     0  0
 14 24  1  0     0  0
 15 19  1  0     0  0
 16  6  1  0     0  0
 17  2  2  0     0  0
 18  4  2  0     0  0
 19  8  1  0     0  0
 20 26  2  0     0  0
 21 15  2  0     0  0
 22 16  1  0     0  0
 23 16  2  0     0  0
 24 27  2  0     0  0
 25  7  1  0     0  0
 26 21  1  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29  3  1  0     0  0
 30 25  2  0     0  0
 31 25  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  5  9  2  0     0  0
 28 24  1  0     0  0
 18 20  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.92081875395237

><pIC50 value against TTDR00716>
7.92081875395237

$$$$

          11280715312D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    6.6417   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8625   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6042   -6.0792    0.0000 N   0  3  0  0  0  0           0  0  0
    5.8417   -4.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7542   -5.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7125   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -5.7042    0.0000 O   0  5  0  0  0  0           0  0  0
    8.2375   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -7.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0167   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -1.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6125   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -2.5042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8375   -2.2167    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.1792   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6 27  2  0     0  0
  7  2  1  0     0  0
  8 20  1  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15 24  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 19  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21  7  1  0     0  0
 22 11  2  0     0  0
 23  9  2  0     0  0
 24 12  2  0     0  0
 25  5  1  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28 10  1  0     0  0
 29 22  1  0     0  0
 30 16  1  0     0  0
 31 15  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
 10 15  2  0     0  0
 11 17  1  0     0  0
  8 18  1  0     0  0
 29 25  2  0     0  0
  6 26  1  0     0  0
M  CHG  2   6   1  14  -1
M  END

><pIC50 value against TTDC00065>
7.06550154875643

><pIC50 value against TTDR00716>
7.06550154875643

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    2.8542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -4.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125    0.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9917   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11 14  1  0     0  0
 12 15  1  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17  7  2  0     0  0
 18 10  1  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21  8  2  0     0  0
 22  7  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
 26  9  1  0     0  0
 27 10  2  0     0  0
 28 24  2  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 29  2  0     0  0
 32 28  1  0     0  0
 33 31  1  0     0  0
 11  4  1  0     0  0
 16 18  1  0     0  0
 26 30  2  0     0  0
 20 13  2  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.01772876696043

><pIC50 value against TTDR00716>
5.01772876696043

$$$$

          11280714492D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   -1.4250    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.6958    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7125   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    0.7750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0125   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250    2.1083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0125   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    2.7583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7333   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4125   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  3  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7 11  1  0     0  0
  8  6  2  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12 16  3  0     0  0
 13 19  2  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16 25  1  0     0  0
 17 13  1  0     0  0
 18  9  2  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 17  2  0     0  0
 22 15  1  0     0  0
 23 15  2  0     0  0
 24  2  1  0     0  0
 25 27  2  0     0  0
 26 18  1  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29  5  1  0     0  0
 30  9  1  0     0  0
 31 26  1  0     0  0
 32 30  2  0     0  0
 33 17  1  0     0  0
 34 32  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 37 36  1  0     0  0
 38 37  1  0     0  0
  7 10  2  0     0  0
 25 28  1  0     0  0
  8 13  1  0     0  0
 34 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
10

><pIC50 value against TTDR00716>
10

$$$$

          11280715162D 1   1.00000     0.00000     0

 65 69  0     1  0            999 V2000
    6.2417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9542   -1.6042    0.0000 N   0  0  3  0  0  0           0  0  0
   10.5167   -2.0042    0.0000 C   0  0  2  0  0  0           0  0  0
   10.8917   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9875   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3917   -2.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7125    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8042   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7125   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5750    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8042   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250   -3.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0750   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0792   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2250   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    0.9958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5250    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9750   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625    1.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7625   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7500   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 25  1  6     0  0
  7  6  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 12  2  0     0  0
 12 15  1  0     0  0
  2 13  1  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18  7  1  0     0  0
 19 17  1  0     0  0
 20 21  2  0     0  0
 21 19  1  0     0  0
 22 16  1  0     0  0
 23 38  2  0     0  0
 24  1  2  0     0  0
 25 22  1  0     0  0
 26  3  2  0     0  0
 10 27  1  1     0  0
  9 28  1  6     0  0
 29 20  1  0     0  0
 30  8  2  0     0  0
 31 15  2  0     0  0
 32 16  2  0     0  0
 33 14  1  0     0  0
 34 29  1  0     0  0
 35 18  2  0     0  0
 36 34  1  0     0  0
 37 19  2  0     0  0
 38 31  1  0     0  0
 39 36  2  0     0  0
 40 12  1  0     0  0
 41 11  1  0     0  0
 42 27  1  0     0  0
 43 50  2  0     0  0
 44 28  1  0     0  0
 45  4  1  0     0  0
 46  5  1  0     0  0
 47 23  1  0     0  0
 48 42  1  0     0  0
 49 42  2  0     0  0
 50 49  1  0     0  0
 51 48  2  0     0  0
 52 43  1  0     0  0
 53 39  1  0     0  0
 54 29  2  0     0  0
 55 34  2  0     0  0
 56 44  1  0     0  0
 57 44  2  0     0  0
 58 47  1  0     0  0
 59 53  1  0     0  0
 60 59  1  0     0  0
 61 54  1  0     0  0
 62 61  2  0     0  0
 63 56  2  0     0  0
 64 57  1  0     0  0
 65 64  2  0     0  0
 11 23  1  0     0  0
 63 65  1  0     0  0
 51 43  1  0     0  0
 33 18  1  0     0  0
 62 55  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7

><pIC50 value against TTDR00716>
7

$$$$

          11280714512D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    0.0292    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500    0.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4667    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.6208    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3875    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708    2.6833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1792    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958    2.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6750    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2833    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5500   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000    4.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9 22  1  0     0  0
 10 17  1  0     0  0
 11  4  1  0     0  0
 12  7  2  0     0  0
 13 16  3  0     0  0
 14  8  1  0     0  0
 15 18  3  0     0  0
 16  9  1  0     0  0
 17  5  2  0     0  0
 18 25  1  0     0  0
 19  4  1  0     0  0
 20  2  1  0     0  0
 21  1  2  0     0  0
 22 20  1  0     0  0
 23 19  1  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
 26 23  2  0     0  0
 27  7  1  0     0  0
 28  8  1  0     0  0
 29 12  1  0     0  0
 30 27  2  0     0  0
 31 32  2  0     0  0
 32 23  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 24  1  0     0  0
 36 29  2  0     0  0
 37 36  1  0     0  0
  3  9  2  0     0  0
 14 10  2  0     0  0
 25 34  2  0     0  0
 24 33  2  0     0  0
 37 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.22914798835786

><pIC50 value against TTDR00716>
7.22914798835786

$$$$

          11280715492D 1   1.00000     0.00000     0

 44 49  0     0  0            999 V2000
   11.3050    2.1222    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1261    2.1096    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6965    0.3093    0.0000 C   0  0  3  0  0  0           0  0  0
   12.6321    1.4591    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4443    0.6554    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0456    0.0929    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8351    0.3329    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0197    1.1406    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4169    1.6996    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9555    0.6745    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7850    1.4828    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0011    1.7379    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3871    1.1854    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5621    0.3748    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3458    0.1235    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6020    1.4393    0.0000 Br  0  0  0  0  0  0           0  0  0
   14.8082    1.3837    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.6865   -0.5157    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9655   -0.9205    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9536   -1.7419    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6612   -2.1669    0.0000 N   0  0  3  0  0  0           0  0  0
   12.3825   -1.7644    0.0000 C   0  0  3  0  0  0           0  0  0
   12.3963   -0.9367    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0905   -2.1879    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6480   -2.9919    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9270   -3.3929    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3559   -3.4157    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2192   -2.9691    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4981   -3.3701    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7941   -2.9438    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0737   -3.3442    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0601   -4.1700    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7729   -4.5938    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4905   -4.1910    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8114   -1.7866    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5195   -2.2102    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8243   -0.9616    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2403   -1.8089    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9483   -2.2324    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9317   -3.0554    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6390   -3.4789    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3608   -3.0775    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3710   -2.2482    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6633   -1.8284    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  5  2  0     0  0
 21 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  1 11  1  0     0  0
 25 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  5  6  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  2  0     0  0
 15 10  1  0     0  0
 32 33  1  0     0  0
  6  7  2  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 13 16  1  0     0  0
 24 35  1  0     0  0
  5  3  1  0     0  0
 35 36  1  0     0  0
  8 17  1  0     0  0
 35 37  2  0     0  0
  7  8  1  0     0  0
 36 38  1  0     0  0
  3 18  1  0     0  0
 38 39  1  0     0  0
 18 19  1  0     0  0
 39 40  2  0     0  0
 10  3  1  0     0  0
 40 41  1  0     0  0
  8  9  2  0     0  0
 41 42  2  0     0  0
  9  4  1  0     0  0
 42 43  1  0     0  0
  1  2  1  0     0  0
 43 44  2  0     0  0
 44 39  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.01772876696043

><pIC50 value against TTDR00716>
6.01772876696043

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    1.9917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2417   -3.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1000   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542   -3.1792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7125   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -7.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7042   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -3.5875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 14  1  0     0  0
  7 11  1  0     0  0
  8  3  1  0     0  0
  9 15  1  0     0  0
 10 22  1  0     0  0
 11 19  2  0     0  0
 12 16  3  0     0  0
 13  4  1  0     0  0
 14  1  2  0     0  0
 15  8  2  0     0  0
 16 10  1  0     0  0
 17  9  1  0     0  0
 18  2  2  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21  8  1  0     0  0
 22 21  2  0     0  0
 23  3  1  0     0  0
  3 24  1  6     0  0
 25  4  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28 30  2  0     0  0
 29  7  1  0     0  0
 30 31  1  0     0  0
 31 20  2  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
  7 34  1  1     0  0
  6 13  2  0     0  0
 10  9  2  0     0  0
 28 11  1  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.95860731484177

><pIC50 value against TTDR00716>
7.95860731484177

$$$$

          11280715282D 1   1.00000     0.00000     0

 43 44  0     0  0            999 V2000
   10.4542   -1.8667    0.0000 S   0  0  3  0  0  0           0  0  0
   11.1250   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6417   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6500   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4792   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8792   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8125   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1667   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8417   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6875   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1667   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 10  1  0     0  0
  9  3  2  0     0  0
 10 12  1  0     0  0
 11 17  1  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16 11  2  0     0  0
 17 18  1  0     0  0
 18 13  1  0     0  0
 19  4  1  0     0  0
 20  3  1  0     0  0
 21 19  2  0     0  0
 22 20  2  0     0  0
 23  5  1  0     0  0
 24 11  1  0     0  0
 25 22  1  0     0  0
 26 21  1  0     0  0
 27 15  1  0     0  0
 28 24  1  0     0  0
 29 30  1  0     0  0
 30 40  1  0     0  0
 31 32  1  0     0  0
 32 28  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 41  1  0     0  0
 39 33  1  0     0  0
 40 39  1  0     0  0
 41 42  1  0     0  0
 42 31  1  0     0  0
 43 29  1  0     0  0
 25 12  2  0     0  0
 26 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.60205999132796

><pIC50 value against TTDR00716>
5.60205999132796

$$$$

          11280715502D 1   1.00000     0.00000     0

 35 35  0     1  0            999 V2000
   -4.5667  -26.4167    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.5708  -25.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2790  -26.8328    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2874  -25.1828    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.8501  -26.8256    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8460  -27.6505    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1377  -26.4094    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4212  -26.8183    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7088  -26.4022    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4170  -27.6433    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.1294  -28.0594    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7005  -28.0522    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7130  -25.5772    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9923  -26.8111    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2799  -26.3950    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4366  -26.8039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1490  -26.3878    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4408  -27.6289    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2841  -25.5700    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750  -24.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6558  -24.1716    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2459  -23.5811    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0541  -23.7972    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2688  -24.6093    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6771  -25.1963    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6382  -23.2147    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1415  -23.9596    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8656  -26.7967    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5780  -26.3806    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2945  -26.7895    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5738  -25.5556    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8697  -27.6217    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1574  -28.0378    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1615  -28.8628    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4491  -29.2789    0.0000 C   0  0  0  0  0  0           0  0  0
 16 18  2  0     0  0
  1  5  1  0     0  0
 15 19  1  0     0  0
  8 10  1  6     0  0
 19 20  1  0     0  0
  1  3  1  0     0  0
 20 21  2  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 10 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  1     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  9 13  2  0     0  0
 23 26  1  0     0  0
  5  7  1  0     0  0
 21 27  1  0     0  0
  9 14  1  0     0  0
 17 28  1  0     0  0
  2  4  1  0     0  0
 28 29  1  0     0  0
 15 14  1  1     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 29 31  2  0     0  0
 15 16  1  0     0  0
 28 32  1  6     0  0
 32 33  1  0     0  0
 16 17  1  0     0  0
 33 34  1  0     0  0
  8  9  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.36653154442041

><pIC50 value against TTDR00716>
5.36653154442041

$$$$

          11280714492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -2.3583    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    0.8000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6458   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208    0.8833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2208    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583    2.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9333    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    3.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    2.8708    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4500    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333    3.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2875    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    4.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    4.5167    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 10  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  3  0     0  0
  9 14  1  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13 15  3  0     0  0
 14  1  2  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18 17  1  0     0  0
 19  8  1  0     0  0
 20 11  1  0     0  0
 21  2  1  0     0  0
 22  6  1  0     0  0
 23 28  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26  5  1  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 11  1  0     0  0
 30 22  2  0     0  0
 31 30  1  0     0  0
 32 20  1  0     0  0
 33 23  1  0     0  0
 34 29  2  0     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
  9 12  2  0     0  0
 16  4  1  0     0  0
 27 23  2  0     0  0
 20 31  2  0     0  0
 36 32  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.15490195998574

><pIC50 value against TTDR00716>
9.15490195998574

$$$$

          11280714452D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    8.2792   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -3.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9667   -7.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -7.8125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3917   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -7.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4667   -8.6417    0.0000 O   0  5  0  0  0  0           0  0  0
   10.6042   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5792   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0792   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -4.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5167   -9.0667    0.0000 S   0  0  0  0  0  0           0  0  0
   11.7542   -9.6417    0.0000 Li  0  3  0  0  0  0           0  0  0
    5.6292   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -8.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10 32  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 15  1  0     0  0
 23 22  2  0     0  0
 24 28  2  0     0  0
 11 25  1  6     0  0
 26 34  1  0     0  0
 27 20  2  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30 35  1  0     0  0
 32 26  1  0     0  0
 33  7  2  0     0  0
 34 22  1  0     0  0
 35 25  1  0     0  0
 36 19  1  0     0  0
 37 19  2  0     0  0
 38 30  1  0     0  0
 39 33  1  0     0  0
 40 39  2  0     0  0
 23 13  1  0     0  0
 40 37  1  0     0  0
  4  8  2  0     0  0
 27 24  1  0     0  0
M  CHG  2  17  -1  31   1
M  END

><pIC50 value against TTDC00065>
8.82390874094432

><pIC50 value against TTDR00716>
8.82390874094432

$$$$

          11280714502D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    5.9625   -2.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7167   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -2.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7250   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -2.1250    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6917   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1000   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6917   -4.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -2.7792    0.0000 S   0  0  0  0  0  0           0  0  0
    7.8500   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -0.8167    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 10  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  2  2  0     0  0
 12  5  1  0     0  0
 13  8  1  0     0  0
 13 14  1  1     0  0
 15 19  1  0     0  0
 16  3  1  0     0  0
 17  5  1  0     0  0
 18 16  2  0     0  0
 19 13  1  0     0  0
  7 20  1  1     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 20  1  0     0  0
  7  4  1  0     0  0
 12 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.16749108729376

><pIC50 value against TTDR00716>
7.16749108729376

$$$$

          11280715492D 1   1.00000     0.00000     0

 41 46  0     0  0            999 V2000
   14.8418   -0.1610    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8406   -0.9908    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5556   -1.4109    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2728   -0.9970    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2741   -0.1641    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5577    0.2478    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8443    2.3233    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8431    1.4965    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5552    1.0840    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5533    2.7356    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2707    2.3273    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2718    1.5007    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9869    1.0902    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7015    1.5050    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6965    2.3347    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9808    2.7416    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9302   -0.0696    0.0000 N   0  0  3  0  0  0           0  0  0
   12.6888    0.2619    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6065    1.0862    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7966    1.2616    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3765    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4055   -0.1538    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1252    0.2546    0.0000 N   0  0  3  0  0  0           0  0  0
   14.1292    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4134    1.5034    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7559   -0.8751    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9711   -1.1269    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625   -0.5702    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5785   -0.8215    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4036   -1.6278    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0189   -2.1824    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8007   -1.9282    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6179   -1.8846    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8334   -2.1373    0.0000 N   0  0  0  0  0  0           0  0  0
   16.9862   -1.4096    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9854   -2.2338    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2727   -2.6426    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2717   -3.4659    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9855   -3.8794    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7021   -3.4636    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6996   -2.6416    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 19 20  1  0     0  0
 21 17  1  0     0  0
 10  7  1  0     0  0
 18 22  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23  1  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 24  8  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 17 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  2  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  3  4  2  0     0  0
 29 30  2  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  7  8  2  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 33 34  3  0     0  0
 30 33  1  0     0  0
 20 21  2  0     0  0
  4 35  1  0     0  0
 35 36  1  0     0  0
  8  9  1  0     0  0
 36 37  2  0     0  0
 18 19  2  0     0  0
 37 38  1  0     0  0
  9 12  2  0     0  0
 38 39  2  0     0  0
  4  5  1  0     0  0
 39 40  1  0     0  0
 11 10  2  0     0  0
 40 41  2  0     0  0
 41 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.35654732351381

><pIC50 value against TTDR00716>
7.35654732351381

$$$$

          11280715102D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    0.3542   -1.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7542   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2542   -3.4750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2375   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -0.5917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5875   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4250   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -0.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4417   -4.5292    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  6  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17 18  1  0     0  0
 18  4  1  0     0  0
 19  7  2  0     0  0
 20 27  1  0     0  0
 21 22  1  0     0  0
 22 10  2  0     0  0
 23 21  1  0     0  0
 24 14  1  0     0  0
 25  9  1  0     0  0
 26 29  1  0     0  0
 27 30  1  0     0  0
 28 12  2  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 31 28  1  0     0  0
 13  8  1  0     0  0
  5 15  1  0     0  0
 31 25  2  0     0  0
 11 21  2  0     0  0
 20 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.95860731484178

><pIC50 value against TTDR00716>
5.95860731484178

$$$$

          11280715202D 1   1.00000     0.00000     0

 46 48  0     1  0            999 V2000
    0.2625   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    9.5417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2542   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6875   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1125   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -6.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542   -7.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4000   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6875   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.6542    0.0000 S   0  0  0  0  0  0           0  0  0
    9.5417   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -6.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4000   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2625   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -7.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4000   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  3 16  1  0     0  0
  4  2  1  0     0  0
  5 10  1  0     0  0
  6 11  1  0     0  0
  7 12  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10 33  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  7  2  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  9  1  0     0  0
 17  3  1  0     0  0
 18  2  2  0     0  0
 19  6  2  0     0  0
 20 10  2  0     0  0
 21  8  1  0     0  0
 22  8  2  0     0  0
 23 35  1  0     0  0
 24 13  1  0     0  0
  9 25  1  6     0  0
 26  6  1  0     0  0
 27  1  1  0     0  0
 11 28  1  6     0  0
 29 22  1  0     0  0
 30 21  2  0     0  0
 31 29  2  0     0  0
 32 38  1  0     0  0
 33 23  1  0     0  0
 34  7  1  0     0  0
 35 31  1  0     0  0
 36 34  2  0     0  0
 37 13  1  0     0  0
 38 28  1  0     0  0
 39 36  1  0     0  0
 40 24  1  0     0  0
 41 25  1  0     0  0
 42 32  1  0     0  0
 43 25  1  0     0  0
 44 41  1  0     0  0
 45 37  2  0     0  0
 46 45  1  0     0  0
 31 30  1  0     0  0
 24 39  2  0     0  0
 46 40  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.79588001734407

><pIC50 value against TTDR00716>
7.79588001734407

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    6.8792    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -0.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5750    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250    0.0708    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542    1.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6792    1.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  7 14  1  0     0  0
  8  2  1  0     0  0
  9  7  2  0     0  0
 10 12  3  0     0  0
 11  4  1  0     0  0
 12  9  1  0     0  0
 13  3  2  0     0  0
 14 20  1  0     0  0
 15 19  1  0     0  0
 16  1  2  0     0  0
 17  7  1  0     0  0
 18  8  2  0     0  0
 19 17  2  0     0  0
 20 18  1  0     0  0
 21  9  1  0     0  0
 22 19  1  0     0  0
 23  2  1  0     0  0
 24  2  1  0     0  0
 25  4  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28  8  1  0     0  0
 29 28  2  0     0  0
 30 29  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 27  1  0     0  0
 32 33  1  0     0  0
 20 30  2  0     0  0
 21 22  2  0     0  0
  6 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.22184874961636

><pIC50 value against TTDR00716>
9.22184874961636

$$$$

          11280715262D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    4.5667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.5917    0.0000 N   0  3  0  0  0  0           0  0  0
    4.0542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -3.2500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.3167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.9167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -0.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6417   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 13  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11  3  2  0     0  0
 12  6  1  0     0  0
 13 18  1  0     0  0
 14 17  1  0     0  0
 15  8  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20 30  1  0     0  0
 21 11  1  0     0  0
 22 24  1  0     0  0
 23  2  2  0     0  0
 24  9  2  0     0  0
 25 12  1  0     0  0
 26 22  1  0     0  0
 27 28  2  0     0  0
 28 11  1  0     0  0
 29 31  1  0     0  0
 30 32  2  0     0  0
 31 25  2  0     0  0
 32 25  1  0     0  0
  5 14  1  0     0  0
 21 19  1  0     0  0
 15 22  2  0     0  0
 23 27  1  0     0  0
 20 29  2  0     0  0
M  CHG  2   2   1  10  -1
M  END

><pIC50 value against TTDC00065>
5.67778070526608

><pIC50 value against TTDR00716>
5.67778070526608

$$$$

          11280715132D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.7292   -3.4167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4417   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -3.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2917   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4333   -0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3125   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9375   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5125   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2583   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6  3  2  0     0  0
  7 19  1  0     0  0
  8 18  1  0     0  0
  9 21  1  0     0  0
 10 20  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16 15  2  0     0  0
 17 14  2  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20  8  2  0     0  0
 21  7  2  0     0  0
 22  4  2  0     0  0
 23  2  1  0     0  0
 24  3  1  0     0  0
 25  4  1  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 28 24  2  0     0  0
 29 27  1  0     0  0
 30 22  1  0     0  0
 31 25  2  0     0  0
 32 31  1  0     0  0
 11 26  2  0     0  0
 22 29  1  0     0  0
 32 30  2  0     0  0
  9 17  1  0     0  0
 10 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.88605664769316

><pIC50 value against TTDR00716>
6.88605664769316

$$$$

          11280715262D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    4.8417    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125    1.6583    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4167    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    1.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9917    0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1875    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2625    2.4958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792    0.4083    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2875   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7458    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125    2.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4167   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 15  1  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 19  1  0     0  0
 12 10  1  0     0  0
 13  7  1  0     0  0
 14  8  3  0     0  0
 15 12  1  0     0  0
 16 18  3  0     0  0
 17 13  2  0     0  0
 18 25  1  0     0  0
 19  7  2  0     0  0
 20  5  2  0     0  0
 21 15  1  0     0  0
 22  9  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 28  1  0     0  0
 26  2  1  0     0  0
 27 22  2  0     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 30 27  1  0     0  0
 31  9  2  0     0  0
 32 31  1  0     0  0
 33 32  2  0     0  0
  3  2  1  0     0  0
 33 27  1  0     0  0
 29 25  2  0     0  0
 17 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.14874165128093

><pIC50 value against TTDR00716>
7.14874165128093

$$$$

          11280714502D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -2.7875    4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    4.1292    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0750    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458    4.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.6875    5.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3750    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000    4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833    5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    6.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1000   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7625    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542    2.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3750    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375    4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    3.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667    5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750    4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208    3.4083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  3  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7 14  1  0     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11 18  3  0     0  0
 12 17  3  0     0  0
 13 15  1  0     0  0
 14  4  1  0     0  0
 15  8  2  0     0  0
 16  2  1  0     0  0
 17 26  1  0     0  0
 18 31  1  0     0  0
 19 25  1  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
 22  7  2  0     0  0
 23 20  1  0     0  0
 24  8  1  0     0  0
 25 24  2  0     0  0
 26 32  2  0     0  0
 27 14  2  0     0  0
 28 16  1  0     0  0
 29 16  2  0     0  0
 30  2  1  0     0  0
 31 33  2  0     0  0
 32 27  1  0     0  0
 33 29  1  0     0  0
 34 28  2  0     0  0
 35  5  1  0     0  0
  6  9  2  0     0  0
 31 34  1  0     0  0
 22 26  1  0     0  0
 19 13  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.16749108729376

><pIC50 value against TTDR00716>
9.16749108729376

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -0.8625    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8583    3.1333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458    1.8250    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1458    0.9958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1958    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    3.9083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8583   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0375    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    1.0083    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9917    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 12  3  0     0  0
  8 11  3  0     0  0
  9  1  2  0     0  0
 10 14  2  0     0  0
 11 18  1  0     0  0
 12 23  1  0     0  0
 13  4  1  0     0  0
 14 15  1  0     0  0
 15  5  1  0     0  0
 16 10  1  0     0  0
 17 10  1  0     0  0
 18 25  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 26  1  0     0  0
 24 17  1  0     0  0
 25 21  2  0     0  0
 26 20  2  0     0  0
 27 19  1  0     0  0
 28  2  1  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
  6  3  2  0     0  0
 23 27  2  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.02227639471115

><pIC50 value against TTDR00716>
9.02227639471115

$$$$

  CDK    9/16/09,9:20

 46 49  0  0  0  0  0  0  0  0999 V2000
   17.2661  -18.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2167  -16.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4208  -18.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4208  -19.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1329  -20.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1329  -18.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8449  -18.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8414  -19.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501  -20.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2669  -19.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5571  -18.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2705  -18.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2875  -17.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5625  -17.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0008  -17.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9874  -18.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7693  -18.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7911  -17.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9958  -16.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0587  -16.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8684  -16.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5167  -16.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4104  -17.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7620  -17.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8375  -18.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333  -20.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125  -20.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5375  -20.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7070  -20.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5833  -17.1958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4825  -16.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7052  -18.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919  -18.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762  -18.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9943  -19.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2738  -17.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2667  -16.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988  -17.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4488  -17.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487  -16.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5394  -15.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8357  -16.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1958  -19.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3417  -18.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1593  -18.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3712  -17.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 22  1  6  0  0  0 
  5  8  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23  2  1  0  0  0  0 
  7  6  1  0  0  0  0 
  2 24  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7 25  1  1  0  0  0 
  8 26  1  6  0  0  0 
 11 14  1  0  0  0  0 
  5 27  1  0  0  0  0 
 12 16  1  0  0  0  0 
  5 28  1  0  0  0  0 
 15 13  1  0  0  0  0 
  4 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 18 30  1  6  0  0  0 
 15 16  1  0  0  0  0 
  2 31  1  0  0  0  0 
  3  4  1  0  0  0  0 
  3 32  1  6  0  0  0 
  3  6  1  0  0  0  0 
 32 33  1  0  0  0  0 
  4  5  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7 11  1  0  0  0  0 
 33 35  2  0  0  0  0 
 16 17  1  0  0  0  0 
 34 36  1  0  0  0  0 
 17  1  1  0  0  0  0 
 36 37  1  0  0  0  0 
  1 18  1  0  0  0  0 
 36 38  1  0  0  0  0 
 18 15  1  0  0  0  0 
 36 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 37 40  1  0  0  0  0 
 15 19  1  1  0  0  0 
  9 10  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
 18 20  1  0  0  0  0 
 16 43  1  6  0  0  0 
 10 12  1  0  0  0  0 
 24 44  1  0  0  0  0 
 20 21  1  0  0  0  0 
 24 45  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 46  1  0  0  0  0 
M  END

><pIC50 value against TTDC00065>
6.45593195564972

><pIC50 value against TTDR00716>
6.45593195564972

$$$$

          11280715272D 1   1.00000     0.00000     0

 46 45  0     1  0            999 V2000
    7.1542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3000   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -2.0792    0.0000 C   0  0  1  0  0  0           0  0  0
   10.0125   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.4875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7292   -2.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4417   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7250   -2.5042    0.0000 C   0  0  2  0  0  0           0  0  0
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   11.4417   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.0292   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4292   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1417   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
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  5  8  1  0     0  0
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  7  2  1  0     0  0
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  9  1  1  0     0  0
 10  9  1  0     0  0
 11 12  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14  1  2  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  8  2  0     0  0
 18 11  2  0     0  0
 19 23  2  0     0  0
 20 24  2  0     0  0
 21 22  2  0     0  0
 22 33  1  0     0  0
 23 32  1  0     0  0
 24 31  1  0     0  0
  6 25  1  1     0  0
  9 26  1  6     0  0
 27 11  1  0     0  0
 12 28  1  6     0  0
 29 13  1  0     0  0
 30 37  1  0     0  0
 31 34  1  0     0  0
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 33 35  1  0     0  0
 34 13  1  0     0  0
 35 19  1  0     0  0
 36 20  1  0     0  0
 37 28  1  0     0  0
 38 21  1  0     0  0
 39 21  1  0     0  0
 40 20  1  0     0  0
 41 19  1  0     0  0
 42 30  1  0     0  0
 43 26  1  0     0  0
 44 25  1  0     0  0
 45 26  1  0     0  0
 46 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.2518119729938

><pIC50 value against TTDR00716>
5.2518119729938

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    6.2417   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -3.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2417   -5.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8625   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -6.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3042   -4.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7750   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -3.1250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4792   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  7  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  8  1  0     0  0
 18  5  1  0     0  0
 19  8  1  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22  9  2  0     0  0
 23 21  1  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26 10  2  0     0  0
 27 12  1  0     0  0
 28 18  2  0     0  0
 29 18  1  0     0  0
 30 27  2  0     0  0
 31 28  1  0     0  0
 32 29  2  0     0  0
 33 32  1  0     0  0
  6 15  1  0     0  0
 31 33  2  0     0  0
 20 19  1  0     0  0
 30 26  1  0     0  0
 17 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.48148606012211

><pIC50 value against TTDR00716>
5.48148606012211

$$$$

          11280715232D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
   -0.4458   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3250   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0708   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0917   -0.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8125   -0.3292    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1375    1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875    1.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9458    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -0.3292    0.0000 C   0  0  2  0  0  0           0  0  0
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   -1.5708    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.0708   -1.5875    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5375   -0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6875   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -2.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3375   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 17  1  0     0  0
 10 15  1  0     0  0
 11 13  1  0     0  0
 12 11  1  0     0  0
 14 13  1  1     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 12  2  0     0  0
 17 11  2  0     0  0
 18  1  2  0     0  0
 19  3  2  0     0  0
 20  4  2  0     0  0
  8 21  1  1     0  0
 22 10  2  0     0  0
  6 23  1  6     0  0
 24 14  1  0     0  0
 25 10  1  0     0  0
 15 26  1  6     0  0
 27 21  1  0     0  0
 28 29  1  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 31 23  1  0     0  0
 32 23  1  0     0  0
 33 27  2  0     0  0
 34 27  1  0     0  0
 35 34  2  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
 36 37  2  0     0  0
  9 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.16749108729376

><pIC50 value against TTDR00716>
5.16749108729376

$$$$

  Mrv0541 04051115152D          

 36 40  0  0  0  0            999 V2000
    0.4515   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774   -0.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -0.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    2.7330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    3.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9782    3.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    3.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    3.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571    2.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    1.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    1.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629    1.6456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8454    2.7330    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.6381    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4804    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -3.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2629   -3.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -4.5419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2629   -5.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -4.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -2.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774   -2.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -1.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
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 17  2  1  6  0  0  0
  3  4  1  0  0  0  0
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 36  5  1  0  0  0  0
  9  7  1  0  0  0  0
  8 14  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 20 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 19 14  1  0  0  0  0
 15 16  2  0  0  0  0
 21 16  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 33  1  0  0  0  0
 30 29  1  0  0  0  0
 33 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 34 36  1  0  0  0  0
 36 35  2  0  0  0  0
M  END

><pIC50 value against TTDC00065>
8.72124639904717

><pIC50 value against TTDR00716>
8.72124639904717

$$$$

          11280715352D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -2.5500    0.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0292    1.9208    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8458    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6125    1.9083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6208   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2750    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4333    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
  2 22  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 11  2  0     0  0
  6 14  1  0     0  0
  7 20  2  0     0  0
  8  7  1  0     0  0
  9 21  2  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 26  2  0     0  0
 13 15  3  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16  3  2  0     0  0
 17  6  1  0     0  0
 18  1  1  0     0  0
 19  8  1  0     0  0
 20 25  1  0     0  0
 21 19  1  0     0  0
 22 27  1  0     0  0
 23  4  2  0     0  0
 24 28  2  0     0  0
 25 18  1  0     0  0
 26 30  1  0     0  0
 27  6  1  0     0  0
 28 29  1  0     0  0
 29 19  2  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 31  1  0     0  0
  5 16  1  0     0  0
  7 12  1  0     0  0
  2  4  1  0     0  0
  9 10  1  0     0  0
  9 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.18045606445813

><pIC50 value against TTDR00716>
9.18045606445813

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5292   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13 21  1  0     0  0
 14  8  1  0     0  0
 15  2  1  0     0  0
 16 10  1  0     0  0
 17  4  2  0     0  0
 18  5  2  0     0  0
 19  9  1  0     0  0
 20 26  1  0     0  0
 21 27  2  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 14  1  0     0  0
 25 14  1  0     0  0
 26 16  2  0     0  0
 27 16  1  0     0  0
 28 17  1  0     0  0
 29 18  1  0     0  0
 30 19  2  0     0  0
 31 30  1  0     0  0
  5  4  1  0     0  0
 23 31  2  0     0  0
 29 28  2  0     0  0
 20 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.92081875395237

><pIC50 value against TTDR00716>
7.92081875395237

$$$$

  SciTegic12011116202D

 31 31  0  0  1  0            999 V2000
    4.6750   -4.4917    0.0000 C   0  0
    5.1917   -4.1917    0.0000 N   0  0
    6.2292   -4.1875    0.0000 C   0  0
    3.6292   -4.5000    0.0000 N   0  0
    5.7125   -4.4875    0.0000 C   0  0  2  0  0  0
    3.1125   -4.1917    0.0000 C   0  0
    2.5917   -4.5000    0.0000 C   0  0  1  0  0  0
    4.1542   -4.1917    0.0000 C   0  0
    4.7167   -4.9125    0.0000 O   0  0
    6.2292   -3.5875    0.0000 O   0  0
    3.6292   -5.1000    0.0000 C   0  0
    2.0667   -4.2042    0.0000 N   0  0
    6.7542   -4.4875    0.0000 O   0  0
    5.7125   -5.0917    0.0000 C   0  0
    2.5917   -5.1042    0.0000 C   0  0  1  0  0  0
   -0.0083   -4.2125    0.0000 S   0  0
    6.2375   -6.0000    0.0000 S   0  0
    3.9292   -5.6167    0.0000 C   0  0
    1.0292   -4.2125    0.0000 C   0  0
    0.5125   -4.5042    0.0000 C   0  0
    1.5542   -4.5042    0.0000 C   0  0
    6.2375   -5.3917    0.0000 C   0  0
    6.7625   -6.3000    0.0000 C   0  0
    3.1167   -5.4042    0.0000 C   0  0
    2.0667   -5.4125    0.0000 C   0  0
    3.7750   -6.1917    0.0000 C   0  0
    4.5000   -5.4625    0.0000 C   0  0
    3.1167   -6.0125    0.0000 C   0  0
    4.1917   -6.6125    0.0000 C   0  0
    4.9167   -5.8792    0.0000 C   0  0
    4.7667   -6.4625    0.0000 C   0  0
  2  1  1  0
  3  5  1  0
  4  8  1  0
  5  2  1  0
  6  4  1  0
  7  6  1  0
  8  1  1  0
  9  1  2  0
 10  3  2  0
 11  4  1  0
 12  7  1  0
 13  3  1  0
  5 14  1  6
  7 15  1  6
 16 20  1  0
 17 22  1  0
 18 11  1  0
 19 21  1  0
 20 19  1  0
 21 12  1  0
 22 14  1  0
 23 17  1  0
 24 15  1  0
 15 25  1  1
 26 18  2  0
 27 18  1  0
 28 24  1  0
 29 26  1  0
 30 27  2  0
 31 30  1  0
 29 31  2  0
M  END

><pIC50 value against TTDC00065>
8.65757731917779

><pIC50 value against TTDR00716>
8.65757731917779

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    2.3542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0667   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8375    0.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4542    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0500    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3125   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9 15  1  0     0  0
 10 19  2  0     0  0
 11 23  1  0     0  0
 12 16  3  0     0  0
 13  5  1  0     0  0
 14  1  2  0     0  0
 15  8  2  0     0  0
 16 11  1  0     0  0
 17  9  1  0     0  0
 18  2  2  0     0  0
 19 21  1  0     0  0
 20  4  2  0     0  0
 21 17  1  0     0  0
 22  8  1  0     0  0
 23 22  2  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26  5  1  0     0  0
 27  6  1  0     0  0
 28  6  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 31 21  2  0     0  0
 32 24  1  0     0  0
 33 25  1  0     0  0
 34 33  1  0     0  0
  7 13  2  0     0  0
 11  9  2  0     0  0
 10 29  1  0     0  0
 34 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.74472749489669

><pIC50 value against TTDR00716>
5.74472749489669

$$$$

          11280715492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   14.6418  -18.1267    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6406  -18.9559    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3551  -19.3758    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0719  -18.9621    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0732  -18.1297    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3572  -17.7181    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3612  -14.4116    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3600  -15.2379    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0718  -15.6502    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0698  -13.9996    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7868  -14.4077    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7878  -15.2337    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5026  -15.6440    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2167  -15.2295    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2117  -14.4003    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4963  -13.9937    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4489  -16.8030    0.0000 N   0  0  3  0  0  0           0  0  0
   13.2071  -16.4718    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1249  -15.6480    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3154  -15.4727    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8955  -16.1881    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9233  -16.8873    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6426  -16.4791    0.0000 N   0  0  3  0  0  0           0  0  0
   15.3588  -16.8944    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6465  -15.6509    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9313  -15.2311    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2747  -17.6081    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4905  -17.8597    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8823  -17.3034    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0987  -17.5545    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9238  -18.3603    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5388  -18.9145    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3202  -18.6605    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1386  -18.6169    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3547  -18.8695    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7865  -17.7178    0.0000 F   0  0  0  0  0  0           0  0  0
   15.3519  -20.1994    0.0000 F   0  0  0  0  0  0           0  0  0
 18 19  2  0     0  0
  9 12  2  0     0  0
  4  5  1  0     0  0
 11 10  2  0     0  0
 17 18  1  0     0  0
 19 20  1  0     0  0
 21 17  1  0     0  0
 10  7  1  0     0  0
 18 22  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
 25  8  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 17 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  2  0     0  0
  3  4  2  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  7  8  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 11  1  0     0  0
 20 21  2  0     0  0
 34 35  3  0     0  0
 31 34  1  0     0  0
 24  6  1  0     0  0
  5 36  1  0     0  0
  8  9  1  0     0  0
  3 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.65757731917779

><pIC50 value against TTDR00716>
8.65757731917779

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.2667   -5.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9792   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -8.6917    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.2417   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    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  8  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12 25  1  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15 20  2  0     0  0
 16 10  1  0     0  0
 17 15  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 19  1  0     0  0
 21 18  2  0     0  0
 22  5  2  0     0  0
 23  6  2  0     0  0
 24 28  1  0     0  0
 25 29  2  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 16  2  0     0  0
 29 16  1  0     0  0
 30 22  1  0     0  0
 31 30  2  0     0  0
  2  6  1  0     0  0
 21 15  1  0     0  0
 23 31  1  0     0  0
 24 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.7594507517174

><pIC50 value against TTDR00716>
5.7594507517174

$$$$

          11280715512D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    1.2142  -10.1293    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5208   -8.8902    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7127   -8.7152    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2971   -9.4246    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8439  -10.0436    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5983   -9.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3257   -9.0653    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5023   -8.0649    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4726   -6.4209    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7614   -6.8488    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7825   -7.6712    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1964   -6.8265    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2093   -7.6390    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9289   -8.0400    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6319   -7.6144    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6153   -6.7914    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8952   -6.4007    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4623   -9.4221    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3816   -7.9566    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6647  -10.8476    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0469  -10.1414    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917  -10.8935    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0815  -11.0825    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0180  -11.9276    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7803  -12.2348    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3206  -11.6036    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3118  -10.1323    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0309   -9.7222    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7382  -10.1460    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4568   -9.7407    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4629   -8.9141    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7490   -8.4944    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0331   -8.9019    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1663  -10.1584    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8778  -10.5775    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1811   -8.5066    0.0000 S   0  0  0  0  0  0           0  0  0
    8.8932   -8.9249    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
  6  2  1  0     0  0
  2  7  1  0     0  0
  2  8  1  0     0  0
  8 13  2  0     0  0
 12  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  4 18  1  0     0  0
  3 19  2  0     0  0
  5 20  2  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  1 22  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
  6 27  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  2  3  1  0     0  0
 34 35  3  0     0  0
 30 34  1  0     0  0
  3  4  1  0     0  0
 31 36  1  0     0  0
  4  5  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
10.0969100130081

><pIC50 value against TTDR00716>
10.0969100130081

$$$$

          11280715312D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    3.9292   -2.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -3.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5750   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4042   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8042   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7625   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -6.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6250   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -3.8375    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.6500   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.3125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1042   -1.9750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.8875   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.6792    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  1  6  1  6     0  0
  7  3  2  0     0  0
  8  9  1  0     0  0
  9 26  1  0     0  0
 10 19  1  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13  4  2  0     0  0
 14  5  1  0     0  0
 15 14  2  0     0  0
 16 11  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21  5  1  0     0  0
 22  8  2  0     0  0
 23 12  2  0     0  0
 24 11  2  0     0  0
 25 34  1  0     0  0
 26 35  1  0     0  0
 27 12  1  0     0  0
 28  8  1  0     0  0
 29  7  1  0     0  0
 30  4  1  0     0  0
 31 23  1  0     0  0
 32 16  1  0     0  0
 33 15  1  0     0  0
 34 32  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 10 20  1  0     0  0
 27 21  1  0     0  0
 31 29  2  0     0  0
 15 13  1  0     0  0
  9 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.02227639471115

><pIC50 value against TTDR00716>
6.02227639471115

$$$$

          11280715122D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    8.6917   -6.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6750   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4917   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -6.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3292   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9042   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -5.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9250   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9167   -7.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4875   -4.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7375   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2917   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -7.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -4.7792    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.4917   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -6.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9750   -3.2792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9125   -7.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.4500    0.0000 Br  0  0  0  0  0  0           0  0  0
  2 15  1  1     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9 10  1  0     0  0
 10 18  1  0     0  0
 11  4  1  0     0  0
 12  7  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 28  1  0     0  0
 16  8  1  0     0  0
 17 16  2  0     0  0
 18 33  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 11  2  0     0  0
 23 10  2  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26 11  1  0     0  0
 27  6  1  0     0  0
 28 21  1  0     0  0
 29 20  1  0     0  0
 30  7  1  0     0  0
 31  1  1  0     0  0
 32 22  1  0     0  0
 33 35  1  0     0  0
 34 17  1  0     0  0
 35 25  1  0     0  0
 36 24  1  0     0  0
 37 32  1  0     0  0
 33 36  1  0     0  0
 29 15  1  0     0  0
 26 19  1  0     0  0
 32 27  2  0     0  0
 17 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.69897000433602

><pIC50 value against TTDR00716>
8.69897000433602

$$$$

          11280715322D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    0.6917   -0.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -0.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6875   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.8125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2083   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 14  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14  8  2  0     0  0
 15  1  1  0     0  0
 16 15  1  0     0  0
 17  2  2  0     0  0
 18 10  2  0     0  0
 19  4  2  0     0  0
 20  5  1  0     0  0
 21  6  1  0     0  0
 22 10  1  0     0  0
 23 19  1  0     0  0
 24 23  2  0     0  0
 25 18  1  0     0  0
 26 20  2  0     0  0
 27 22  2  0     0  0
 28 26  1  0     0  0
 29 27  1  0     0  0
  6  3  1  0     0  0
 21 28  2  0     0  0
 24 18  1  0     0  0
 25 29  2  0     0  0
  9 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.34103515733557

><pIC50 value against TTDR00716>
6.34103515733557

$$$$

          11280715342D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    4.1667   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167   -3.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6667   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9667   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6625   -5.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4417   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -5.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4375   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.4667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5792   -0.6167    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.9542   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 19  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12 15  2  0     0  0
 13  8  3  0     0  0
 14 34  1  0     0  0
 15 14  1  0     0  0
 16  4  1  0     0  0
 17 20  2  0     0  0
 18 23  1  0     0  0
 19 24  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26 11  1  0     0  0
 27  3  2  0     0  0
 28  6  2  0     0  0
 29 22  2  0     0  0
 30 31  1  0     0  0
 31 16  2  0     0  0
 32 30  1  0     0  0
 33 29  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 27  1  0     0  0
 18  7  1  0     0  0
 25 26  1  0     0  0
 21 30  2  0     0  0
 28 29  1  0     0  0
 12 17  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.45593195564972

><pIC50 value against TTDR00716>
7.45593195564972

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
   -1.8625   -0.0750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3583    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -0.0625    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0083   -1.2167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3833    0.1833    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2917   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.1292    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7625   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5750   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1667   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8958   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7625   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  7  1  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 19  1  0     0  0
 10 11  1  0     0  0
 11 24  1  0     0  0
 12  5  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  4  1  0     0  0
 16 10  2  0     0  0
 17 18  3  0     0  0
 18 16  1  0     0  0
 19  6  2  0     0  0
 20  3  1  0     0  0
 21  8  2  0     0  0
 22  4  1  0     0  0
 23  2  2  0     0  0
 24 25  2  0     0  0
 25  8  1  0     0  0
 26 10  1  0     0  0
 27 26  2  0     0  0
 28 20  1  0     0  0
 29 16  1  0     0  0
 30 21  1  0     0  0
 31 24  1  0     0  0
 32 27  1  0     0  0
 33  5  1  0     0  0
  7 14  1  0     0  0
 21 28  1  0     0  0
 31 30  2  0     0  0
  9 15  2  0     0  0
 27 22  1  0     0  0
 32 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.85387196432176

><pIC50 value against TTDR00716>
8.85387196432176

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    2.0542   -6.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5500   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -5.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0875   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625  -10.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -4.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3167   -7.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -6.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4 16  1  0     0  0
  5  7  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9 13  3  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  2  2  0     0  0
 13 22  1  0     0  0
 14 24  2  0     0  0
 15  1  1  0     0  0
 16 21  2  0     0  0
 17  2  1  0     0  0
 18  4  1  0     0  0
 19 17  1  0     0  0
 20  8  2  0     0  0
 21 19  1  0     0  0
 22 27  1  0     0  0
 23 15  1  0     0  0
 24 21  1  0     0  0
 25  8  1  0     0  0
 26 28  1  0     0  0
 27 29  2  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30  6  1  0     0  0
 31 32  1  0     0  0
 32 30  2  0     0  0
 33 18  1  0     0  0
 34 18  2  0     0  0
 35 25  1  0     0  0
 36 34  1  0     0  0
 37 33  2  0     0  0
 38 36  2  0     0  0
  5 12  1  0     0  0
 22 26  2  0     0  0
  4  3  2  0     0  0
 38 37  1  0     0  0
 31 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.42021640338319

><pIC50 value against TTDR00716>
6.42021640338319

$$$$

          11280715502D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    8.5615   -6.8919    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7486   -7.6995    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5402   -7.9372    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1604   -6.3302    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1439   -7.3689    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9518   -6.5665    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4623   -5.9061    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9057   -7.7223    0.0000 C   0  0  3  0  0  0           0  0  0
   11.2904   -5.8918    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8140   -6.5376    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6423   -7.3478    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2610   -7.9015    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0475   -7.6428    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2185   -6.8267    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5978   -6.2783    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9057   -8.5461    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2014   -8.9634    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2079   -9.7853    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9320  -10.1874    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6413   -9.7633    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6291   -8.9419    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9320  -11.0112    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6482  -11.4262    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7746   -6.6548    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.9995   -6.5656    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.3520  -10.1753    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3520  -10.9970    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0724   -9.7602    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7845  -10.1706    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4968   -9.7578    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2040  -10.1735    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9188   -9.7638    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9210   -8.9387    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2033   -8.5258    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4930   -8.9390    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2224  -11.4243    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5074  -11.0149    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7955  -11.4294    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0806  -11.0200    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0777  -10.1962    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3687  -11.4345    0.0000 O   0  0  0  0  0  0           0  0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 36 37  1  0     0  0
 19 20  1  0     0  0
 37 38  1  0     0  0
 20 21  1  0     0  0
 38 39  1  0     0  0
  4  1  1  0     0  0
 39 40  1  0     0  0
 19 22  1  0     0  0
 39 41  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.07572071393812

><pIC50 value against TTDR00716>
8.07572071393812

$$$$

          11280715352D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    4.6167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167   -0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5667   -3.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7000   -5.8292    0.0000 N   0  3  0  0  0  0           0  0  0
    3.1167   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7167   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -6.4750    0.0000 O   0  5  0  0  0  0           0  0  0
    5.2875   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042    0.0208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0250   -0.1292    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.4875   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 18  1  0     0  0
  8 27  2  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  3  2  0     0  0
 12  4  2  0     0  0
 13  9  3  0     0  0
 14  2  2  0     0  0
 15  4  1  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 22  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25  6  2  0     0  0
 26 35  2  0     0  0
 27 36  1  0     0  0
 28 20  2  0     0  0
 29 31  1  0     0  0
 30 14  1  0     0  0
 31 15  2  0     0  0
 32 30  1  0     0  0
 33 29  1  0     0  0
 34 28  1  0     0  0
 35 32  1  0     0  0
 36 32  2  0     0  0
 17  7  1  0     0  0
 23 24  1  0     0  0
 19 29  2  0     0  0
 28 25  1  0     0  0
 26  8  1  0     0  0
M  CHG  2   8   1  16  -1
M  END

><pIC50 value against TTDC00065>
8.22184874961636

><pIC50 value against TTDR00716>
8.22184874961636

$$$$

          11280715352D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.0792   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3500   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -4.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4917   -0.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.7750   -0.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4417   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  4  1  0     0  0
 14 18  1  0     0  0
 15 19  1  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22  3  2  0     0  0
 23  6  2  0     0  0
 24 17  2  0     0  0
 25 26  1  0     0  0
 26 13  2  0     0  0
 27 31  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 22  1  0     0  0
 31 34  1  0     0  0
 32 27  1  0     0  0
 33 27  1  0     0  0
 34 35  1  0     0  0
 35 30  1  0     0  0
 14  7  1  0     0  0
 20 21  1  0     0  0
 16 25  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.13076828026902

><pIC50 value against TTDR00716>
7.13076828026902

$$$$

  CDK    9/16/09,10:1

 37 40  0  0  0  0  0  0  0  0999 V2000
   -4.5388   -1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401   -1.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -2.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -1.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -1.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875   -2.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3950   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -0.6104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -1.0204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -0.3053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478   -1.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -3.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -3.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929   -4.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -4.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762    0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    1.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3893    0.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8223    1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895    1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2551   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9698   -0.2117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -2.2443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -2.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636   -1.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -1.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  3  0  0  0  0 
  1 30  1  0  0  0  0 
  7 15  1  0  0  0  0 
 12 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  4  1  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 32  2  0  0  0  0 
  5 10  1  0  0  0  0 
 35 37  1  0  0  0  0 
M  END

><pIC50 value against TTDC00065>
9.22184874961636

><pIC50 value against TTDR00716>
9.22184874961636

$$$$

          11280715022D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -1.9708   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6750   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    1.5708    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9708   -1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1458   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750    0.6208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3000   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    1.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2375   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    2.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4750    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8 11  3  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11 19  1  0     0  0
 12  3  1  0     0  0
 13  1  1  0     0  0
 14  3  2  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 25  2  0     0  0
 20 13  1  0     0  0
 21 12  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 20  1  0     0  0
 27 20  2  0     0  0
 28 22  2  0     0  0
 29 30  1  0     0  0
 30 23  2  0     0  0
 31 29  2  0     0  0
 32 28  1  0     0  0
  5  9  1  0     0  0
 24 19  1  0     0  0
 15  4  1  0     0  0
 31 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.46852108295774

><pIC50 value against TTDR00716>
7.46852108295774

$$$$

          11280715002D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    6.4167   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -8.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -6.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -7.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7042   -7.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -7.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4667   -6.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    7.6542   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  4  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 15  1  0     0  0
 14  4  1  0     0  0
 15 10  1  0     0  0
 16  2  1  0     0  0
 17 13  1  0     0  0
 18 22  1  0     0  0
 19  3  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 13 22  1  1     0  0
 23 16  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
  7 11  2  0     0  0
  6 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.38721614328026

><pIC50 value against TTDR00716>
7.38721614328026

$$$$

          11280714552D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.5417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6417    1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9625    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167    1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4542    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    3.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    3.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    3.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  7  8  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 17  3  0     0  0
 12 15  3  0     0  0
 13  1  2  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16 21  2  0     0  0
 17 19  1  0     0  0
 18 22  2  0     0  0
 19 26  1  0     0  0
 20  8  2  0     0  0
 21 20  1  0     0  0
 22 25  1  0     0  0
 23  9  1  0     0  0
 24 18  1  0     0  0
 25 14  1  0     0  0
 26 28  2  0     0  0
 27  4  2  0     0  0
 28 22  1  0     0  0
 29  3  1  0     0  0
 30  9  2  0     0  0
 31 27  1  0     0  0
 32 31  2  0     0  0
 33 23  2  0     0  0
 34 30  1  0     0  0
 35 34  2  0     0  0
 10  6  2  0     0  0
  2 16  1  0     0  0
 24 19  2  0     0  0
 32 23  1  0     0  0
 35 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.39794000867204

><pIC50 value against TTDR00716>
9.39794000867204

$$$$

          11280714542D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    4.7292   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7292   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3042   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -0.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1542    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.5583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1917   -3.7917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  5  1  0     0  0
  8 10  1  0     0  0
  9  4  2  0     0  0
 10 17  2  0     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14 11  1  0     0  0
 15 19  1  0     0  0
 16  2  1  0     0  0
 17  9  1  0     0  0
 18 12  1  0     0  0
 19  6  2  0     0  0
 20  8  1  0     0  0
 21  5  2  0     0  0
 22 16  2  0     0  0
 23 20  1  0     0  0
 24 20  2  0     0  0
 25  8  1  0     0  0
 26 22  1  0     0  0
 27 29  2  0     0  0
 28 23  2  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 12  1  0     0  0
 33 16  1  0     0  0
 34 33  2  0     0  0
 35 34  1  0     0  0
 14  9  1  0     0  0
  2  3  1  0     0  0
 10 13  1  0     0  0
 35 26  2  0     0  0
 27 28  1  0     0  0
 18 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.22184874961636

><pIC50 value against TTDR00716>
8.22184874961636

$$$$

          11280715222D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2917   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9500   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    1.6500    0.0000 Br  0  0  0  0  0  0           0  0  0
   10.1792   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 15  1  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  5  1  0     0  0
 15  9  2  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  8  2  0     0  0
 19 16  2  0     0  0
 20 19  1  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
 23  8  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  2  1  0     0  0
 14 20  2  0     0  0
 27 28  2  0     0  0
 10 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.22184874961636

><pIC50 value against TTDR00716>
7.22184874961636

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    4.2917   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2000   -3.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8625   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5542   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.3792    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.0125   -1.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6167   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.9000    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
  1  5  1  0     0  0
  6 14  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14 15  1  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 29  1  0     0  0
 22  3  2  0     0  0
 23 16  2  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 11  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 26  2  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 31  2  0     0  0
  6 12  1  0     0  0
 19 20  1  0     0  0
 17 24  2  0     0  0
 22 23  1  0     0  0
 30 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.76955107862173

><pIC50 value against TTDR00716>
6.76955107862173

$$$$

          11280715132D 1   1.00000     0.00000     0

 30 30  0     1  0            999 V2000
    7.5500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2625   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9792   -1.6292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8375   -1.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5500   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2625   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8375   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    0.0208    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0750    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -3.6917    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4667    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  4  2  0     0  0
  7 11  1  1     0  0
 12 27  1  0     0  0
 13  5  1  0     0  0
 14 11  1  0     0  0
 15  4  1  0     0  0
  6 16  1  6     0  0
 17 22  1  0     0  0
 18 23  1  0     0  0
 19 25  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
  5 22  1  1     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 16  1  0     0  0
 26  7  1  0     0  0
 27 30  1  0     0  0
 28 19  1  0     0  0
 29 18  1  0     0  0
 30 26  1  0     0  0
 24 18  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.97881070093006

><pIC50 value against TTDR00716>
6.97881070093006

$$$$

          11280715232D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9125    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 12  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14 11  2  0     0  0
 15 13  2  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  6  1  0     0  0
 19  9  2  0     0  0
  5 20  1  6     0  0
 21 14  1  0     0  0
 22 26  1  0     0  0
 23 14  1  0     0  0
 24  2  1  0     0  0
 25 20  1  0     0  0
 26 29  2  0     0  0
 27 28  1  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30 25  2  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
 33 31  2  0     0  0
 34 33  1  0     0  0
  6  3  1  0     0  0
 21 18  2  0     0  0
 32 34  2  0     0  0
 27 22  2  0     0  0
 10 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.79588001734407

><pIC50 value against TTDR00716>
7.79588001734407

$$$$

          11280715392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    7.2667   -5.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7875   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  1  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 11  9  1  0     0  0
 12 13  3  0     0  0
 13 17  1  0     0  0
 14  3  1  0     0  0
 15  6  2  0     0  0
 16  1  1  0     0  0
 17 18  1  0     0  0
 18  8  1  0     0  0
 19  4  2  0     0  0
 20  5  2  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 25  2  0     0  0
  2  5  1  0     0  0
 20 23  1  0     0  0
 26 27  1  0     0  0
 11 10  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.73992861201492

><pIC50 value against TTDR00716>
6.73992861201492

$$$$

          11280715402D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    0.5417   -1.9167    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4167   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1708   -1.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3667   -1.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1042   -2.6292    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8292   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -3.4500    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1667   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -5.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -2.8417    0.0000 H   0  0  0  0  0  0           0  0  0
    1.1542   -1.1167    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  4  6  1  1     0  0
  7  6  1  0     0  0
  5  8  1  6     0  0
  9  5  1  0     0  0
  9 10  1  1     0  0
 11 10  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  7  2  0     0  0
 15  8  2  0     0  0
 16 19  2  0     0  0
 17 11  2  0     0  0
 18 13  2  0     0  0
 19 22  1  0     0  0
 20  3  1  0     0  0
 21  3  1  0     0  0
 22 20  1  0     0  0
 23 18  1  0     0  0
 24 16  1  0     0  0
 25 11  1  0     0  0
 26 13  1  0     0  0
 27 16  1  0     0  0
  5 28  1  1     0  0
  4 29  1  6     0  0
  3  2  1  1     0  0
  8  7  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.82390874094432

><pIC50 value against TTDR00716>
6.82390874094432

$$$$

          11280715242D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    7.9792   -8.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5750   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -8.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -9.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0917   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125  -10.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1000  -10.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -9.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4250   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -9.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -9.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -9.9000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5625   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -9.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -8.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13 16  3  0     0  0
 14  5  2  0     0  0
 15  8  1  0     0  0
 16 19  1  0     0  0
 17  4  1  0     0  0
 18  2  2  0     0  0
 19 24  1  0     0  0
 20 15  2  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27  8  2  0     0  0
 28 27  1  0     0  0
 11 29  1  6     0  0
 30 28  2  0     0  0
  3  9  1  0     0  0
 20 30  1  0     0  0
 12  7  2  0     0  0
 23 19  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.09691001300806

><pIC50 value against TTDR00716>
7.09691001300806

$$$$

          11280715022D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    3.3792    2.3125    0.0000 N   0  3  0  0  0  0           0  0  0
    3.5542   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6625    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8375    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7875    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500    1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8542   -2.7917    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.9208    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    2.0875    0.0000 O   0  5  0  0  0  0           0  0  0
    3.1792    3.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7667   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5917    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -4.9667    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5 18  1  0     0  0
  6 11  1  0     0  0
  7 24  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10 15  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  5  2  0     0  0
 16  2  2  0     0  0
 17 20  2  0     0  0
 18  7  1  0     0  0
 19  6  2  0     0  0
 20 21  1  0     0  0
 21  7  1  0     0  0
 22  8  1  0     0  0
 23  8  2  0     0  0
 24 26  1  0     0  0
 25  6  1  0     0  0
 26 28  2  0     0  0
 11 27  1  6     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 33  1  0     0  0
 31 32  1  0     0  0
 32 34  2  0     0  0
 33 27  1  0     0  0
 34 20  1  0     0  0
 35 30  1  0     0  0
 29 26  1  0     0  0
 12 10  1  0     0  0
 31  9  2  0     0  0
M  CHG  2   1   1  13  -1
M  END

><pIC50 value against TTDC00065>
7.56863623584101

><pIC50 value against TTDR00716>
7.56863623584101

$$$$

          11280715292D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    2.7667   -0.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5875   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.9208    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5500    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    3.3958    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3625    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2833    3.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375    3.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    1.9333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.7208    0.2625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8667    3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    2.6458    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  6  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 10  1  0     0  0
  9  2  2  0     0  0
 10 21  2  0     0  0
 11  7  1  0     0  0
 12  4  2  0     0  0
 13 15  2  0     0  0
 14 18  1  0     0  0
 15  1  1  0     0  0
 16  5  1  0     0  0
 17 11  1  0     0  0
 18  7  2  0     0  0
 19  6  2  0     0  0
 20  8  1  0     0  0
 21 19  1  0     0  0
 22 16  2  0     0  0
 23  8  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 22  1  0     0  0
 27 28  2  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 11  1  0     0  0
 33 16  1  0     0  0
 34 33  2  0     0  0
 35 34  1  0     0  0
  9 13  1  0     0  0
 10 12  1  0     0  0
  5  3  2  0     0  0
 35 26  2  0     0  0
 29 27  1  0     0  0
 14 17  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.52287874528034

><pIC50 value against TTDR00716>
8.52287874528034

$$$$

          11280715282D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    9.5375   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375   -1.7292    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9500    1.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    0.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6875    0.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1125   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2542    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750    2.4083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0167   -2.9625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.0792    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10 13  1  0     0  0
 11  3  2  0     0  0
 12 11  1  0     0  0
 13  2  2  0     0  0
 14  1  1  0     0  0
 15  9  1  0     0  0
 16  7  2  0     0  0
 17  8  1  0     0  0
 18 10  2  0     0  0
 19  5  2  0     0  0
 20 14  2  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23 20  1  0     0  0
 24  4  1  0     0  0
 25 27  2  0     0  0
 26  9  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 23  1  0     0  0
 30 25  1  0     0  0
 31  8  1  0     0  0
 32 14  1  0     0  0
 33 32  2  0     0  0
 34 33  1  0     0  0
  4  7  1  0     0  0
 34 23  2  0     0  0
 18 16  1  0     0  0
 28 25  1  0     0  0
 12 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.30102999566398

><pIC50 value against TTDR00716>
8.30102999566398

$$$$

          11280715252D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -2.0083    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    1.6375    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9083    2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2958    1.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875    0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3125    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    3.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5708   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0958    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5 13  2  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 12  3  0     0  0
  9 11  3  0     0  0
 10  1  2  0     0  0
 11 23  1  0     0  0
 12 28  1  0     0  0
 13 18  1  0     0  0
 14  5  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17 21  1  0     0  0
 18  6  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 29  1  0     0  0
 24 13  1  0     0  0
 25 17  1  0     0  0
 26 15  2  0     0  0
 27 15  1  0     0  0
 28 30  1  0     0  0
 29 24  2  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32  2  1  0     0  0
 33 25  2  0     0  0
 34 25  1  0     0  0
 35 34  2  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
  7  3  2  0     0  0
 28 31  2  0     0  0
 16 23  2  0     0  0
 17 22  2  0     0  0
 37 36  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.95860731484177

><pIC50 value against TTDR00716>
8.95860731484177

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -2.1208    0.1333    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3708    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375    2.9583    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.2042   -1.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4875    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    0.0583    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6292    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2458   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  3  0     0  0
  4 13  1  0     0  0
  5  7  2  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9 14  3  0     0  0
 10 15  3  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  1  0     0  0
 14 19  1  0     0  0
 15 21  1  0     0  0
 16  1  1  0     0  0
 17  6  2  0     0  0
 18  8  1  0     0  0
 19 24  2  0     0  0
 20 11  2  0     0  0
 21 26  2  0     0  0
 22 16  1  0     0  0
 23 18  2  0     0  0
 24 20  1  0     0  0
 25 28  2  0     0  0
 26 29  1  0     0  0
 27 13  1  0     0  0
 28 22  1  0     0  0
 29 22  2  0     0  0
 30  8  2  0     0  0
 31 23  1  0     0  0
 32 30  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 34  1  0     0  0
 12  5  1  0     0  0
 25 21  1  0     0  0
 17 19  1  0     0  0
 23 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.22184874961636

><pIC50 value against TTDR00716>
9.22184874961636

$$$$

          11280714492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.8042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3250   -1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -6.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 11  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  4  2  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 18 16  1  0     0  0
 19 12  2  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 13  2  0     0  0
 23 21  2  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 19 15  1  0     0  0
 23 16  1  0     0  0
 10  2  1  0     0  0
 27 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.63827216398241

><pIC50 value against TTDR00716>
6.63827216398241

$$$$

          11280715222D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6875   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2875   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10 19  1  0     0  0
 11  3  1  0     0  0
 12 17  3  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 22  1  0     0  0
 18  6  1  0     0  0
 19  9  2  0     0  0
 20  5  1  0     0  0
  4 21  1  6     0  0
 22 20  2  0     0  0
 23  2  1  0     0  0
 24 22  1  0     0  0
 25 21  1  0     0  0
 26 25  2  0     0  0
 27 25  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 26  1  0     0  0
 31 27  2  0     0  0
 32 31  1  0     0  0
  6  3  1  0     0  0
 24 18  2  0     0  0
 30 32  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.75202673363819

><pIC50 value against TTDR00716>
8.75202673363819

$$$$

          11280714512D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    3.8000    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -2.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667    0.1583    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0792    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    1.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8958    3.0583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5333   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 20  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12 15  3  0     0  0
 13 18  3  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16 10  1  0     0  0
 17  6  2  0     0  0
 18 25  1  0     0  0
 19 22  1  0     0  0
 20 16  1  0     0  0
 21  3  2  0     0  0
 22  8  1  0     0  0
 10 23  1  1     0  0
 24 11  1  0     0  0
 25 29  1  0     0  0
 26 23  1  0     0  0
 27  5  2  0     0  0
 28 30  1  0     0  0
 29 31  2  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32  7  1  0     0  0
 33 11  2  0     0  0
 34 27  1  0     0  0
 35 34  2  0     0  0
 36 24  2  0     0  0
 37 33  1  0     0  0
 38 37  2  0     0  0
  2 19  1  0     0  0
 35 24  1  0     0  0
 36 38  1  0     0  0
 28 25  2  0     0  0
  9 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.50863830616573

><pIC50 value against TTDR00716>
6.50863830616573

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.2167    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    0.0958    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3250    1.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9292    0.0208    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9292   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917    2.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5 14  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9 13  3  0     0  0
 10 12  3  0     0  0
 11  1  2  0     0  0
 12 19  1  0     0  0
 13 23  1  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18  7  1  0     0  0
 19 25  2  0     0  0
 20 14  2  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 26  1  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28  2  1  0     0  0
 29  6  1  0     0  0
 30 24  1  0     0  0
 31 29  2  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 33  1  0     0  0
  3  8  2  0     0  0
 27 23  2  0     0  0
 16 19  1  0     0  0
 32 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.72124639904717

><pIC50 value against TTDR00716>
9.72124639904717

$$$$

          11280715502D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    2.6151  -18.1937    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5945  -19.0137    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2980  -19.4395    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0199  -19.0423    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0339  -18.2152    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3298  -17.7932    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5949  -14.9320    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4086  -15.7361    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6204  -15.9751    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9970  -14.3696    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0168  -15.4084    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2092  -14.6049    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6997  -13.9472    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2626  -15.7594    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1288  -13.9325    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6524  -14.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4815  -15.3862    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0979  -15.9378    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8854  -15.6794    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0530  -14.8643    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4354  -14.3162    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2506  -16.5824    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9599  -16.9997    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9498  -17.8190    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2329  -18.2240    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4756  -17.8034    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4672  -16.9777    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2240  -19.0470    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4931  -19.4508    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3827  -14.6934    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.8341  -14.6045    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1930  -18.2068    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2021  -19.0299    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9011  -17.7874    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9323  -19.4662    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6495  -19.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3578  -19.4817    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750  -19.0779    0.0000 C   0  0  0  0  0  0           0  0  0
  9 11  2  0     0  0
 18 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
 12 10  2  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
 10  7  1  0     0  0
 14 22  1  0     0  0
 22 23  1  0     0  0
  2  3  2  0     0  0
  5  6  1  0     0  0
 11 12  1  0     0  0
  6  1  2  0     0  0
 12 13  1  0     0  0
 22 27  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 25 28  1  0     0  0
 11 14  1  0     0  0
 28 29  2  0     0  0
  3  4  1  0     0  0
  7 30  1  0     0  0
 13 15  1  0     0  0
 20 31  1  0     0  0
 14 17  1  0     0  0
 26 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
  7  8  2  0     0  0
 32 34  1  0     0  0
 28 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
  8  9  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
 34  1  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.72124639904717

><pIC50 value against TTDR00716>
6.72124639904717

$$$$

          11280715212D 1   1.00000     0.00000     0

 50 54  0     1  0            999 V2000
   -1.2750   -2.4750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7958   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0958   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.6250    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8583   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -6.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.8042    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  9  2  0     0  0
  5  3  1  0     0  0
  6 20  2  0     0  0
  7 23  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 22  1  0     0  0
 11  7  1  0     0  0
 12 17  1  0     0  0
 13 18  1  0     0  0
 14  8  1  0     0  0
 15  2  2  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19  6  1  0     0  0
 20 16  1  0     0  0
 21 13  2  0     0  0
 22 14  1  0     0  0
 23 10  1  0     0  0
 24  5  2  0     0  0
 25  7  2  0     0  0
 26 12  2  0     0  0
 27 28  1  0     0  0
 28 32  2  0     0  0
 29 21  1  0     0  0
 14 30  1  6     0  0
 31 12  1  0     0  0
 32 20  1  0     0  0
 17 33  1  6     0  0
 34 38  1  0     0  0
 35 13  1  0     0  0
 36 35  2  0     0  0
 37 21  1  0     0  0
 38 33  1  0     0  0
 39 19  2  0     0  0
 40 36  1  0     0  0
 41 27  2  0     0  0
 42 29  1  0     0  0
 43 30  1  0     0  0
 44 34  1  0     0  0
 45 30  1  0     0  0
 46 43  1  0     0  0
 47 37  2  0     0  0
 48 39  1  0     0  0
 49 41  1  0     0  0
 50 47  1  0     0  0
 15  4  1  0     0  0
 27 19  1  0     0  0
 48 49  2  0     0  0
 29 40  2  0     0  0
 50 42  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.39794000867204

><pIC50 value against TTDR00716>
8.39794000867204

$$$$

          11280715152D 1   1.00000     0.00000     0

 27 26  0     0  0            999 V2000
    7.6625   -6.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0875   -6.8042    0.0000 P   0  0  3  0  0  0           0  0  0
    6.9500   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -5.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -8.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375   -6.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1000   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8000   -7.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -7.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3667   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -8.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  3  1  0     0  0
 10 13  2  0     0  0
 11 15  2  0     0  0
 12 14  2  0     0  0
 13 19  1  0     0  0
 14 21  1  0     0  0
 15 20  1  0     0  0
 16  2  1  0     0  0
 17  2  1  0     0  0
 18  4  1  0     0  0
 19  9  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 10  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 12  1  0     0  0
 26 11  1  0     0  0
 27 10  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.1249387366083

><pIC50 value against TTDR00716>
7.1249387366083

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.1625    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -3.6792    0.0000 N   0  3  0  0  0  0           0  0  0
    3.4125    0.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8750    0.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375    2.9333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -4.1042    0.0000 O   0  5  0  0  0  0           0  0  0
    4.1667   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5917    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4 16  1  0     0  0
  5 13  1  0     0  0
  6  1  1  0     0  0
  7 21  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 14  3  0     0  0
 13  1  2  0     0  0
 14 25  1  0     0  0
 15  2  1  0     0  0
 16 20  1  0     0  0
 17  2  2  0     0  0
 18  6  1  0     0  0
 19  9  2  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22 16  2  0     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 25 27  1  0     0  0
 26 19  1  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
 29  3  1  0     0  0
 30  9  1  0     0  0
 31 26  1  0     0  0
 32 30  2  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
  5 11  2  0     0  0
 28 25  2  0     0  0
  8  7  1  0     0  0
 33 26  2  0     0  0
M  CHG  2   2   1  15  -1
M  END

><pIC50 value against TTDC00065>
9.09151498112135

><pIC50 value against TTDR00716>
9.09151498112135

$$$$

          11280715172D 1   1.00000     0.00000     0

 39 45  0     0  0            999 V2000
    6.1542   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -1.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7042   -1.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5125   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8375   -3.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2792   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    1.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3708    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  6  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11 16  1  0     0  0
 12  5  1  0     0  0
 13  8  2  0     0  0
 14  4  1  0     0  0
 15 23  1  0     0  0
 16  6  2  0     0  0
 17  5  1  0     0  0
 18 26  1  0     0  0
 19 15  1  0     0  0
 20  3  2  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23 24  2  0     0  0
 24 17  1  0     0  0
 25 35  1  0     0  0
 26 28  2  0     0  0
 27 13  1  0     0  0
 28 24  1  0     0  0
 29  8  1  0     0  0
 30 10  1  0     0  0
 31 10  1  0     0  0
 32 13  1  0     0  0
 33 29  2  0     0  0
 34 30  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 37 27  1  0     0  0
 38 32  2  0     0  0
 39 38  1  0     0  0
  9  4  1  0     0  0
 34 25  1  0     0  0
 27 36  2  0     0  0
 12 11  2  0     0  0
 37 39  2  0     0  0
 15 18  2  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.04575749056067

><pIC50 value against TTDR00716>
9.04575749056067

$$$$

          11280715352D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.1542    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.3083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2542    1.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8667    0.2333    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8500    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292    2.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.2250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7042   -0.5750    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4417   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9 15  3  0     0  0
 10 14  3  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13 12  1  0     0  0
 14 23  1  0     0  0
 15 27  1  0     0  0
 16 20  1  0     0  0
 17  4  1  0     0  0
 18 22  1  0     0  0
 19  5  2  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22 21  2  0     0  0
 23 30  2  0     0  0
 24 16  2  0     0  0
 25 17  2  0     0  0
 26 17  1  0     0  0
 27 31  1  0     0  0
 28 13  1  0     0  0
 29 18  1  0     0  0
 30 24  1  0     0  0
 31 26  2  0     0  0
 32 25  1  0     0  0
 33  2  1  0     0  0
  3  8  2  0     0  0
 32 27  2  0     0  0
 19 23  1  0     0  0
 18 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.01772876696043

><pIC50 value against TTDR00716>
7.01772876696043

$$$$

          11280715232D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7750   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2917   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9500   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1750   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    1.6500    0.0000 Br  0  0  0  0  0  0           0  0  0
   10.9417   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0000    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9375   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 18  1  0     0  0
  4  7  1  0     0  0
  5  2  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 15  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14  6  1  0     0  0
 15  8  2  0     0  0
 16  1  1  0     0  0
 17  4  1  0     0  0
 18 16  1  0     0  0
 19  2  2  0     0  0
 20 10  2  0     0  0
 21 17  2  0     0  0
 22 21  1  0     0  0
 23  5  2  0     0  0
 24 21  1  0     0  0
 25 10  1  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 20  1  0     0  0
 29 25  2  0     0  0
 30 29  1  0     0  0
  6  3  1  0     0  0
 14 22  2  0     0  0
 27 20  1  0     0  0
 28 30  2  0     0  0
  9 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.64206515299955

><pIC50 value against TTDR00716>
6.64206515299955

$$$$

          11280714592D 1   1.00000     0.00000     0

 38 43  0     1  0            999 V2000
    4.3375   -3.7667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2667   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3375   -3.1667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8250   -2.8667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8250   -4.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.5667    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
  1 12  1  1     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
  5 15  1  6     0  0
 16  4  1  0     0  0
 17  6  2  0     0  0
 18  8  2  0     0  0
 19 13  1  0     0  0
 20 12  2  0     0  0
 21 16  1  0     0  0
 22 16  2  0     0  0
 23 12  1  0     0  0
 24  7  2  0     0  0
 25 21  2  0     0  0
 26 22  1  0     0  0
 27 26  2  0     0  0
 28 10  2  0     0  0
 29 19  1  0     0  0
 30 13  2  0     0  0
 31 19  2  0     0  0
 32 27  1  0     0  0
 33 29  1  0     0  0
 34 35  2  0     0  0
 35 28  1  0     0  0
 36 30  1  0     0  0
 37 36  2  0     0  0
  3 38  1  1     0  0
 11  2  1  0     0  0
  4 14  1  6     0  0
  7  4  1  0     0  0
 24 34  1  0     0  0
 27 25  1  0     0  0
 37 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.09691001300806

><pIC50 value against TTDR00716>
8.09691001300806

$$$$

          11280715512D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   12.3046  -16.6902    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6085  -15.4545    0.0000 C   0  0  3  0  0  0           0  0  0
   14.8028  -15.2770    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3849  -15.9884    0.0000 N   0  0  3  0  0  0           0  0  0
   14.9324  -16.6057    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6885  -16.2756    0.0000 N   0  0  3  0  0  0           0  0  0
   16.4151  -15.6277    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5927  -14.6301    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5603  -12.9834    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8514  -13.4136    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8700  -14.2364    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2829  -13.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2971  -14.2057    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0151  -14.6028    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7196  -14.1788    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7014  -13.3534    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9828  -12.9600    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5546  -15.9857    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4729  -14.5209    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7549  -17.4114    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1372  -16.7035    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9841  -17.4571    0.0000 N   0  0  3  0  0  0           0  0  0
   11.1762  -17.6453    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1114  -18.4869    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8716  -18.7952    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4118  -18.1646    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3999  -16.6935    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1174  -16.2862    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8267  -16.7085    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5436  -16.3020    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5502  -15.4761    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8339  -15.0584    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1198  -15.4673    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2679  -15.0676    0.0000 S   0  0  0  0  0  0           0  0  0
   19.9806  -15.4848    0.0000 C   0  0  0  0  0  0           0  0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  8 13  2  0     0  0
 31 34  1  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.15490195998574

><pIC50 value against TTDR00716>
9.15490195998574

$$$$

          11280715282D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2875   -3.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 29  2  0     0  0
 22  4  1  0     0  0
 23 14  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 11  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 32  2  0     0  0
 31 26  2  0     0  0
 32 31  1  0     0  0
  5 13  1  0     0  0
 19 20  1  0     0  0
 15 24  2  0     0  0
 23 22  2  0     0  0
 30 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.42021640338319

><pIC50 value against TTDR00716>
5.42021640338319

$$$$

          11280715492D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    1.3352   -6.7130    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3339   -7.5383    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0450   -7.9501    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0430   -6.3013    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7592   -6.7089    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7603   -7.5341    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4743   -7.9440    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1878   -7.5298    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1827   -6.7016    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4681   -6.2954    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5742   -9.1019    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8168   -8.7709    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8988   -7.9479    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7075   -7.7729    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1270   -8.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1013   -9.1860    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6173   -8.7782    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3328   -9.1932    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6213   -7.9509    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0932   -7.5315    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0523   -8.7809    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7633   -9.1949    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7620  -10.0234    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4758  -10.4427    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1918  -10.0295    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1932   -9.1979    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4779   -8.7867    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7482   -9.9061    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5317  -10.1574    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1391   -9.6017    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9220   -9.8525    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0966  -10.6574    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4823  -11.2111    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7018  -10.9574    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8810  -10.9138    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6641  -11.1662    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9001  -10.4424    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6130  -10.0316    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19  2  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 18 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 14 15  2  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 12 13  2  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  3  6  2  0     0  0
 11 28  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
 11 12  1  0     0  0
 29 30  2  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
 15 11  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 12 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 35 36  3  0     0  0
 32 35  1  0     0  0
  5  4  2  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
 25 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.1249387366083

><pIC50 value against TTDR00716>
7.1249387366083

$$$$

          11280715042D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    5.0625   -0.8292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7417   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4167   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -1.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0125   -3.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0000   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8167   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -4.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8792    0.1208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.5250    0.2833    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6917   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -7.0292    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
  1  5  1  1     0  0
  6 14  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  4  1  0     0  0
 10 26  1  0     0  0
 11  4  2  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14 15  1  0     0  0
 15  5  1  0     0  0
 16 13  1  0     0  0
 17  8  1  0     0  0
 18  9  2  0     0  0
 19  7  2  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  3  2  0     0  0
 23 17  2  0     0  0
 24 27  2  0     0  0
 25 31  1  0     0  0
 26 32  1  0     0  0
 27 11  1  0     0  0
 28 12  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 32 28  1  0     0  0
 33 10  1  0     0  0
  6 16  1  0     0  0
 21 20  1  0     0  0
 24 18  1  0     0  0
 23 22  1  0     0  0
 10 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.30102999566398

><pIC50 value against TTDR00716>
7.30102999566398

$$$$

          11280715352D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    5.1542   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0542   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9500   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5125   -4.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -0.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5625   -0.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 19  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  2  2  0     0  0
 13  8  3  0     0  0
 14 12  1  0     0  0
 15  4  1  0     0  0
 16 14  1  0     0  0
 17 14  1  0     0  0
 18 22  1  0     0  0
 19 23  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 11  1  0     0  0
 25 10  1  0     0  0
 26  7  2  0     0  0
 27 20  2  0     0  0
 28 29  1  0     0  0
 29 15  2  0     0  0
 30 28  1  0     0  0
 31 27  1  0     0  0
 18  6  1  0     0  0
 25 24  1  0     0  0
 21 28  2  0     0  0
 27 26  1  0     0  0
 16 17  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.80966830182971

><pIC50 value against TTDR00716>
6.80966830182971

$$$$

          11280715142D 1   1.00000     0.00000     0

 31 31  0     1  0            999 V2000
    6.5417   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9667   -3.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2417   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3917   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    0.3208    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0417   -1.7167    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8292   -2.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6792   -5.7667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  8  9  1  6     0  0
 10  1  2  0     0  0
 11 13  1  0     0  0
 12 17  1  0     0  0
 13 18  2  0     0  0
 14  3  2  0     0  0
 15  4  2  0     0  0
 16 29  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  5  1  0     0  0
 20  4  1  0     0  0
  6 21  1  6     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
  5 26  1  1     0  0
 27 21  1  0     0  0
 28  8  1  0     0  0
 29 31  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.79588001734407

><pIC50 value against TTDR00716>
7.79588001734407

$$$$

          11280715352D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    3.0417    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1500    1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -0.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7375    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375    1.9833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542   -5.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4667    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0375   -2.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3292   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 13  3  0     0  0
  8 12  3  0     0  0
  9  1  2  0     0  0
 10 11  1  0     0  0
 11 16  1  0     0  0
 12 23  1  0     0  0
 13 26  1  0     0  0
 14 10  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17 20  1  0     0  0
 18 10  2  0     0  0
 19 28  1  0     0  0
 20 29  2  0     0  0
 21 27  1  0     0  0
 22 11  2  0     0  0
 23 32  2  0     0  0
 24 15  1  0     0  0
 25 15  2  0     0  0
 26 33  2  0     0  0
 27 14  1  0     0  0
 28 21  2  0     0  0
 29 21  1  0     0  0
 30 20  1  0     0  0
 31 19  1  0     0  0
 32 22  1  0     0  0
 33 25  1  0     0  0
 34 24  2  0     0  0
 35  2  1  0     0  0
  3  6  2  0     0  0
 26 34  1  0     0  0
 18 23  1  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.82390874094432

><pIC50 value against TTDR00716>
6.82390874094432

$$$$

  SciTegic07091215302D

 33 38  0  0  0  0            999 V2000
   -1.8245    0.1904    0.0000 C   0  0
   -1.6838    1.0033    0.0000 C   0  0
   -2.5988   -0.0943    0.0000 C   0  0
   -1.1908   -0.3379    0.0000 C   0  0
   -1.2291    1.8376    0.0000 N   0  0
   -2.3175    1.5316    0.0000 C   0  0
   -2.7395   -0.9072    0.0000 C   0  0
   -3.2325    0.4340    0.0000 C   0  0
   -1.3314   -1.1508    0.0000 C   0  0
   -0.7151    1.1923    0.0000 C   0  0
   -0.7743    2.5259    0.0000 C   0  0
   -3.0918    1.2469    0.0000 C   0  0
   -2.1058   -1.4355    0.0000 C   0  0
   -0.6616   -1.6324    0.0000 O   0  0
    0.0574    1.4818    0.0000 C   0  0
    0.0209    2.3060    0.0000 C   0  0  2  0  0  0
    0.3189   -1.7545    0.0000 C   0  0
    0.6084   -2.5270    0.0000 C   0  0
    0.8432   -1.1175    0.0000 C   0  0
    1.7593    1.7353    0.0000 C   0  0
    1.4221   -2.6626    0.0000 C   0  0
    0.0840   -3.1640    0.0000 C   0  0
    1.6570   -1.2531    0.0000 C   0  0
    2.1939    1.0341    0.0000 C   0  0
    1.9465   -2.0257    0.0000 C   0  0
   -0.4403   -3.8009    0.0000 N   0  0
    2.1386   -0.5832    0.0000 C   0  0
    2.3271    0.2199    0.0000 N   0  0
    2.9271    1.4124    0.0000 C   0  0
    3.1426    0.0950    0.0000 C   0  0
    3.5134    0.8319    0.0000 N   0  0
   -1.0637    3.2985    0.0000 O   0  0
    1.0894    2.2169    0.0000 N   0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  2  5  1  0
  2  6  1  0
  3  7  1  0
  3  8  2  0
  4  9  2  0
 10  5  1  0
 11  5  1  0
 12  6  2  0
 13  7  2  0
 12  8  1  0
 13  9  1  0
  9 14  1  0
 10 15  1  0
 11 16  1  0
 11 32  2  0
 17 14  1  0
 16 15  1  0
 16 33  1  1
 17 18  2  0
 17 19  1  0
 18 21  1  0
 18 22  1  0
 19 23  2  0
 20 24  1  0
 20 33  1  0
 21 25  2  0
 22 26  3  0
 23 25  1  0
 23 27  1  0
 24 28  1  0
 24 29  2  0
 27 28  1  0
 30 28  1  0
 29 31  1  0
 30 31  2  0
M  END

><pIC50 value against TTDC00065>
8.45593195564972

><pIC50 value against TTDR00716>
8.45593195564972

$$$$

          11280715392D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -0.0958    0.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7667   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.0000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0417   -0.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3167   -1.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4542   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500    0.0583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8333    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0417    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5250    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875    1.2750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.6333    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 22  1  0     0  0
  1  5  1  0     0  0
  6 16  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13  7  1  0     0  0
 14 15  1  0     0  0
 15  5  1  0     0  0
 16 17  1  0     0  0
 17  5  1  0     0  0
 18  2  2  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21 29  1  0     0  0
 22 30  1  0     0  0
 23  9  1  0     0  0
 24 12  1  0     0  0
 25  2  1  0     0  0
 26 27  1  0     0  0
 27 10  2  0     0  0
 28 13  1  0     0  0
 29 28  1  0     0  0
 30 28  1  0     0  0
 31 26  1  0     0  0
 32 11  2  0     0  0
 33 12  1  0     0  0
 34 33  2  0     0  0
 24 23  1  0     0  0
  6 14  1  0     0  0
 34 32  1  0     0  0
 19 26  2  0     0  0
  4 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.08618614761628

><pIC50 value against TTDR00716>
6.08618614761628

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    6.4167   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -8.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -6.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -7.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7042   -7.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -7.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4667   -6.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    7.6542   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.9625    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  6  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  4  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 15  1  0     0  0
 14  4  1  0     0  0
 15 10  1  0     0  0
 16  2  1  0     0  0
 17 13  1  0     0  0
 18 22  1  0     0  0
 19  3  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 13 22  1  1     0  0
 23 16  1  0     0  0
  7 11  2  0     0  0
  6 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.43179827593301

><pIC50 value against TTDR00716>
7.43179827593301

$$$$

          11280715272D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    3.7250   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0500   -2.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.1583    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0375   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7000   -1.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5875   -0.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4042   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    0.0125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2458   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -3.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7250   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3667    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3500   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -1.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9667   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  9  1  0     0  0
  4  9  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9 18  1  1     0  0
 10  2  1  0     0  0
 11  3  2  0     0  0
 12 25  1  0     0  0
 13  3  1  0     0  0
 14 19  1  0     0  0
 15 20  2  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 29  1  0     0  0
  4 19  1  1     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 22 27  2  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 14  1  0     0  0
 28 11  1  0     0  0
 29  6  1  0     0  0
 30 16  2  0     0  0
 31 17  1  0     0  0
 32 16  1  0     0  0
 33 21  1  0     0  0
 34 21  1  0     0  0
 35 21  1  0     0  0
  8  7  1  0     0  0
 12 26  1  0     0  0
  5 11  1  0     0  0
 28 31  2  0     0  0
 15 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.31875876262441

><pIC50 value against TTDR00716>
5.31875876262441

$$$$

          11280715332D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    6.1125  -13.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9167  -13.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000  -14.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1667  -12.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625  -16.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417  -17.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0875  -16.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292  -13.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250  -17.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625  -14.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500  -13.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167  -16.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750  -12.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792  -15.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875  -14.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750  -15.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792  -14.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292  -17.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292  -12.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167  -12.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500  -19.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3792  -12.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500  -18.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292  -14.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292  -13.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750  -11.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750  -11.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292  -11.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542  -12.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292  -13.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667  -13.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5875  -12.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6 12  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  7  2  0     0  0
 10  8  2  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  3  1  0     0  0
 15  1  1  0     0  0
 16 15  1  0     0  0
 17  2  2  0     0  0
 18  9  1  0     0  0
 19 13  1  0     0  0
 20  4  1  0     0  0
 21 23  1  0     0  0
 22  8  1  0     0  0
 23 18  1  0     0  0
 24 10  1  0     0  0
 25 13  1  0     0  0
 26 20  2  0     0  0
 27 26  1  0     0  0
 28 19  1  0     0  0
 29 22  2  0     0  0
 30 25  2  0     0  0
 31 29  1  0     0  0
 32 30  1  0     0  0
 10  3  1  0     0  0
 24 31  2  0     0  0
 19 27  2  0     0  0
 32 28  2  0     0  0
  9  6  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.88605664769316

><pIC50 value against TTDR00716>
5.88605664769316

$$$$

          11280715362D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    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  2  1  0     0  0
  5  1  1  0     0  0
  6  9  2  0     0  0
  7 18  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  1  1  0     0  0
 13  2  2  0     0  0
 14 15  2  0     0  0
 15  7  1  0     0  0
 16  5  1  0     0  0
 17  8  2  0     0  0
 18 24  1  0     0  0
 19 12  2  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 10 22  1  1     0  0
 23 26  1  0     0  0
 24 19  1  0     0  0
 25  5  2  0     0  0
 26 22  1  0     0  0
 27 16  1  0     0  0
 28 16  2  0     0  0
 29 23  1  0     0  0
 30 25  1  0     0  0
 31 30  2  0     0  0
 11 20  2  0     0  0
 28 31  1  0     0  0
 14  6  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.67778070526608

><pIC50 value against TTDR00716>
9.67778070526608

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 28  0     0  0            999 V2000
    2.8792   -0.4500    0.0000 P   0  0  3  0  0  0           0  0  0
    2.3667   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417    0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9458   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0292   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7625   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5042   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2458   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4708   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3750   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5542   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6 13  2  0     0  0
  7 12  2  0     0  0
  8 11  2  0     0  0
  9  3  1  0     0  0
 10 16  2  0     0  0
 11 18  1  0     0  0
 12 19  1  0     0  0
 13 17  1  0     0  0
 14  1  1  0     0  0
 15  1  1  0     0  0
 16 24  1  0     0  0
 17 22  1  0     0  0
 18 21  1  0     0  0
 19 23  1  0     0  0
 20  9  1  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23 10  1  0     0  0
 24 20  1  0     0  0
 25  8  1  0     0  0
 26  8  1  0     0  0
 27  7  1  0     0  0
 28  6  1  0     0  0
 29 10  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.18045606445813

><pIC50 value against TTDR00716>
5.45593195564972

$$$$

          11280714502D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    4.7750   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -3.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5000   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -3.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -3.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2667   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3000   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -4.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2375   -3.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0125   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -3.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0625   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  3  2  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  7  2  0     0  0
  6 13  1  1     0  0
 14 15  1  0     0  0
 15 10  1  0     0  0
 16  8  2  0     0  0
 17 15  2  0     0  0
 18 20  1  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 27  1  0     0  0
 23  4  2  0     0  0
 24  8  1  0     0  0
 25 23  1  0     0  0
 26 13  1  0     0  0
 18 27  1  1     0  0
 28 25  2  0     0  0
 29 16  1  0     0  0
 30 26  1  0     0  0
 31 26  1  0     0  0
 32 24  2  0     0  0
 33 32  1  0     0  0
  9 17  1  0     0  0
 28 16  1  0     0  0
 29 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.26760624017703

><pIC50 value against TTDR00716>
7.26760624017703

$$$$

          11280715042D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    5.8750   -4.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5542   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1125   -9.6167    0.0000 N   0  3  0  0  0  0           0  0  0
    5.2292   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -4.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8250   -6.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8125   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875  -10.3500    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -7.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -9.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -8.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -3.2000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.3375   -3.0417    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.7750   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -8.5042    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 25  2  0     0  0
  5  1  1  0     0  0
  1  6  1  1     0  0
  7 16  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  5  1  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
 15  6  1  0     0  0
 16 17  1  0     0  0
 17  6  1  0     0  0
 18 10  2  0     0  0
 19  9  1  0     0  0
 20  8  2  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23  3  2  0     0  0
 24 32  2  0     0  0
 25 33  1  0     0  0
 26 19  2  0     0  0
 27 29  2  0     0  0
 28 13  1  0     0  0
 29 11  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 28  2  0     0  0
 14  7  1  0     0  0
 21 22  1  0     0  0
 27 18  1  0     0  0
 26 23  1  0     0  0
  4 24  1  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00065>
7.95860731484177

><pIC50 value against TTDR00716>
7.95860731484177

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    1.9917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7042   -3.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2417   -3.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1000   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7125   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -7.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9 15  1  0     0  0
 10 19  2  0     0  0
 11 22  1  0     0  0
 12 16  3  0     0  0
 13  5  1  0     0  0
 14  1  2  0     0  0
 15  8  2  0     0  0
 16 11  1  0     0  0
 17  9  1  0     0  0
 18  2  2  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21  8  1  0     0  0
 22 21  2  0     0  0
 23  4  1  0     0  0
  3 24  1  1     0  0
 25  3  1  0     0  0
  4 26  1  6     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  6  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 20  2  0     0  0
 33 25  1  0     0  0
 34 33  1  0     0  0
  7 13  2  0     0  0
 11  9  2  0     0  0
 30 10  1  0     0  0
 34 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.38721614328026

><pIC50 value against TTDR00716>
9.38721614328026

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -6.0917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  9  2  0     0  0
 13 23  2  0     0  0
 14  7  1  0     0  0
 15 12  1  0     0  0
 16 10  1  0     0  0
 17 15  1  0     0  0
 18  9  1  0     0  0
 19  6  2  0     0  0
 20  8  2  0     0  0
 21 18  2  0     0  0
 22 27  2  0     0  0
 23 28  1  0     0  0
 24 21  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 16  1  0     0  0
 28 16  2  0     0  0
 29 19  1  0     0  0
 30 29  2  0     0  0
  8  3  1  0     0  0
 20 30  1  0     0  0
 15 24  2  0     0  0
 22 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.76447155309245

><pIC50 value against TTDR00716>
6.76447155309245

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.8417    0.1958    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1292    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3000   -1.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4167    0.1958    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0208   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -3.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5292    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3000   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1292   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1292    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    2.1208    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7333   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7333    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 20  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14 19  1  0     0  0
 15  8  1  0     0  0
 16 21  3  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19  2  1  0     0  0
 20  5  2  0     0  0
 21 29  1  0     0  0
 22 26  1  0     0  0
 23  6  2  0     0  0
 24  9  2  0     0  0
 25  7  2  0     0  0
 26 14  2  0     0  0
 27 14  1  0     0  0
 28 27  2  0     0  0
 29 25  1  0     0  0
 30 29  2  0     0  0
 31  8  1  0     0  0
 32  9  1  0     0  0
 33 24  1  0     0  0
 34 32  2  0     0  0
 35 34  1  0     0  0
 35 33  2  0     0  0
 22 28  1  0     0  0
  6  3  1  0     0  0
 30 23  1  0     0  0
 10 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.15490195998574

><pIC50 value against TTDR00716>
9.15490195998574

$$$$

          11280715252D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
   -2.8208    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708    2.5250    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7208    3.8583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1083    2.4583    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1000    1.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1250    3.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625    4.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3833   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9083    3.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500    4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 12  3  0     0  0
  8 11  3  0     0  0
  9  1  2  0     0  0
 10 14  2  0     0  0
 11 20  1  0     0  0
 12 25  1  0     0  0
 13  4  1  0     0  0
 14 15  1  0     0  0
 15  5  1  0     0  0
 16 10  1  0     0  0
 17 10  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 20 26  1  0     0  0
 21 13  2  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24 19  2  0     0  0
 25 28  1  0     0  0
 26 23  2  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29  2  1  0     0  0
 30 24  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
  6  3  2  0     0  0
 25 27  2  0     0  0
 17 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.88605664769316

><pIC50 value against TTDR00716>
8.88605664769316

$$$$

          11280715262D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    2.9792   -4.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -5.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9792   -3.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6792   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0042   -6.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -3.9167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6667   -2.4500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3917   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -3.5042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
  8 12  2  0     0  0
  9  4  1  0     0  0
 10  9  1  0     0  0
 11  1  1  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 17  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24 26  1  0     0  0
 25 14  1  0     0  0
 26 15  2  0     0  0
  2  5  2  0     0  0
  8 16  1  0     0  0
 19 22  1  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.27572413039921

><pIC50 value against TTDR00716>
5.27572413039921

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   -0.9583    0.5458    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4458    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6750   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5750   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7708    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6625    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    1.5333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3792   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  6     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8 21  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19  7  1  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22 11  1  0     0  0
 23 24  1  0     0  0
 24  9  2  0     0  0
 25 23  1  0     0  0
 26 28  1  0     0  0
 27  8  1  0     0  0
 28 30  1  0     0  0
 29 10  2  0     0  0
 30 22  1  0     0  0
 31 12  1  0     0  0
 32 31  2  0     0  0
 20 19  1  0     0  0
  4 16  1  0     0  0
 32 29  1  0     0  0
 17 23  2  0     0  0
 26  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.22184874961636

><pIC50 value against TTDR00716>
6.22184874961636

$$$$

          11280715162D 1   1.00000     0.00000     0

 67 67  0     0  0            999 V2000
   -0.9083   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -0.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5125   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -3.1792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6208   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5875   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    1.3583    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2708   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4208   -3.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -3.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0167    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -3.1792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9208   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2083    0.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1333   -3.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7292   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542   -3.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0167   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -1.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2250    0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4208   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4208   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    1.3583    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7000    1.7708    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2708   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3 17  1  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  6 22  1  0     0  0
  7 31  1  0     0  0
  8 14  1  0     0  0
  9  1  1  0     0  0
 10 23  1  0     0  0
 11 21  1  0     0  0
 12  2  2  0     0  0
 13  6  1  0     0  0
 14 34  1  0     0  0
 15 19  2  0     0  0
 16 24  1  0     0  0
 17  1  1  0     0  0
 18 25  1  0     0  0
 19 39  1  0     0  0
 20 37  1  0     0  0
 21  7  1  0     0  0
 22  3  1  0     0  0
 23 18  1  0     0  0
 24 11  1  0     0  0
 25 20  1  0     0  0
 26  1  2  0     0  0
 27  4  2  0     0  0
 28  5  2  0     0  0
 29 10  2  0     0  0
 30  7  2  0     0  0
 31 53  1  0     0  0
 32  6  2  0     0  0
 33 16  2  0     0  0
 34 42  1  0     0  0
 35 20  2  0     0  0
 36 15  1  0     0  0
 37 43  1  0     0  0
 38 36  1  0     0  0
 39 13  1  0     0  0
 40 41  2  0     0  0
 41 59  1  0     0  0
 42 50  1  0     0  0
 43 19  1  0     0  0
 44  9  1  0     0  0
 45  4  1  0     0  0
 46  5  1  0     0  0
 47 10  1  0     0  0
 48 14  1  0     0  0
 49 16  1  0     0  0
 50 44  1  0     0  0
 51 52  1  0     0  0
 52 54  1  0     0  0
 53 51  1  0     0  0
 54 40  1  0     0  0
 55 12  1  0     0  0
 56  8  1  0     0  0
 57 25  1  0     0  0
 58 23  1  0     0  0
 59 63  1  0     0  0
 60 34  1  0     0  0
 61 36  1  0     0  0
 62 44  1  0     0  0
 63 66  1  0     0  0
 64 53  1  0     0  0
 65 54  1  0     0  0
 66 62  1  0     0  0
 67 57  1  0     0  0
 12 38  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.63827216398241

><pIC50 value against TTDR00716>
6.63827216398241

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.8167    0.2083    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5042    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    0.6208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5375    1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3250   -1.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3917    0.2125    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0458   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -3.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3500   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3333   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    1.0333    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3250    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958    1.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1042   -0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -0.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    2.1458    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7583   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6  3  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9 10  1  0     0  0
 10 17  1  0     0  0
 11  7  1  0     0  0
 12 24  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  4  2  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18 23  1  0     0  0
 19 11  1  0     0  0
 20 25  3  0     0  0
 21  1  2  0     0  0
 22  1  2  0     0  0
 23  3  1  0     0  0
 24  7  2  0     0  0
 25 32  1  0     0  0
 26 29  1  0     0  0
 27  9  2  0     0  0
 28 10  2  0     0  0
 29 18  2  0     0  0
 30 18  1  0     0  0
 31 30  2  0     0  0
 32 28  1  0     0  0
 33 32  2  0     0  0
 34 11  1  0     0  0
 35 16  1  0     0  0
 16 15  1  0     0  0
 26 31  1  0     0  0
  9  5  1  0     0  0
 33 27  1  0     0  0
 12 19  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.22184874961636

><pIC50 value against TTDR00716>
9.22184874961636

$$$$

          11280715242D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    7.9792   -8.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8042   -8.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -9.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0917   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -8.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2167   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125  -10.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000  -10.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -9.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7417   -7.7792    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4250   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -9.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -9.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4542   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -7.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -9.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4500   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2667   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2667   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  8  1  0     0  0
  5 18  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12 15  3  0     0  0
 13  9  1  0     0  0
 14  4  2  0     0  0
 15 21  1  0     0  0
 16  3  1  0     0  0
 17  1  1  0     0  0
 18 17  1  0     0  0
 19  2  2  0     0  0
 20 11  1  0     0  0
 21 25  1  0     0  0
 22 16  1  0     0  0
 23  6  1  0     0  0
 24 26  1  0     0  0
 25 27  2  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 11  1  0     0  0
 29 23  2  0     0  0
 13 30  1  1     0  0
 31 29  1  0     0  0
 32 20  1  0     0  0
 33 30  1  0     0  0
 34 33  1  0     0  0
 35 28  2  0     0  0
 36 34  1  0     0  0
 37 35  1  0     0  0
 13  5  1  0     0  0
 20 31  2  0     0  0
 37 32  2  0     0  0
 10  7  2  0     0  0
 24 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.67778070526608

><pIC50 value against TTDR00716>
7.67778070526608

$$$$

          11280715272D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
    1.0500   -2.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7000   -2.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4042   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.4042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7250   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -3.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7250   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1250   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -0.2667    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2458   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.8875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8 13  1  0     0  0
  9 14  2  0     0  0
  6 10  1  1     0  0
 11  7  1  0     0  0
 12  3  1  0     0  0
  2 13  1  1     0  0
 14  8  1  0     0  0
 15  4  1  0     0  0
 16 10  1  0     0  0
 17  5  1  0     0  0
 18 17  2  0     0  0
 19 20  2  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 12  2  0     0  0
 23 22  1  0     0  0
 24 22  1  0     0  0
  6  4  1  0     0  0
 23 15  2  0     0  0
  9 19  1  0     0  0
 18 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.63827216398241

><pIC50 value against TTDR00716>
5.63827216398241

$$$$

          11280715402D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.9792   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    1.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9792   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  6  2  0     0  0
 11  8  1  0     0  0
 12 18  1  0     0  0
 13 11  1  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 22  2  0     0  0
 19  9  2  0     0  0
 20  9  1  0     0  0
 21 13  2  0     0  0
 22 13  1  0     0  0
 23 16  1  0     0  0
 24 14  1  0     0  0
 25 24  2  0     0  0
 26 19  1  0     0  0
 27 20  2  0     0  0
 28 27  1  0     0  0
  7  3  1  0     0  0
 15 25  1  0     0  0
 26 28  2  0     0  0
 17 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.69897000433602

><pIC50 value against TTDR00716>
7.69897000433602

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    6.0167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -3.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -3.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -3.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3000   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667   -4.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2375   -3.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    8.4917   -3.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0625   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.3917    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  5  1  0     0  0
  7  2  2  0     0  0
  8  3  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
  5 12  1  1     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15  7  1  0     0  0
 16 17  1  0     0  0
 17 13  1  0     0  0
 18  6  1  0     0  0
 19 16  1  0     0  0
 20 22  1  0     0  0
 21 12  1  0     0  0
 16 22  1  1     0  0
 23 10  2  0     0  0
 24 10  1  0     0  0
 25 18  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 29  1  0     0  0
  8 14  1  0     0  0
 28 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.13667713987954

><pIC50 value against TTDR00716>
7.76955107862173

$$$$

          11280715502D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    7.0945   -0.6798    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2816   -1.4871    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0728   -1.7248    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6932   -0.1183    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6763   -1.1566    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4843   -0.3545    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9946    0.3056    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4379   -1.5099    0.0000 C   0  0  3  0  0  0           0  0  0
    9.8224    0.3199    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3458   -0.3256    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1741   -1.1354    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7926   -1.6890    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5789   -1.4304    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7499   -0.6145    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1293   -0.0664    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4379   -2.3334    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7338   -2.7505    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7403   -3.5722    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4642   -3.9740    0.0000 N   0  0  3  0  0  0           0  0  0
   10.1731   -3.5502    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1609   -2.7291    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4642   -4.7976    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1800   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3078   -0.4428    0.0000 Br  0  0  0  0  0  0           0  0  0
   12.5305   -0.3537    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.8836   -3.9621    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8836   -4.7835    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6037   -3.5470    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3157   -3.9573    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0276   -3.5446    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7346   -3.9603    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4491   -3.5506    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4513   -2.7259    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7339   -2.3130    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0238   -2.7261    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7547   -5.2105    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0427   -4.8003    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3309   -5.2087    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6169   -4.7973    0.0000 C   0  0  0  0  0  0           0  0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
 36 37  1  0     0  0
  6  4  2  0     0  0
 37 38  1  0     0  0
  7  9  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.24412514432751

><pIC50 value against TTDR00716>
8.24412514432751

$$$$

          11280715392D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   -0.7333    0.5708    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.8875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6333   -0.0167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4500   -1.2000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3500   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4042    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.6917   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2708    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4500    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5792   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500    1.5583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0375    1.1458    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7250   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.3000    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  6  1  0     0  0
  5  1  1  0     0  0
  6 23  1  0     0  0
  1  7  1  0     0  0
  8 16  1  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15  7  1  0     0  0
 16 17  1  0     0  0
 17  7  1  0     0  0
 18  4  2  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21  9  2  0     0  0
 22 32  1  0     0  0
 23 33  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26  4  1  0     0  0
 27  3  2  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 12  2  0     0  0
 31 13  1  0     0  0
 32 31  1  0     0  0
 33 31  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
 36 26  1  0     0  0
 37 36  1  0     0  0
 38 37  1  0     0  0
  8 14  1  0     0  0
 24 25  1  0     0  0
 29 19  2  0     0  0
 28 27  1  0     0  0
  6 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7

><pIC50 value against TTDR00716>
7

$$$$

          11280714592D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    2.5542   -2.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7750   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2083   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7625   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6125   -0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0083   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4  9  2  0     0  0
  5 17  1  0     0  0
  6  5  2  0     0  0
  7 18  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10 23  1  0     0  0
 11 12  3  0     0  0
 12 10  1  0     0  0
 13  2  2  0     0  0
 14 30  1  0     0  0
 15  1  1  0     0  0
 16  8  1  0     0  0
 17 16  2  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 20 25  1  0     0  0
 21  3  2  0     0  0
 22 24  1  0     0  0
 23 27  2  0     0  0
 24 26  2  0     0  0
 25  2  1  0     0  0
 26 16  1  0     0  0
 27 19  1  0     0  0
 28  6  1  0     0  0
 29 31  1  0     0  0
 30 29  1  0     0  0
 31 20  1  0     0  0
 32 33  1  0     0  0
 33 22  2  0     0  0
 13  4  1  0     0  0
 10  7  2  0     0  0
 22  5  1  0     0  0
  3  6  1  0     0  0
 32 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.63827216398241

><pIC50 value against TTDR00716>
8.63827216398241

$$$$

          11280715512D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
   -4.3364   -7.4055    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0326   -6.1698    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8383   -5.9923    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2561   -6.7036    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7086   -7.3209    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9526   -6.9909    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2260   -6.3430    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0484   -5.3454    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0808   -3.6987    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7897   -4.1290    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7711   -4.9517    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3582   -4.0987    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3440   -4.9210    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3740   -5.3181    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0785   -4.8941    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0603   -4.0687    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -3.6753    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0864   -6.7010    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1682   -5.2362    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8862   -8.1267    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5038   -7.4187    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6569   -8.1723    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4648   -8.3605    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5296   -9.2020    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7694   -9.5104    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2292   -8.8798    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2412   -7.4087    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4763   -7.0015    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1855   -7.4237    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9025   -7.0172    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9090   -6.1914    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1928   -5.7737    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4787   -6.1826    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6267   -5.7829    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3394   -6.2001    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3329   -7.0257    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0447   -7.4429    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7634   -7.0343    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7658   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0535   -5.7907    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  8 13  2  0     0  0
 31 34  1  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
 17 12  1  0     0  0
 35 36  2  0     0  0
  3  4  1  0     0  0
 36 37  1  0     0  0
  4 18  1  0     0  0
 37 38  2  0     0  0
 12  9  2  0     0  0
 38 39  1  0     0  0
  3 19  2  0     0  0
 39 40  2  0     0  0
 40 35  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.1249387366083

><pIC50 value against TTDR00716>
9.1249387366083

$$$$

          11280715072D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
    6.6500   -4.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1667   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -4.7500    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6875   -5.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6125   -4.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1292   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -8.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6500   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -7.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.0500    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7250   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -4.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -5.9500    0.0000 S   0  0  0  0  0  0           0  0  0
    8.2125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -8.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  3  8  1  1     0  0
  9  6  1  0     0  0
 10 19  1  0     0  0
 11 14  1  0     0  0
 12  5  1  0     0  0
 13 12  1  0     0  0
 14  7  1  0     0  0
  6 15  1  1     0  0
 16  2  2  0     0  0
 17 10  1  0     0  0
 18  4  2  0     0  0
 19 22  1  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 14 22  1  1     0  0
 23  9  1  0     0  0
 24 23  1  0     0  0
 25 11  1  0     0  0
 26 24  1  0     0  0
 27 30  1  0     0  0
 28 13  2  0     0  0
 29 12  2  0     0  0
 24 30  1  6     0  0
 31 15  1  0     0  0
 32 15  1  0     0  0
 33 15  1  0     0  0
 34 17  1  0     0  0
 35 17  1  0     0  0
 36 29  1  0     0  0
 37 36  2  0     0  0
  8 13  1  0     0  0
 37 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.74472749489669

><pIC50 value against TTDR00716>
8.74472749489669

$$$$

          11280715172D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.2917   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9625   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6000   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3500   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8 13  1  0     0  0
  9 14  1  0     0  0
 10  4  2  0     0  0
 11  9  1  0     0  0
 12 11  2  0     0  0
 13  9  2  0     0  0
 14  3  1  0     0  0
 15  7  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18  4  1  0     0  0
 19 10  1  0     0  0
 20 18  2  0     0  0
 21 20  1  0     0  0
 22 16  1  0     0  0
 23 17  1  0     0  0
 24 19  2  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
  6  3  1  0     0  0
 16 21  2  0     0  0
 12  8  1  0     0  0
 22 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.30102999566398

><pIC50 value against TTDR00716>
6.30102999566398

$$$$

          11280715122D 1   1.00000     0.00000     0

 58 61  0     1  0            999 V2000
    5.5875   -2.1042    0.0000 N   0  0  3  0  0  0           0  0  0
   12.0167   -2.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6917   -1.5667    0.0000 C   0  0  2  0  0  0           0  0  0
   12.9042   -1.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7875   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8167   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1042   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7917   -1.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -1.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0292   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8917   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5667   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.4000    0.0000 C   0  0  2  0  0  0           0  0  0
   15.5875   -2.4000    0.0000 C   0  0  2  0  0  0           0  0  0
   13.6292   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9750   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8917   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7542   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2792   -6.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    9.3167   -6.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    0.2417   -2.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3625   -2.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1542   -4.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2667   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0042   -5.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5917   -5.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9667    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1917   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8000   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1750   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  3  5  1  6     0  0
  4  6  1  1     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11 42  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15 22  1  0     0  0
 16 21  1  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 17  2  0     0  0
 20 18  2  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23  6  2  0     0  0
 24  5  2  0     0  0
 25 11  2  0     0  0
 26 12  2  0     0  0
 27 15  2  0     0  0
 28 16  2  0     0  0
 29 38  1  0     0  0
 30 29  1  0     0  0
 31 16  1  0     0  0
 32 15  1  0     0  0
 22 33  1  6     0  0
 21 34  1  1     0  0
 35 41  1  0     0  0
 36 48  1  0     0  0
 37 30  1  0     0  0
 38 47  1  0     0  0
 39 50  1  0     0  0
 40 49  1  0     0  0
 41 12  1  0     0  0
 42 36  1  0     0  0
 43 18  1  0     0  0
 44 20  1  0     0  0
 45 19  1  0     0  0
 46 17  1  0     0  0
 47 35  1  0     0  0
 48 37  1  0     0  0
 49 34  1  0     0  0
 50 33  1  0     0  0
 51 39  1  0     0  0
 52 40  1  0     0  0
 53 31  1  0     0  0
 54 32  1  0     0  0
 55 57  1  0     0  0
 56 58  1  0     0  0
 57 46  2  0     0  0
 58 43  2  0     0  0
 20 14  1  0     0  0
 56 44  2  0     0  0
 19 13  1  0     0  0
 55 45  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.83863199776503

><pIC50 value against TTDR00716>
6.83863199776503

$$$$

          11280715152D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    2.1625   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4875   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0542    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  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 18  1  0     0  0
 11 19  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 11  1  0     0  0
 15 13  1  0     0  0
 16 14  2  0     0  0
 17  5  1  0     0  0
 18 11  2  0     0  0
 19  4  1  0     0  0
 20  5  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 23  1  0     0  0
 26  8  1  0     0  0
 27  9  1  0     0  0
 28 12  1  0     0  0
 29 13  1  0     0  0
 30 25  1  0     0  0
 31 26  2  0     0  0
 32 27  2  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
  7  4  1  0     0  0
 24 25  2  0     0  0
 15 12  2  0     0  0
 16 10  1  0     0  0
 29 33  2  0     0  0
 28 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.32790214206428

><pIC50 value against TTDR00716>
6.32790214206428

$$$$

          11280715152D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    2.6375   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2667   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7000   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2250   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0625   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9 11  3  0     0  0
 10  5  2  0     0  0
 11 21  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  1  2  0     0  0
 16 17  1  0     0  0
 20 17  1  1     0  0
 18 14  1  0     0  0
 19  8  1  0     0  0
 20 12  1  0     0  0
 21 25  1  0     0  0
 22 13  1  0     0  0
 23  4  2  0     0  0
 24 26  1  0     0  0
 25 27  2  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28  8  2  0     0  0
 29 23  1  0     0  0
 30 29  2  0     0  0
 31 19  2  0     0  0
 32 28  1  0     0  0
 33 32  2  0     0  0
 20 18  1  0     0  0
 30 19  1  0     0  0
 33 31  1  0     0  0
  6  7  2  0     0  0
 21 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.95860731484177

><pIC50 value against TTDR00716>
7.95860731484177

$$$$

  SciTegic01161211242D

 31 31  0  0  0  0            999 V2000
   -2.5971    1.5036    0.0000 N   0  0
   -3.8990    0.7569    0.0000 C   0  0
    2.5973   -1.5031    0.0000 C   0  0
    1.2990   -0.7500    0.0000 N   0  0
   -2.5951    3.0043    0.0000 C   0  0  2  0  0  0
   -3.8941    3.7560    0.0000 C   0  0
    2.5951   -3.0039    0.0000 C   0  0
   -1.2990    0.7500    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
   -4.9363    1.3602    0.0000 O   0  0
   -3.9042   -0.7439    0.0000 C   0  0
    3.6375   -0.9049    0.0000 O   0  0
   -3.8926    4.9560    0.0000 O   0  0
    1.5548   -3.6021    0.0000 N   0  0
   -1.2941    3.7526    0.0000 C   0  0
   -5.1951    3.0077    0.0000 O   0  0
    3.8916   -4.9570    0.0000 S   0  0
    1.3058    3.7493    0.0000 S   0  0
    6.3982   -0.0005    0.0000 Cl  0  0
    3.8933   -3.7570    0.0000 C   0  0
    0.0049    3.0010    0.0000 C   0  0
   -5.2043   -1.4921    0.0000 C   0  0
   -2.6063   -1.4959    0.0000 C   0  0
    2.3445    3.1482    0.0000 C   0  0
   -6.2337    3.6087    0.0000 C   0  0
   -2.6085   -2.9959    0.0000 C   0  0
   -5.2066   -2.9921    0.0000 C   0  0
   -3.9086   -3.7440    0.0000 C   0  0
  1  2  1  0
  3  4  1  0
  1  5  1  0
  5  6  1  6
  3  7  1  0
  1  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  1  0
 10 11  1  0
  4 12  1  0
  9 12  1  0
  2 13  2  0
  2 14  1  0
  3 15  2  0
  6 16  2  0
  7 17  1  0
  5 18  1  0
  6 19  1  0
  7 23  1  0
 20 23  1  0
 18 24  1  0
 21 24  1  0
 14 25  1  0
 14 26  2  0
 21 27  1  0
 19 28  1  0
 26 29  1  0
 25 30  2  0
 29 31  2  0
 30 31  1  0
M  END

><pIC50 value against TTDC00065>
7.69897000433602

><pIC50 value against TTDR00716>
7.69897000433602

$$$$

          11280715442D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -2.9833    0.6750    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2333    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208    2.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0833   -2.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3083    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1500   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000    1.0125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0542    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -1.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  2  0     0  0
  4  5  1  0     0  0
  5 15  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 12  3  0     0  0
  9 13  3  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 20  1  0     0  0
 13 21  1  0     0  0
 14  1  1  0     0  0
 15 16  1  0     0  0
 16 11  1  0     0  0
 17  4  2  0     0  0
 18  6  1  0     0  0
 19  5  2  0     0  0
 20 24  2  0     0  0
 21 26  2  0     0  0
 22 14  1  0     0  0
 23 18  2  0     0  0
 24 19  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 22  2  0     0  0
 29  6  2  0     0  0
 30 23  1  0     0  0
 31 29  1  0     0  0
 32 16  1  0     0  0
 33 31  2  0     0  0
 34 30  1  0     0  0
 35 34  1  0     0  0
 10  3  1  0     0  0
 25 21  1  0     0  0
 17 20  1  0     0  0
 23 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
10.5228787452803

><pIC50 value against TTDR00716>
10.5228787452803

$$$$

          11280715292D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    0.3917   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8542   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -3.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3500   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9250   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542    0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167    0.0458    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0417    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 14  1  0     0  0
  5  7  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 11  3  0     0  0
  9  2  2  0     0  0
 10  6  1  0     0  0
 11 20  1  0     0  0
 12 22  2  0     0  0
 13  1  1  0     0  0
 14 19  2  0     0  0
 15  2  1  0     0  0
 16  4  1  0     0  0
 17 15  1  0     0  0
 18  6  2  0     0  0
 19 17  1  0     0  0
 20 25  2  0     0  0
 21 13  1  0     0  0
 22 19  1  0     0  0
 23 10  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 21  1  0     0  0
 27 21  2  0     0  0
 28 23  1  0     0  0
 29 16  1  0     0  0
 30 16  2  0     0  0
 31 28  1  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
 34 29  2  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 33  2  0     0  0
 38 35  1  0     0  0
  9  5  1  0     0  0
 24 20  1  0     0  0
  4  3  2  0     0  0
 37 34  1  0     0  0
 36 38  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.50863830616573

><pIC50 value against TTDR00716>
5.50863830616573

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5917   -0.1125    0.0000 N   0  3  0  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3667    0.6083    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4 22  2  0     0  0
  5  2  1  0     0  0
  6 18  1  0     0  0
  7  2  1  0     0  0
  8  5  2  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13  1  2  0     0  0
 14  7  2  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 26  1  0     0  0
 23 25  2  0     0  0
 24 14  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27 28  1  0     0  0
 28 10  2  0     0  0
 29 27  1  0     0  0
 30 11  2  0     0  0
 31 14  1  0     0  0
 32 31  2  0     0  0
 17  6  1  0     0  0
  4 23  1  0     0  0
 24 20  1  0     0  0
 32 30  1  0     0  0
 19 27  2  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00065>
5.74472749489669

><pIC50 value against TTDR00716>
5.74472749489669

$$$$

          11280715022D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    3.0667   -2.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4042   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7292   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -1.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1750   -5.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4000   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625    0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292    0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 15  1  0     0  0
  7  2  2  0     0  0
  8 10  1  0     0  0
  9 13  3  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  5  1  0     0  0
 13 22  1  0     0  0
 14  5  2  0     0  0
 15 21  1  0     0  0
 16 20  1  0     0  0
 17 12  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22 25  2  0     0  0
 23 11  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 23  1  0     0  0
 27 23  2  0     0  0
 28  4  1  0     0  0
 29 30  1  0     0  0
 30 19  1  0     0  0
 31 18  2  0     0  0
 32 19  2  0     0  0
 33 29  1  0     0  0
 34 35  2  0     0  0
 35 31  1  0     0  0
  7  3  1  0     0  0
 24 22  1  0     0  0
  6 16  1  0     0  0
 34 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.49894073778225

><pIC50 value against TTDR00716>
8.49894073778225

$$$$

          11280715402D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    6.6917   -1.0125    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5500   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125   -2.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8292   -1.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1000   -2.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8292    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -3.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2792    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8167   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -0.0250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 22  1  0     0  0
  1  5  1  0     0  0
  6 16  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13  7  1  0     0  0
 14 15  1  0     0  0
 15  5  1  0     0  0
 16 17  1  0     0  0
 17  5  1  0     0  0
 18  2  2  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21 29  1  0     0  0
 22 30  1  0     0  0
 23  9  1  0     0  0
 24  2  1  0     0  0
 25 12  1  0     0  0
 26 27  1  0     0  0
 27 10  2  0     0  0
 28 13  1  0     0  0
 29 28  1  0     0  0
 30 28  1  0     0  0
 31 26  1  0     0  0
 32 11  2  0     0  0
 33 12  1  0     0  0
 34 24  1  0     0  0
 35 33  2  0     0  0
 25 23  1  0     0  0
  6 14  1  0     0  0
 35 32  1  0     0  0
 19 26  2  0     0  0
  4 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.97881070093006

><pIC50 value against TTDR00716>
5.97881070093006

$$$$

          11280715022D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    4.3042   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9083    1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0833    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.1208    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8250   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    2.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6125   -1.3000    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1625    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3500    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -3.4750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1625    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250    3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6 21  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  6  1  0     0  0
 16 18  2  0     0  0
 17  5  2  0     0  0
 18 20  1  0     0  0
 19 13  2  0     0  0
 20  6  1  0     0  0
 21 19  1  0     0  0
 22 23  1  0     0  0
 23 25  2  0     0  0
 24  5  1  0     0  0
 25 18  1  0     0  0
  9 26  1  6     0  0
 27 30  1  0     0  0
 28  7  2  0     0  0
 29 28  1  0     0  0
 30 26  1  0     0  0
 31 29  2  0     0  0
 32 14  2  0     0  0
 33 22  2  0     0  0
 34 27  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 19 31  1  0     0  0
 10  8  1  0     0  0
 22 14  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.25963731050576

><pIC50 value against TTDR00716>
7.25963731050576

$$$$

          11280715392D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12 13  2  0     0  0
 13  9  1  0     0  0
 14 16  2  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
 17  6  2  0     0  0
 18  8  2  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25 17  1  0     0  0
 26 25  2  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
  8  3  1  0     0  0
 18 26  1  0     0  0
 28 29  2  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.39794000867204

><pIC50 value against TTDR00716>
6.39794000867204

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    2.1625   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5333   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -4.9792    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.4875   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 14  1  0     0  0
  9 15  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  9  2  0     0  0
 15  3  1  0     0  0
 16  4  2  0     0  0
 17 10  1  0     0  0
 18 11  2  0     0  0
 19 17  2  0     0  0
 20  5  2  0     0  0
 21 19  1  0     0  0
 22 10  2  0     0  0
 23 11  1  0     0  0
 24 20  1  0     0  0
 25 22  1  0     0  0
 26 24  2  0     0  0
 27 25  2  0     0  0
 28 18  1  0     0  0
 29 23  2  0     0  0
 30 29  1  0     0  0
  7  3  1  0     0  0
 19 27  1  0     0  0
 26 18  1  0     0  0
 13  8  1  0     0  0
 28 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.82390874094432

><pIC50 value against TTDR00716>
6.82390874094432

$$$$

          11280715502D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
    8.9294   -2.8411    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5074   -2.2631    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7152   -3.0531    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7721    1.0624    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9591    0.2554    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7501    0.0178    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3706    1.6238    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3535    0.5858    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1615    1.3876    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6717    2.0476    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1149    0.2325    0.0000 C   0  0  3  0  0  0           0  0  0
   11.4992    2.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0225    1.4165    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8509    0.6068    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4692    0.0535    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2552    0.3120    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4262    1.1276    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8058    1.6756    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1149   -0.5907    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4109   -1.0078    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4174   -1.8291    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1411   -2.2310    0.0000 N   0  0  3  0  0  0           0  0  0
   11.8499   -1.8072    0.0000 C   0  0  3  0  0  0           0  0  0
   11.8377   -0.9863    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1411   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8568   -3.4690    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9857    1.2993    0.0000 Br  0  0  0  0  0  0           0  0  0
   14.2066    1.3885    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.5602   -2.2189    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5602   -3.0401    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2801   -1.8041    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9918   -2.2142    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7035   -1.8017    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4104   -2.2171    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1246   -1.8077    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1268   -0.9831    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4097   -0.5704    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6998   -0.9834    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4278   -3.4654    0.0000 N   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  7  4  1  0     0  0
 22 25  1  0     0  0
 25 26  2  0     0  0
 13 14  2  0     0  0
  4 27  1  0     0  0
  5  6  1  0     0  0
 17 28  1  0     0  0
 14 15  1  0     0  0
 23 29  1  0     0  0
  8  9  1  0     0  0
 29 30  2  0     0  0
 15 16  2  0     0  0
 29 31  1  0     0  0
  6  8  2  0     0  0
 31 32  1  0     0  0
 16 17  1  0     0  0
 32 33  1  0     0  0
  9 10  1  0     0  0
 33 34  2  0     0  0
 17 18  2  0     0  0
 34 35  1  0     0  0
 18 13  1  0     0  0
 35 36  2  0     0  0
  4  5  2  0     0  0
 36 37  1  0     0  0
 11 19  1  0     0  0
 37 38  2  0     0  0
 38 33  1  0     0  0
 19 20  1  0     0  0
  8 11  1  0     0  0
  9  7  2  0     0  0
 10 12  1  0     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
  1  3  1  0     0  0
 25 39  1  0     0  0
 39  3  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.29242982390206

><pIC50 value against TTDR00716>
7.29242982390206

$$$$

  SciTegic01161211262D

 26 25  0  0  0  0            999 V2000
    9.9792   -2.9125    0.0000 P   0  0
    8.5417   -2.9125    0.0000 P   0  0
    9.2542   -3.3250    0.0000 O   0  0
   10.9417   -2.9042    0.0000 O   0  0
    9.9500   -3.8042    0.0000 O   0  0
    8.5417   -3.9000    0.0000 O   0  0
    5.6917   -2.9125    0.0000 C   0  0
    9.9792   -2.0875    0.0000 O   0  0
    8.5417   -2.0875    0.0000 O   0  0
    6.4042   -3.3250    0.0000 C   0  0
    7.8292   -3.3250    0.0000 O   0  0
    2.8292   -2.9125    0.0000 C   0  0
   -0.0333   -2.9125    0.0000 C   0  0
    0.6792   -3.3250    0.0000 C   0  0
    3.5417   -3.3250    0.0000 C   0  0
    5.6792   -2.3000    0.0000 C   0  0
    7.1167   -2.9125    0.0000 C   0  0
    4.2542   -2.9125    0.0000 C   0  0
    1.4042   -2.9125    0.0000 C   0  0
    4.9667   -3.3250    0.0000 C   0  0
    2.1167   -3.3250    0.0000 C   0  0
   -0.7458   -3.3250    0.0000 C   0  0
   -0.0333   -2.0875    0.0000 C   0  0
    2.8292   -2.0875    0.0000 C   0  0
    5.1542   -1.9917    0.0000 C   0  0
    6.2167   -1.9875    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7 10  2  0
  8  1  2  0
  9  2  2  0
 10 17  1  0
 11  2  1  0
 12 15  2  0
 13 14  2  0
 14 19  1  0
 15 18  1  0
 16  7  1  0
 17 11  1  0
 18 20  1  0
 19 21  1  0
 20  7  1  0
 21 12  1  0
 22 13  1  0
 23 13  1  0
 24 12  1  0
 25 16  1  0
 26 16  1  0
M  END

><pIC50 value against TTDC00065>
7.45593195564972

><pIC50 value against TTDR00716>
7.45593195564972

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    2.3542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6042   -0.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8375    0.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4542    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7875   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0500    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3125   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 14  1  0     0  0
  7  1  1  0     0  0
  8 15  1  0     0  0
  9  7  1  0     0  0
 10 19  2  0     0  0
 11 22  1  0     0  0
 12 16  3  0     0  0
 13  4  1  0     0  0
 14  1  2  0     0  0
 15  9  2  0     0  0
 16 11  1  0     0  0
 17  8  1  0     0  0
 18  2  2  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21  9  1  0     0  0
 22 21  2  0     0  0
 23  7  1  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26  4  1  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 31 20  2  0     0  0
 32 24  1  0     0  0
 33 25  1  0     0  0
 34 33  1  0     0  0
  6 13  2  0     0  0
 11  8  2  0     0  0
 10 29  1  0     0  0
 34 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.69897000433602

><pIC50 value against TTDR00716>
8.69897000433602

$$$$

          11280715492D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    1.4756  -26.9932    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4744  -27.8225    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1889  -28.2421    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9056  -27.8285    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9069  -26.9961    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1909  -26.5846    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1967  -23.2825    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1954  -24.1088    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9071  -24.5210    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9052  -22.8704    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6221  -23.2786    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6231  -24.1046    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3379  -24.5148    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0520  -24.1003    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0469  -23.2711    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3316  -22.8646    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7155  -25.6738    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0426  -25.3426    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0395  -24.5187    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8489  -24.3435    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2689  -25.0587    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7588  -25.7580    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4781  -25.3497    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1942  -25.7651    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4820  -24.5218    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7668  -24.1018    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8897  -26.4787    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6738  -26.7304    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2820  -26.1741    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0656  -26.4251    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2404  -27.2309    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6255  -27.7851    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8442  -27.5311    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0256  -27.4874    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8094  -27.7401    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1872  -29.0695    0.0000 N   0  3  0  0  0  0           0  0  0
    2.8988  -29.4840    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4723  -29.4785    0.0000 O   0  5  0  0  0  0           0  0  0
  9 12  2  0     0  0
  4  5  1  0     0  0
 11 10  2  0     0  0
 17 18  1  0     0  0
 19 20  1  0     0  0
 21 17  1  0     0  0
 10  7  1  0     0  0
 18 22  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
 25  8  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 17 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  2  0     0  0
  3  4  2  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  7  8  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 11  1  0     0  0
 20 21  2  0     0  0
 34 35  3  0     0  0
 31 34  1  0     0  0
 24  6  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 36 37  2  0     0  0
 36 38  1  0     0  0
  3 36  1  0     0  0
M  CHG  2  36   1  38  -1
M  END

><pIC50 value against TTDC00065>
8.79588001734407

><pIC50 value against TTDR00716>
8.79588001734407

$$$$

          11280715122D 1   1.00000     0.00000     0

 42 47  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -7.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -7.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -6.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -6.4625    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  2  2  0     0  0
  7 21  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12 33  1  0     0  0
 13  5  2  0     0  0
 14 12  1  0     0  0
  1 15  1  1     0  0
 16  6  1  0     0  0
 17 16  2  0     0  0
 18  8  1  0     0  0
 19  6  1  0     0  0
 20 27  1  0     0  0
 21 28  1  0     0  0
 22 11  2  0     0  0
 23  8  2  0     0  0
 24  9  2  0     0  0
 25 11  1  0     0  0
 26  4  1  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
 29 41  1  0     0  0
 30  5  1  0     0  0
 31 22  1  0     0  0
 32 37  1  0     0  0
 33 38  1  0     0  0
 34 17  1  0     0  0
 35 18  1  0     0  0
 36 31  1  0     0  0
 37 35  1  0     0  0
 38 35  1  0     0  0
 39 10  1  0     0  0
 40 10  1  0     0  0
 41 40  1  0     0  0
 42 39  1  0     0  0
 20  7  1  0     0  0
 19 25  1  0     0  0
 26 31  2  0     0  0
 13 17  1  0     0  0
 32 12  1  0     0  0
 42 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.27572413039921

><pIC50 value against TTDR00716>
8.27572413039921

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -3.0083    0.7250    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2583    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458    2.0583    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    2.7208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1083   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3333    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1750   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5458    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1125    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  2  0     0  0
  4 13  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 10  3  0     0  0
  8 11  3  0     0  0
  9  2  2  0     0  0
 10 16  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13 30  1  0     0  0
 14  4  2  0     0  0
 15  6  1  0     0  0
 16 23  2  0     0  0
 17 13  2  0     0  0
 18 25  2  0     0  0
 19 12  1  0     0  0
 20 15  2  0     0  0
 21 22  1  0     0  0
 22  2  1  0     0  0
 23 17  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 19  1  0     0  0
 27 19  2  0     0  0
 28  6  2  0     0  0
 29 20  1  0     0  0
 30 21  1  0     0  0
 31 28  1  0     0  0
 32 31  2  0     0  0
 33 29  1  0     0  0
 34 33  1  0     0  0
  9  3  1  0     0  0
 24 18  1  0     0  0
 14 16  1  0     0  0
 20 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.56863623584101

><pIC50 value against TTDR00716>
9.56863623584101

$$$$

          11280714582D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    4.7542   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -3.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -3.2625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8917   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7542   -3.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -3.6667    0.0000 S   0  0  0  0  0  0           0  0  0
    8.3292   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -1.4250    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4792   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13  3  1  0     0  0
 12 14  1  1     0  0
 15 22  1  0     0  0
  8 16  1  1     0  0
 17 25  1  0     0  0
 18  2  1  0     0  0
 19  1  1  0     0  0
 20 19  2  0     0  0
 21 23  1  0     0  0
 22 12  1  0     0  0
 23  6  2  0     0  0
 24 20  1  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 24  7  2  0     0  0
 21 18  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.59006687666871

><pIC50 value against TTDR00716>
5.59006687666871

$$$$

          11280715512D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -4.9340  -16.5551    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6299  -15.3193    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4356  -15.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8535  -15.8532    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3060  -16.4705    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5499  -16.1405    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8232  -15.4925    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6456  -14.4947    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6780  -12.8479    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3870  -13.2782    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3685  -14.1010    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9554  -13.2479    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9413  -14.0704    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2231  -14.4675    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4814  -14.0434    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4632  -13.2179    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2555  -12.8245    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6839  -15.8505    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7656  -14.3855    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4835  -17.2764    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1014  -16.5683    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2546  -17.3220    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.0626  -17.5103    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1274  -18.3519    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.3671  -18.6603    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8268  -18.0296    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8385  -16.5584    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1209  -16.1511    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5885  -16.5734    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3056  -16.1668    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3122  -15.3408    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5957  -14.9231    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1185  -15.3321    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5838  -17.3979    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750  -18.2234    0.0000 N   0  0  0  0  0  0           0  0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  8 13  2  0     0  0
 16 17  2  0     0  0
 34 35  3  0     0  0
 29 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.88605664769316

><pIC50 value against TTDR00716>
8.88605664769316

$$$$

          11280715162D 1   1.00000     0.00000     0

 51 55  0     1  0            999 V2000
    4.5542   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8417   -3.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9792   -3.1250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1250   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7000   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -6.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4000   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9792   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7000   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4125   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4375    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9875   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167    3.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7000   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500    3.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4125   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  9  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
  3 10  1  1     0  0
 11 15  1  0     0  0
 12  6  2  0     0  0
 13  1  2  0     0  0
  4 14  1  1     0  0
 15  9  2  0     0  0
 16  5  2  0     0  0
 17  8  2  0     0  0
 18  5  1  0     0  0
 19  8  1  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 28  2  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25  2  1  0     0  0
 26 21  1  0     0  0
 27 21  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 35  1  0     0  0
 33 36  1  0     0  0
 34 19  1  0     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
 37 31  1  0     0  0
 38 31  2  0     0  0
 39 30  2  0     0  0
 40 30  1  0     0  0
 41 32  1  0     0  0
 42 32  2  0     0  0
 43 40  2  0     0  0
 44 38  1  0     0  0
 45 42  1  0     0  0
 46 41  2  0     0  0
 47 37  2  0     0  0
 48 39  1  0     0  0
 49 43  1  0     0  0
 50 44  2  0     0  0
 51 45  2  0     0  0
 12 11  1  0     0  0
 29 22  1  0     0  0
 47 50  1  0     0  0
 46 51  1  0     0  0
 48 49  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.39794000867204

><pIC50 value against TTDR00716>
6.39794000867204

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    0.5292    0.0208    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0167    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042    0.0208    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4 11  1  0     0  0
  5 16  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 10  3  0     0  0
  9  2  1  0     0  0
 10 17  1  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15  2  2  0     0  0
 16 20  1  0     0  0
 17 22  1  0     0  0
  9 18  1  1     0  0
 19 13  1  0     0  0
 20 18  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 25  1  0     0  0
 28 26  2  0     0  0
 29 28  1  0     0  0
  9 12  1  0     0  0
 29 27  2  0     0  0
  4  7  2  0     0  0
 17 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.82390874094432

><pIC50 value against TTDR00716>
6.82390874094432

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 33  0     1  0            999 V2000
    6.3917   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -5.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -5.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8292   -5.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4375   -5.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3917   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -5.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9542   -5.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3542   -6.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -5.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8292   -4.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9042   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -4.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4750   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -6.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    9.5125   -5.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2667   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10 12  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  2  2  0     0  0
 14  4  2  0     0  0
 15  5  2  0     0  0
 16 10  2  0     0  0
 17 11  1  0     0  0
  7 18  1  1     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 12 21  1  6     0  0
 22 24  1  0     0  0
 23 25  1  0     0  0
 11 24  1  6     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 29 19  2  0     0  0
 30 19  1  0     0  0
 31 30  2  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.79588001734407

><pIC50 value against TTDR00716>
6.79588001734407

$$$$

          11280715242D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -2.0083    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    1.6375    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9083    2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2958    1.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875    0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3125    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    3.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5708   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042    1.1583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0958    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5 15  2  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 14  3  0     0  0
  9 12  3  0     0  0
 10 13  3  0     0  0
 11  1  2  0     0  0
 12 20  1  0     0  0
 13 26  1  0     0  0
 14 27  1  0     0  0
 15 19  1  0     0  0
 16  5  1  0     0  0
 17  4  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20 28  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 29  1  0     0  0
 27 30  1  0     0  0
 28 21  2  0     0  0
 29 23  2  0     0  0
 30 25  2  0     0  0
 31 22  1  0     0  0
 32 24  1  0     0  0
 33  2  1  0     0  0
  7  3  2  0     0  0
 27 32  2  0     0  0
 18 20  2  0     0  0
 26 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.88605664769316

><pIC50 value against TTDR00716>
8.88605664769316

$$$$

          11280715162D 1   1.00000     0.00000     0

 50 54  0     1  0            999 V2000
    4.5542   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8250   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9792   -3.1250    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1250   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7000   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -6.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4000   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9792   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7000   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4125   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4375    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9875   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167    3.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7000   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4125   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500    3.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
  4 10  1  1     0  0
 11 13  1  0     0  0
 12  5  2  0     0  0
 13  9  2  0     0  0
 14  1  2  0     0  0
  6 15  1  1     0  0
 16  3  2  0     0  0
 17  8  2  0     0  0
 18  3  1  0     0  0
 19  8  1  0     0  0
 20 22  1  0     0  0
 21 15  1  0     0  0
 22 27  1  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 31 34  1  0     0  0
 32 35  1  0     0  0
 33 19  1  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
 36 30  1  0     0  0
 37 29  1  0     0  0
 38 29  2  0     0  0
 39 30  2  0     0  0
 40 31  2  0     0  0
 41 31  1  0     0  0
 42 39  1  0     0  0
 43 36  2  0     0  0
 44 38  1  0     0  0
 45 40  1  0     0  0
 46 41  2  0     0  0
 47 37  2  0     0  0
 48 46  1  0     0  0
 49 42  2  0     0  0
 50 44  2  0     0  0
 12 11  1  0     0  0
 28 22  2  0     0  0
 47 50  1  0     0  0
 45 48  2  0     0  0
 43 49  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.69897000433602

><pIC50 value against TTDR00716>
7.69897000433602

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    6.0167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -4.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2042   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -3.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3000   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -3.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.3917    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  6  1  0     0  0
  6 19  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  5  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  3  2  0     0  0
 14  1  2  0     0  0
 15  3  1  0     0  0
 16  8  2  0     0  0
  7 17  1  1     0  0
 18 20  1  0     0  0
 19 18  1  0     0  0
 20 21  2  0     0  0
 21 11  1  0     0  0
 22  8  1  0     0  0
 23 17  1  0     0  0
 24 15  1  0     0  0
 25 15  2  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 28  2  0     0  0
 20 13  1  0     0  0
 30 29  1  0     0  0
 10  9  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.04575749056067

><pIC50 value against TTDR00716>
5.88605664769316

$$$$

          11280715032D 1   1.00000     0.00000     0

 45 44  0     1  0            999 V2000
    9.8750   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7375   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5792   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4500   -1.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    9.1625   -1.4792    0.0000 C   0  0  1  0  0  0           0  0  0
   11.3042   -1.0667    0.0000 C   0  0  1  0  0  0           0  0  0
   14.1625   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1875    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8750   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0167   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1625   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667    1.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3042   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    0.3458    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4542    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8875    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -2.3042    0.0000 C   0  0  3  0  0  0           0  0  0
   14.8792   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4500   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1625   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0167    0.1708    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4625    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8750   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0167    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7375   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10 18  1  0     0  0
 11  9  1  0     0  0
 12 21  1  0     0  0
 13  1  2  0     0  0
 14  2  2  0     0  0
 15  8  2  0     0  0
 16 10  2  0     0  0
  7 17  1  1     0  0
 18 26  1  0     0  0
 19 12  2  0     0  0
 20 11  2  0     0  0
 21 18  1  0     0  0
 22 25  2  0     0  0
 23 24  2  0     0  0
 24 33  1  0     0  0
 25 32  1  0     0  0
 26 27  1  0     0  0
 27 11  1  0     0  0
  6 28  1  6     0  0
 29  8  1  0     0  0
 30 10  1  0     0  0
  5 31  1  6     0  0
 32 35  1  0     0  0
 33 36  1  0     0  0
 34 31  1  0     0  0
 35 19  1  0     0  0
 36 22  1  0     0  0
 37 17  1  0     0  0
 38 19  1  0     0  0
 39 23  1  0     0  0
 40 23  1  0     0  0
 41 22  1  0     0  0
 42 28  1  0     0  0
 43 28  1  0     0  0
 44 37  1  0     0  0
 45 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.04575749056067

><pIC50 value against TTDR00716>
6.04575749056067

$$$$

          11280715002D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.0667   -7.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7917   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8625  -13.6292    0.0000 N   0  3  0  0  0  0           0  0  0
    1.9042   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -9.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0667  -10.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8917  -14.4542    0.0000 O   0  5  0  0  0  0           0  0  0
    2.6750   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917  -11.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -9.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625  -11.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -8.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667  -13.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292  -13.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -8.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125  -11.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125  -12.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417  -12.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -5.7792    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 26  1  0     0  0
  6  2  2  0     0  0
  7 17  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14  9  2  0     0  0
 15  8  1  0     0  0
 16  6  1  0     0  0
 17 24  1  0     0  0
 18 23  1  0     0  0
 19 10  2  0     0  0
 20  8  2  0     0  0
 21 10  1  0     0  0
 22 14  1  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25  4  1  0     0  0
 26 32  2  0     0  0
 27 31  1  0     0  0
 28  9  1  0     0  0
 29 15  1  0     0  0
 30 19  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33 22  1  0     0  0
 34 30  1  0     0  0
 35 28  1  0     0  0
 36 34  1  0     0  0
 18  7  1  0     0  0
 21 16  1  0     0  0
 30 25  2  0     0  0
 13 22  2  0     0  0
  5 27  2  0     0  0
M  CHG  2   5   1  12  -1
M  END

><pIC50 value against TTDC00065>
7.13076828026902

><pIC50 value against TTDR00716>
7.13076828026902

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   -1.7833   -0.3417    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3708   -2.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2250   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.6292    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7958   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5208    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5875    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4042    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.3583   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3125   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  6     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8 22  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 24  1  0     0  0
 22 28  1  0     0  0
 23 27  1  0     0  0
 24  9  2  0     0  0
 25 12  1  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 28 25  1  0     0  0
 29  8  1  0     0  0
 30 10  2  0     0  0
 31 11  1  0     0  0
 32 31  2  0     0  0
 20 19  1  0     0  0
  4 16  1  0     0  0
 30 32  1  0     0  0
 17 21  2  0     0  0
 23  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.19382002601611

><pIC50 value against TTDR00716>
6.19382002601611

$$$$

          11280715362D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.7583   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708    1.1333    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  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10 27  2  0     0  0
 11 16  1  0     0  0
 12 11  2  0     0  0
 13  2  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 18  2  0     0  0
 21 16  1  0     0  0
 22  6  1  0     0  0
  7 23  1  1     0  0
 24 29  1  0     0  0
 25 10  1  0     0  0
 26 19  1  0     0  0
 27 18  1  0     0  0
 28  5  2  0     0  0
 29 23  1  0     0  0
 30 14  1  0     0  0
 31 14  2  0     0  0
 32 24  1  0     0  0
 33 26  2  0     0  0
 34 26  1  0     0  0
 35 28  1  0     0  0
 36 35  2  0     0  0
 37 34  2  0     0  0
 38 33  1  0     0  0
 39 37  1  0     0  0
  8 21  2  0     0  0
 31 36  1  0     0  0
 25 17  2  0     0  0
 39 38  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.32790214206428

><pIC50 value against TTDR00716>
8.32790214206428

$$$$

          11280715222D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6875   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2875   -1.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5875   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10 12  1  0     0  0
 11 20  1  0     0  0
 12  3  1  0     0  0
 13 18  3  0     0  0
 14 10  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 14  2  0     0  0
 18 23  1  0     0  0
 19  6  1  0     0  0
 20 10  2  0     0  0
 21  5  1  0     0  0
  4 22  1  6     0  0
 23 21  2  0     0  0
 24  8  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 25  1  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 30  1  0     0  0
 33 31  2  0     0  0
 34 33  1  0     0  0
  6  3  1  0     0  0
 26 19  2  0     0  0
 32 34  2  0     0  0
 11 17  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.8153085691824

><pIC50 value against TTDR00716>
8.8153085691824

$$$$

          11280715312D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    6.0792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -3.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9542   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7917   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1917   -5.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1417   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -4.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8417   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -6.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875   -5.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1750   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -1.1542    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.0292   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -2.3292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5792   -6.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2667   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.0417    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  7  1  0     0  0
  7 24  1  0     0  0
  8 20  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  1  1  0     0  0
 13  2  1  0     0  0
 14 25  1  0     0  0
  4 15  1  1     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18  6  2  0     0  0
 19 28  1  0     0  0
 20 29  1  0     0  0
 21 11  2  0     0  0
 22  9  2  0     0  0
 23 34  1  0     0  0
 24 35  1  0     0  0
 25 12  2  0     0  0
 26  6  1  0     0  0
 27  5  1  0     0  0
 28 15  1  0     0  0
 29 15  1  0     0  0
 30 10  1  0     0  0
 31 21  1  0     0  0
 32 14  1  0     0  0
 33 16  1  0     0  0
 34 33  1  0     0  0
 35 33  1  0     0  0
 36 31  1  0     0  0
 10 14  2  0     0  0
 11 17  1  0     0  0
 19  8  1  0     0  0
 31 27  2  0     0  0
  7 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.10790539730952

><pIC50 value against TTDR00716>
7.10790539730952

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
    0.5269    3.8475    0.0000 C   0  0
    2.1434   -3.7125    0.0000 C   0  0
    1.4289   -3.3000    0.0000 C   0  0
    2.8579   -3.3000    0.0000 C   0  0
    1.4289   -2.4750    0.0000 C   0  0
    2.8579   -2.4750    0.0000 C   0  0
   -1.4289    0.8250    0.0000 C   0  0
   -0.7145    1.2375    0.0000 C   0  0
    4.3260   -0.0769    0.0000 C   0  0
    4.8781   -0.6900    0.0000 C   0  0
   -0.7145   -0.4125    0.0000 C   0  0
    0.7145   -0.4125    0.0000 C   0  0
   -2.1434   -0.4125    0.0000 C   0  0
   -0.7537    2.1394    0.0000 C   0  0
    2.8579    0.0000    0.0000 C   0  0
    1.4289    0.8250    0.0000 C   0  0
    0.7145    2.0625    0.0000 C   0  0
    3.6586   -1.2330    0.0000 C   0  0
   -0.8932    3.4670    0.0000 C   0  0
   -1.4289    0.0000    0.0000 C   0  0
    3.5724   -0.4125    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0
    0.0000    2.4750    0.0000 C   0  0
    2.1434   -2.0625    0.0000 C   0  0
    0.0000    0.8250    0.0000 C   0  0
   -2.8579   -0.8250    0.0000 N   0  0
   -1.3057    2.7525    0.0000 N   0  0
   -0.0862    3.2955    0.0000 N   0  0
    0.7145    1.2375    0.0000 N   0  0
    2.1434   -0.4125    0.0000 N   0  0
    1.3184   -1.2375    0.0000 O   0  0
    2.9684   -1.2375    0.0000 O   0  0
    4.4656   -1.4045    0.0000 S   0  0
    2.1434   -1.2375    0.0000 S   0  0
  1 29  1  0
  2  3  2  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  5 25  2  0
  6 25  1  0
  7  8  2  0
  7 20  1  0
  8 26  1  0
  9 10  2  0
  9 21  1  0
 10 34  1  0
 11 20  2  0
 11 22  1  0
 12 22  1  0
 12 23  1  0
 13 20  1  0
 13 27  3  0
 14 24  2  0
 14 28  1  0
 15 21  1  0
 15 31  1  0
 16 23  1  0
 16 30  1  0
 17 24  1  0
 17 30  1  0
 18 21  2  0
 18 34  1  0
 19 28  2  0
 19 29  1  0
 22 26  2  0
 23 31  1  6
 24 29  1  0
 25 35  1  0
 26 30  1  0
 31 35  1  0
 32 35  2  0
 33 35  2  0
M  END

><pIC50 value against TTDC00065>
8.55284196865778

><pIC50 value against TTDR00716>
8.55284196865778

$$$$

          11280715382D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    8.4750   -2.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9417   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8417   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1542   -3.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5917   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7917   -3.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9000    0.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    8.7875   -1.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4167   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0042   -1.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0375   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5 23  1  0     0  0
  6  1  1  0     0  0
  7 19  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  9  2  0     0  0
 12  3  1  0     0  0
 13 20  3  0     0  0
 14  8  1  0     0  0
 15  8  1  0     0  0
 16 24  2  0     0  0
 17 10  1  0     0  0
 18 17  1  0     0  0
 19  5  2  0     0  0
 20 26  1  0     0  0
 21  4  2  0     0  0
 22  3  1  0     0  0
 23 14  1  0     0  0
 24 21  1  0     0  0
 25  2  2  0     0  0
 26 32  1  0     0  0
 27 11  1  0     0  0
 28  9  1  0     0  0
 29 22  1  0     0  0
 30 24  1  0     0  0
 31 33  1  0     0  0
 32 34  2  0     0  0
 33 29  2  0     0  0
 34 29  1  0     0  0
 35 17  2  0     0  0
 36 18  2  0     0  0
 37 38  2  0     0  0
 38 35  1  0     0  0
 15 18  1  0     0  0
 36 37  1  0     0  0
 16 11  1  0     0  0
  7 12  2  0     0  0
 26 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.74472749489669

><pIC50 value against TTDR00716>
7.74472749489669

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    0.4667   -0.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6000   -0.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0000   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4417   -0.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4875   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  3  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10 18  1  0     0  0
  8 11  1  6     0  0
 12  1  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17  3  2  0     0  0
 18 22  2  0     0  0
 19 14  1  0     0  0
 20 13  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  8 16  1  0     0  0
 29 28  2  0     0  0
  5  6  2  0     0  0
 18 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.67778070526608

><pIC50 value against TTDR00716>
7.67778070526608

$$$$

          11280715312D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    6.6417   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8625   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6042   -6.0792    0.0000 N   0  3  0  0  0  0           0  0  0
    5.8417   -4.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7542   -5.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7125   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -5.7042    0.0000 O   0  5  0  0  0  0           0  0  0
    8.2375   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -7.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0167   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -1.3375    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6125   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -2.5042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8375   -2.2167    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.1792   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6 27  2  0     0  0
  2  7  1  1     0  0
  8 20  1  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15 24  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 19  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21  7  1  0     0  0
 22 11  2  0     0  0
 23  9  2  0     0  0
 24 12  2  0     0  0
 25  5  1  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28 10  1  0     0  0
 29 22  1  0     0  0
 30 16  1  0     0  0
 31 15  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
 10 15  2  0     0  0
 11 17  1  0     0  0
  8 18  1  0     0  0
 29 25  2  0     0  0
  6 26  1  0     0  0
M  CHG  2   6   1  14  -1
M  END

><pIC50 value against TTDC00065>
5.52287874528034

><pIC50 value against TTDR00716>
5.52287874528034

$$$$

          11280715372D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0500   -3.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7708   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.0458   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    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  2  1  0     0  0
  5  7  3  0     0  0
  6  1  1  0     0  0
  7 16  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  2  2  0     0  0
 13  5  1  0     0  0
 14 24  1  0     0  0
 15 25  2  0     0  0
 16 11  2  0     0  0
 17  6  1  0     0  0
 18  8  2  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21  8  1  0     0  0
  9 22  1  1     0  0
 23 27  1  0     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26  6  2  0     0  0
 27 22  1  0     0  0
 28 17  1  0     0  0
 29 17  2  0     0  0
 30 23  1  0     0  0
 31 26  1  0     0  0
 32 31  2  0     0  0
 10 20  2  0     0  0
 29 32  1  0     0  0
 19 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.85387196432176

><pIC50 value against TTDR00716>
6.85387196432176

$$$$

          11280715502D 1   1.00000     0.00000     0

 35 35  0     1  0            999 V2000
   -4.3750   -6.0167    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.3792   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0874   -6.4328    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0957   -4.7828    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.6585   -6.4256    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6543   -7.2505    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9461   -6.0094    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2295   -6.4183    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5172   -6.0022    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2254   -7.2433    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9377   -7.6594    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5088   -7.6522    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5213   -5.1772    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8006   -6.4111    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0882   -5.9950    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6283   -6.4039    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3407   -5.9878    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6325   -7.2289    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0924   -5.1700    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4641   -3.7716    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0542   -3.1811    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8624   -3.3972    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0771   -4.2093    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4855   -4.7963    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4466   -2.8147    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3332   -3.5596    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0572   -6.3967    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7696   -5.9806    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4862   -6.3895    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7655   -5.1556    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0614   -7.2217    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3490   -7.6378    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3532   -8.4628    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6408   -8.8789    0.0000 C   0  0  0  0  0  0           0  0  0
 16 18  2  0     0  0
  1  5  1  0     0  0
 15 19  1  0     0  0
  8 10  1  6     0  0
 19 20  1  0     0  0
  1  3  1  0     0  0
 20 21  2  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 10 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  1     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  9 13  2  0     0  0
 23 26  1  0     0  0
  5  7  1  0     0  0
 21 27  1  0     0  0
  9 14  1  0     0  0
 17 28  1  0     0  0
  2  4  1  0     0  0
 28 29  1  0     0  0
 15 14  1  6     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 29 31  2  0     0  0
 15 16  1  0     0  0
 28 32  1  6     0  0
 32 33  1  0     0  0
 16 17  1  0     0  0
 33 34  1  0     0  0
  8  9  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.36653154442041

><pIC50 value against TTDR00716>
5.36653154442041

$$$$

          11280715292D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    3.5292   -0.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5000    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9417    0.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7375   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667    0.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2917    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875    1.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6167    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000    0.8708    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8167   -1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0250    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1417    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917    2.4833    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2875   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7125    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625    3.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292    3.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917    3.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 12  1  0     0  0
  4  1  1  0     0  0
  5 14  1  0     0  0
  6  8  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12 21  2  0     0  0
 13  1  1  0     0  0
 14 20  2  0     0  0
 15  4  1  0     0  0
 16  2  2  0     0  0
 17  5  1  0     0  0
 18 15  1  0     0  0
 19  9  2  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 22  9  1  0     0  0
 11 23  1  1     0  0
 24 26  1  0     0  0
 25 13  1  0     0  0
 26 23  1  0     0  0
 27 17  1  0     0  0
 28 17  2  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 25  1  0     0  0
 32 27  2  0     0  0
 33 28  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 33  2  0     0  0
 37 34  1  0     0  0
 10  6  1  0     0  0
 35 37  1  0     0  0
  5  3  2  0     0  0
 36 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.38721614328026

><pIC50 value against TTDR00716>
7.38721614328026

$$$$

          11280715202D 1   1.00000     0.00000     0

 48 51  0     1  0            999 V2000
    4.6625   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1417   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6750   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -7.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -7.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3167   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -8.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7542   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -7.5542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6375   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -8.4542    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7542   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3167   -7.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7625   -9.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8417   -8.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7500   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -8.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8042   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8417   -9.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6292   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -9.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625   -9.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -9.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  2  0     0  0
  5  3  1  0     0  0
  6 22  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 21  1  0     0  0
 10 17  1  0     0  0
 11  6  1  0     0  0
 12 16  3  0     0  0
 13 18  1  0     0  0
 14  7  1  0     0  0
 15  2  2  0     0  0
 16 27  1  0     0  0
 17 11  1  0     0  0
 18  9  1  0     0  0
 19 13  2  0     0  0
 20  1  1  0     0  0
 21 14  1  0     0  0
 22  9  1  0     0  0
 23  5  2  0     0  0
 24 10  2  0     0  0
 25  6  2  0     0  0
 26 10  1  0     0  0
 27 34  2  0     0  0
 28 19  1  0     0  0
 29 20  1  0     0  0
 14 30  1  6     0  0
 17 31  1  6     0  0
 32 40  1  0     0  0
 33 35  2  0     0  0
 34 36  1  0     0  0
 35 29  1  0     0  0
 36 29  2  0     0  0
 37 13  1  0     0  0
 38 37  2  0     0  0
 39 19  1  0     0  0
 40 31  1  0     0  0
 41 38  1  0     0  0
 42 28  1  0     0  0
 43 30  1  0     0  0
 44 32  1  0     0  0
 45 30  1  0     0  0
 46 43  1  0     0  0
 47 39  2  0     0  0
 48 47  1  0     0  0
 15  4  1  0     0  0
 33 27  1  0     0  0
 28 41  2  0     0  0
 42 48  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.88605664769316

><pIC50 value against TTDR00716>
7.88605664769316

$$$$

          11280715492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    0.8222  -27.2592    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8210  -28.0877    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5347  -28.5071    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2507  -28.0939    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2521  -27.2623    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5369  -26.8511    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5409  -23.5481    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5396  -24.3735    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2507  -24.7854    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2487  -23.1364    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9649  -23.5442    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9660  -24.3694    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6800  -24.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3935  -24.3651    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3884  -23.5367    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6738  -23.1306    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3685  -25.9371    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6111  -25.6062    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6931  -24.7831    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5018  -24.6081    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9213  -25.3226    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1044  -26.0212    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8230  -25.6133    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5385  -26.0283    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8270  -24.7862    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1124  -24.3666    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5425  -26.7412    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3260  -26.9927    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9334  -26.4369    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7163  -26.6877    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8909  -27.4927    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2766  -28.0464    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4961  -27.7926    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6753  -27.7490    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4584  -28.0014    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9646  -26.8508    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5315  -29.3299    0.0000 F   0  0  0  0  0  0           0  0  0
 18 19  2  0     0  0
  9 12  2  0     0  0
  4  5  1  0     0  0
 11 10  2  0     0  0
 17 18  1  0     0  0
 19 20  1  0     0  0
 21 17  1  0     0  0
 10  7  1  0     0  0
 18 22  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
 25  8  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 17 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  2  0     0  0
  3  4  2  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  7  8  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 11  1  0     0  0
 20 21  2  0     0  0
 34 35  3  0     0  0
 31 34  1  0     0  0
 24  6  1  0     0  0
  5 36  1  0     0  0
  8  9  1  0     0  0
  3 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.25963731050576

><pIC50 value against TTDR00716>
8.25963731050576

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 25  0     1  0            999 V2000
    9.7417   -3.2667    0.0000 P   0  0  3  0  0  0           0  0  0
    8.3167   -3.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    9.0292   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8917   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7375   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6000   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8875   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7375   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0250   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  1     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  6  2  0     0  0
 10  5  2  0     0  0
 11  7  2  0     0  0
 12 15  2  0     0  0
 13 14  2  0     0  0
 14 19  1  0     0  0
 15 20  1  0     0  0
 16  1  1  0     0  0
 17  1  1  0     0  0
 18  6  1  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23 11  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.30102999566398

><pIC50 value against TTDR00716>
6.30102999566398

$$$$

          11280715152D 1   1.00000     0.00000     0

 24 23  0     0  0            999 V2000
    9.2375   -7.8250    0.0000 C   0  0  3  0  0  0           0  0  0
   10.6625   -7.8167    0.0000 P   0  0  3  0  0  0           0  0  0
    8.5250   -8.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9500   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6542   -6.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5250   -9.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5167   -6.5875    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3750   -8.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6542   -8.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8125   -7.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9417   -6.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1000   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -8.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 14  1  0     0  0
 24 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.04575749056067

><pIC50 value against TTDR00716>
5.04575749056067

$$$$

          11280715432D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    1.8417    0.6458    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3000   -0.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0250   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -2.6542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0125    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    1.0583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3250   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3083   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125    0.6458    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4125   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8833    1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7833   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  9  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6 18  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11 10  1  0     0  0
 12  5  1  0     0  0
 13 19  3  0     0  0
 14  3  2  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  1  1  0     0  0
 18 10  1  0     0  0
 19 22  1  0     0  0
 20  4  2  0     0  0
 21  6  2  0     0  0
 22 21  1  0     0  0
 23 22  2  0     0  0
 24  5  1  0     0  0
 25 17  1  0     0  0
 26 17  2  0     0  0
 27 25  2  0     0  0
 28 26  1  0     0  0
 29 28  2  0     0  0
 29 27  1  0     0  0
  2  4  1  0     0  0
 23 20  1  0     0  0
  8 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8

><pIC50 value against TTDR00716>
8

$$$$

          11280714592D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    1.7917   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6750   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -0.3750    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5167   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1625   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5 15  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8 18  1  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11 20  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14 10  2  0     0  0
 15  3  1  0     0  0
 16 17  3  0     0  0
 17 14  1  0     0  0
 18  4  2  0     0  0
 19  2  1  0     0  0
 20 22  2  0     0  0
 21 10  1  0     0  0
 22 12  1  0     0  0
 23  3  2  0     0  0
 24 21  2  0     0  0
 25  6  2  0     0  0
 26 12  1  0     0  0
 27 14  1  0     0  0
 28 26  1  0     0  0
 29 28  2  0     0  0
 30 24  1  0     0  0
 31  9  1  0     0  0
 32 31  2  0     0  0
 15 33  1  6     0  0
 34 32  1  0     0  0
 26 34  2  0     0  0
 29 20  1  0     0  0
 19 24  1  0     0  0
  8 13  2  0     0  0
 30 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.48148606012211

><pIC50 value against TTDR00716>
8.48148606012211

$$$$

          11280715232D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    2.9375   -0.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2250   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.2625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8292   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -0.8667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6167   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2458    0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6333   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -1.8125    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6583   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -2.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4333   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -1.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5000   -0.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9500   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917    0.2208    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6292    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  3  4  1  1     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 10  1  0     0  0
 10  6  1  0     0  0
 11 21  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19 17  2  0     0  0
 20  2  2  0     0  0
 21 14  2  0     0  0
 22  4  2  0     0  0
 23  9  2  0     0  0
 24 13  2  0     0  0
  6 25  1  1     0  0
 26 13  1  0     0  0
 18 27  1  1     0  0
 28 31  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 25  1  0     0  0
 34 25  1  0     0  0
 35 29  2  0     0  0
 36 35  1  0     0  0
 16  8  1  0     0  0
 30 36  2  0     0  0
 19 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.18045606445813

><pIC50 value against TTDR00716>
8.18045606445813

$$$$

  SciTegic01161211222D

 34 38  0  0  0  0            999 V2000
   -3.9598  -11.8916    0.0000 C   0  0
   -3.9609  -12.7190    0.0000 C   0  0
   -3.2461  -13.1319    0.0000 N   0  0
   -3.2479  -11.4789    0.0000 C   0  0
   -2.5325  -11.8880    0.0000 C   0  0
   -2.5318  -12.7148    0.0000 C   0  0
   -1.8165  -13.1258    0.0000 C   0  0
   -1.1014  -12.7110    0.0000 C   0  0
   -1.1062  -11.8811    0.0000 C   0  0
   -1.8221  -11.4738    0.0000 C   0  0
   -3.2442  -13.9569    0.0000 C   0  0
   -3.2504  -10.6539    0.0000 C   0  0
   -2.5383  -10.2427    0.0000 C   0  0
   -2.5404   -9.4185    0.0000 C   0  0
   -3.2567   -9.0073    0.0000 C   0  0
   -3.9723   -9.4264    0.0000 C   0  0
   -3.9667  -10.2492    0.0000 C   0  0
   -4.6757  -13.1309    0.0000 O   0  0
   -0.3943  -11.4642    0.0000 C   0  0
    0.3227  -11.8724    0.0000 C   0  0
   -0.3993  -10.6392    0.0000 C   0  0
    0.3231  -12.6969    0.0000 C   0  0
    1.0392  -13.1050    0.0000 C   0  0
    1.7521  -12.6881    0.0000 C   0  0
    1.7444  -11.8589    0.0000 C   0  0
    1.0277  -11.4545    0.0000 C   0  0
    2.4696  -13.0953    0.0000 Cl  0  0
    0.2624  -10.1485    0.0000 N   0  0
    0.0026   -9.3645    0.0000 C   0  0
   -0.8236   -9.3708    0.0000 N   0  0
   -1.0714  -10.1587    0.0000 C   0  0
    1.0490  -10.3973    0.0000 C   0  0
   -0.4000  -12.2875    0.0000 O   0  0
   -4.6894   -9.0185    0.0000 Cl  0  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
  5  4  1  0
  2 18  2  0
  8  9  2  0
  9 19  1  0
  4  1  2  0
 19 20  1  0
  9 10  1  0
 19 21  1  0
 10  5  2  0
 20 22  2  0
 22 23  1  0
  3 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
  4 12  1  0
 25 26  2  0
 26 20  1  0
  5  6  1  0
 24 27  1  0
 28 29  1  0
 12 13  2  0
  3  6  1  0
 13 14  1  0
  6  7  2  0
 21 28  1  0
 29 30  2  0
 30 31  1  0
 31 21  2  0
 14 15  2  0
 28 32  1  0
  1  2  1  0
 19 33  1  0
 15 16  1  0
 16 34  1  0
M  END

><pIC50 value against TTDC00065>
8.76955107862173

><pIC50 value against TTDR00716>
8.76955107862173

$$$$

          11280715402D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1125   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  6     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 25  1  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22  9  2  0     0  0
 23  8  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26 10  2  0     0  0
 27 31  1  0     0  0
 28 12  1  0     0  0
 29 23  1  0     0  0
 30 28  2  0     0  0
 31 29  2  0     0  0
 15  5  1  0     0  0
 27 19  2  0     0  0
 20 18  1  0     0  0
 30 26  1  0     0  0
 17 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.08618614761628

><pIC50 value against TTDR00716>
6.08618614761628

$$$$

          11280715282D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.6375    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.5042   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292    1.0333    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0792   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2167   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9375   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6542   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9375    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6542    2.2833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.7042   -3.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.5042    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8 11  2  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11 19  1  0     0  0
 12  2  1  0     0  0
 13  6  2  0     0  0
 14  2  1  0     0  0
 15  5  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 14  2  0     0  0
 19 17  2  0     0  0
 20 10  1  0     0  0
 21 16  1  0     0  0
 22 16  2  0     0  0
 23  3  1  0     0  0
 24 18  1  0     0  0
 25 27  2  0     0  0
 26  5  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 14  1  0     0  0
 32 31  2  0     0  0
 33 32  1  0     0  0
  9 15  2  0     0  0
 28 25  1  0     0  0
 11  4  1  0     0  0
 12 10  2  0     0  0
 33 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.58502665202918

><pIC50 value against TTDR00716>
7.58502665202918

$$$$

          11280715352D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    4.5125   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4125   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4625   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0125   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -5.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6042   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7792   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -0.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.2042   -0.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 20  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12 18  1  0     0  0
 13  8  3  0     0  0
 14 16  1  0     0  0
 15 14  2  0     0  0
 16 31  1  0     0  0
 17  4  1  0     0  0
 18 16  2  0     0  0
 19 23  1  0     0  0
 20 24  1  0     0  0
 21 10  1  0     0  0
 22 11  1  0     0  0
 23  9  1  0     0  0
 24  9  1  0     0  0
 25 11  1  0     0  0
 26 10  1  0     0  0
 27  3  2  0     0  0
 28  6  2  0     0  0
 29 21  2  0     0  0
 30 32  1  0     0  0
 31 33  1  0     0  0
 32 17  2  0     0  0
 33 27  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
 19  7  1  0     0  0
 26 25  1  0     0  0
 22 30  2  0     0  0
 28 29  1  0     0  0
 12 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.23657200643706

><pIC50 value against TTDR00716>
7.23657200643706

$$$$

          11280715392D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
   -0.3500   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0833   -1.2167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4875    0.5333    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0250    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -0.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2333    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -1.0375    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3542   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292    0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6500    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0250    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9292   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    1.5208    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.7958    1.1083    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.1000   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9 23  1  0     0  0
 10  5  2  0     0  0
 11  7  2  0     0  0
 12  1  1  0     0  0
 13 12  1  0     0  0
 14 15  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17  4  1  0     0  0
 18  4  2  0     0  0
 19  8  2  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 32  1  0     0  0
 23 33  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26  8  1  0     0  0
 27  6  2  0     0  0
 28 21  2  0     0  0
 29 30  1  0     0  0
 30 16  2  0     0  0
 31 17  1  0     0  0
 32 31  1  0     0  0
 33 31  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
 13 36  1  1     0  0
 37 36  1  0     0  0
 38 37  1  0     0  0
 39 38  1  0     0  0
  2 13  1  0     0  0
 24 25  1  0     0  0
 20 29  2  0     0  0
 28 27  1  0     0  0
  9 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.56863623584101

><pIC50 value against TTDR00716>
7.56863623584101

$$$$

          11280715152D 1   1.00000     0.00000     0

 24 23  0     0  0            999 V2000
    9.2417   -8.5917    0.0000 P   0  0  3  0  0  0           0  0  0
    7.1042   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -8.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -7.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5292   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -9.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -9.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -8.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -9.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2375   -9.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -8.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6792   -9.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -9.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -9.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7 12  2  0     0  0
  8 10  2  0     0  0
  9 11  2  0     0  0
 10 16  1  0     0  0
 11 17  1  0     0  0
 12 18  1  0     0  0
 13  1  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16 15  1  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23  8  1  0     0  0
 24  7  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.33724216831843

><pIC50 value against TTDR00716>
5.33724216831843

$$$$

  SciTegic12011116202D

 32 32  0  0  1  0            999 V2000
    4.4167   -5.5042    0.0000 C   0  0
    4.9292   -5.2042    0.0000 N   0  0
    3.9000   -5.2042    0.0000 C   0  0  1  0  0  0
    3.3792   -5.5042    0.0000 N   0  0
    5.9667   -5.2042    0.0000 C   0  0
    2.8667   -5.2167    0.0000 C   0  0
    5.4500   -5.5042    0.0000 C   0  0  2  0  0  0
    1.8292   -5.2167    0.0000 N   0  0
    2.3500   -5.5167    0.0000 C   0  0  1  0  0  0
    4.4167   -6.1042    0.0000 O   0  0
    3.8917   -4.6042    0.0000 C   0  0
    5.9625   -4.6042    0.0000 O   0  0
    1.3167   -5.5167    0.0000 C   0  0
    0.8000   -5.2167    0.0000 C   0  0  1  0  0  0
    6.4792   -5.4917    0.0000 O   0  0
    2.3500   -6.1167    0.0000 C   0  0  1  0  0  0
    5.4500   -6.1042    0.0000 C   0  0
    0.2792   -5.5167    0.0000 N   0  0
    0.2667   -4.3167    0.0000 S   0  0
    3.5917   -4.0917    0.0000 C   0  0
    3.3792   -6.1042    0.0000 C   0  0
    5.9667   -6.9917    0.0000 O   0  0
    0.7917   -4.6167    0.0000 C   0  0
    5.9667   -6.3917    0.0000 C   0  0
    2.8667   -6.4042    0.0000 C   0  0
    1.8292   -6.4167    0.0000 C   0  0
    3.8875   -3.5542    0.0000 C   0  0
    2.9875   -4.0917    0.0000 C   0  0
    2.8667   -7.0042    0.0000 C   0  0
    2.6792   -3.5792    0.0000 C   0  0
    3.5792   -3.0417    0.0000 C   0  0
    2.9792   -3.0417    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5  7  1  0
  6  4  1  0
  7  2  1  0
  8  9  1  0
  9  6  1  0
 10  1  2  0
  3 11  1  1
 12  5  2  0
 13  8  1  0
 14 13  1  0
 15  5  1  0
  9 16  1  6
  7 17  1  6
 18 14  1  0
 19 23  1  0
 20 11  1  0
 21  4  1  0
 22 24  1  0
 14 23  1  1
 24 17  1  0
 25 16  1  0
 16 26  1  1
 27 20  2  0
 28 20  1  0
 29 25  1  0
 30 28  2  0
 31 27  1  0
 32 30  1  0
 31 32  2  0
M  END

><pIC50 value against TTDC00065>
5.79588001734407

><pIC50 value against TTDR00716>
5.79588001734407

$$$$

  SciTegic01161211222D

 26 25  0  0  0  0            999 V2000
    9.9750   -3.2167    0.0000 P   0  0
    8.5417   -3.2167    0.0000 P   0  0
    9.2542   -3.6292    0.0000 O   0  0
   10.7917   -3.2125    0.0000 O   0  0
   10.0125   -4.1500    0.0000 O   0  0
    8.5417   -4.1167    0.0000 O   0  0
    9.9750   -2.3917    0.0000 O   0  0
    8.5417   -2.3917    0.0000 O   0  0
    5.6875   -3.2167    0.0000 C   0  0
    7.8250   -3.6292    0.0000 O   0  0
    2.8250   -3.2167    0.0000 C   0  0
   -0.0333   -3.2167    0.0000 C   0  0
    6.4000   -3.6292    0.0000 C   0  0
    0.6792   -3.6292    0.0000 C   0  0
    3.5375   -3.6292    0.0000 C   0  0
    5.1500   -2.2917    0.0000 C   0  0
    5.1500   -1.6792    0.0000 C   0  0
    7.1125   -3.2167    0.0000 C   0  0
    1.4000   -3.2167    0.0000 C   0  0
    4.2542   -3.2167    0.0000 C   0  0
    5.6792   -2.6042    0.0000 C   0  0
    2.1125   -3.6292    0.0000 C   0  0
    4.9667   -3.6292    0.0000 C   0  0
   -0.7458   -3.6292    0.0000 C   0  0
   -0.0333   -2.3917    0.0000 C   0  0
    2.8250   -2.3917    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  1  2  0
  8  2  2  0
  9 13  2  0
 10  2  1  0
 11 15  2  0
 12 14  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 21  1  0
 17 16  2  0
 18 10  1  0
 19 22  1  0
 20 23  1  0
 21  9  1  0
 22 11  1  0
 23  9  1  0
 24 12  1  0
 25 12  1  0
 26 11  1  0
M  END

><pIC50 value against TTDC00065>
6.92445303860747

><pIC50 value against TTDR00716>
6.92445303860747

$$$$

          11280715172D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
    7.3542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -0.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8917   -1.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7042   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4792   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -1.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5625   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8000   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -3.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  6  1  0     0  0
  6 13  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10 15  1  0     0  0
 11  5  1  0     0  0
 12  8  2  0     0  0
 13  4  1  0     0  0
 14 23  1  0     0  0
 15  6  2  0     0  0
 16  3  1  0     0  0
 17  5  1  0     0  0
 18 25  1  0     0  0
 19 14  1  0     0  0
 20  3  2  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23 24  2  0     0  0
 24 17  1  0     0  0
 25 27  2  0     0  0
 26 12  1  0     0  0
 27 24  1  0     0  0
 28  8  1  0     0  0
 29 12  1  0     0  0
 30 28  2  0     0  0
 31 36  1  0     0  0
 32 16  1  0     0  0
 33 16  1  0     0  0
 34 30  1  0     0  0
 35 26  1  0     0  0
 36 32  1  0     0  0
 37 31  1  0     0  0
 38 29  2  0     0  0
 39 38  1  0     0  0
  9  4  1  0     0  0
 26 34  2  0     0  0
 11 10  2  0     0  0
 35 39  2  0     0  0
 14 18  2  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.95860731484177

><pIC50 value against TTDR00716>
8.95860731484177

$$$$

          11280715142D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    7.5500   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2625   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9792   -1.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8375   -1.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5500   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2625   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8375   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4042   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    0.2083    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2500    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -3.5042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5500   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  4  2  0     0  0
  7 11  1  1     0  0
 12 22  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
  6 15  1  6     0  0
 16 19  1  0     0  0
 17 11  1  0     0  0
 18 20  1  0     0  0
  5 19  1  1     0  0
 20 15  1  0     0  0
 21  7  1  0     0  0
 22 26  1  0     0  0
 23 18  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 21  1  0     0  0
 27 25  2  0     0  0
 28 24  1  0     0  0
 29 27  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.69897000433602

><pIC50 value against TTDR00716>
7.69897000433602

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    4.5417   -0.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.0583    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0792    0.2708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1625   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    0.0583    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4750    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  2  1  0     0  0
  4  6  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  3  0     0  0
  8 17  1  0     0  0
  9  5  2  0     0  0
 10 18  1  6     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17 23  1  0     0  0
 18 21  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 20  1  0     0  0
 27 26  2  0     0  0
 28 26  1  0     0  0
 29 28  2  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
  9  4  1  0     0  0
 17 22  2  0     0  0
  3 13  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.42021640338319

><pIC50 value against TTDR00716>
6.42021640338319

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    6.0167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -1.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -3.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -3.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3000   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -3.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0125   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.3917    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  9  2  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8 21  1  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  1  2  0     0  0
 13 14  2  0     0  0
 14  8  1  0     0  0
 15  3  1  0     0  0
 16  7  2  0     0  0
  6 17  1  1     0  0
 18 19  2  0     0  0
 19 10  1  0     0  0
 20  7  1  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
 23 22  1  0     0  0
 24 17  1  0     0  0
 25 15  2  0     0  0
 26 15  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 26  2  0     0  0
 31 30  1  0     0  0
 18 11  1  0     0  0
 31 29  2  0     0  0
 13  5  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.49485002168009

><pIC50 value against TTDR00716>
6.5185573714977

$$$$

          11280715272D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    4.5542   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -3.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0417   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.6250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1000   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 14  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
 13 16  1  0     0  0
 14 17  1  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 27  2  0     0  0
 20 12  1  0     0  0
 21  8  1  0     0  0
 22 23  1  0     0  0
 23  9  2  0     0  0
 24 22  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 10  2  0     0  0
 30 12  1  0     0  0
 31 30  2  0     0  0
  4 13  1  0     0  0
 20 18  1  0     0  0
 29 31  1  0     0  0
 15 22  2  0     0  0
 19 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.06048074738138

><pIC50 value against TTDR00716>
6.06048074738138

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    2.8750    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    2.2583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4542    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583    1.0833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1667    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875    1.0125    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3000    2.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5875    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250    1.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917    3.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7083    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4958    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417    3.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6833    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  7  1  0     0  0
  9  4  1  0     0  0
 10 14  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 12  3  0     0  0
 16  8  1  0     0  0
 17 21  3  0     0  0
 18  7  2  0     0  0
 19 20  2  0     0  0
 20  9  1  0     0  0
 21 32  1  0     0  0
 22 29  2  0     0  0
 23 19  1  0     0  0
 24  5  2  0     0  0
 25 10  1  0     0  0
 26 22  1  0     0  0
 27 23  1  0     0  0
 28  9  2  0     0  0
 29 28  1  0     0  0
 30 25  1  0     0  0
 31 25  2  0     0  0
 32 35  2  0     0  0
 33  2  1  0     0  0
 34 30  2  0     0  0
 35 31  1  0     0  0
 36  8  1  0     0  0
  3  2  1  0     0  0
 22 19  1  0     0  0
 27 26  1  0     0  0
 32 34  1  0     0  0
 16 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.3767507096021

><pIC50 value against TTDR00716>
9.3767507096021

$$$$

          11280715312D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    6.6417   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8625   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6042   -6.0792    0.0000 N   0  3  0  0  0  0           0  0  0
    5.8417   -4.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7542   -5.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7125   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -5.7042    0.0000 O   0  5  0  0  0  0           0  0  0
    8.2375   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -7.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0167   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -1.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6125   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -2.5042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8375   -2.2167    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.1792   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6 27  2  0     0  0
  2  7  1  6     0  0
  8 20  1  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15 24  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 19  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21  7  1  0     0  0
 22 11  2  0     0  0
 23  9  2  0     0  0
 24 12  2  0     0  0
 25  5  1  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28 10  1  0     0  0
 29 22  1  0     0  0
 30 16  1  0     0  0
 31 15  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
 10 15  2  0     0  0
 11 17  1  0     0  0
  8 18  1  0     0  0
 29 25  2  0     0  0
  6 26  1  0     0  0
M  CHG  2   6   1  14  -1
M  END

><pIC50 value against TTDC00065>
8.22184874961636

><pIC50 value against TTDR00716>
8.22184874961636

$$$$

          11280714542D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    4.7292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1417   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5875   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -0.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.7000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1917   -3.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3292   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9 12  1  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  2  2  0     0  0
 13 17  1  0     0  0
 14  1  1  0     0  0
 15  9  2  0     0  0
 16 10  1  0     0  0
 17  4  2  0     0  0
 18  8  1  0     0  0
 19  6  2  0     0  0
 20 14  2  0     0  0
 21 18  1  0     0  0
 22 18  2  0     0  0
 23  8  1  0     0  0
 24  3  1  0     0  0
 25 20  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 11  1  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 10  1  0     0  0
 33 14  1  0     0  0
 34 24  1  0     0  0
 35 33  2  0     0  0
 36 35  1  0     0  0
  3  5  1  0     0  0
 36 25  2  0     0  0
 11 15  1  0     0  0
 34 29  1  0     0  0
 26 28  1  0     0  0
 16 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.39794000867204

><pIC50 value against TTDR00716>
8.39794000867204

$$$$

          11280715272D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
    3.1292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -0.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0500   -2.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7000   -2.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4042   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.4042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0375   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -3.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7250   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1250   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2458   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6625    0.7500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.8875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  9  1  0     0  0
  6  7  2  0     0  0
  7  9  1  0     0  0
  8 10  2  0     0  0
  9 13  1  1     0  0
 10  1  1  0     0  0
 11 15  1  0     0  0
 12 16  2  0     0  0
 13 17  1  0     0  0
 14  6  1  0     0  0
  5 15  1  1     0  0
 16 11  1  0     0  0
 17  1  1  0     0  0
 18  7  1  0     0  0
 19 20  2  0     0  0
 20 11  1  0     0  0
 21  2  1  0     0  0
 22  8  1  0     0  0
 23 24  1  0     0  0
 24 18  2  0     0  0
 25 23  1  0     0  0
  8  3  1  0     0  0
  4  6  1  0     0  0
 23 14  2  0     0  0
 12 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.60205999132796

><pIC50 value against TTDR00716>
5.60205999132796

$$$$

          11280715272D 1   1.00000     0.00000     0

 27 31  0     1  0            999 V2000
    4.5417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.8667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2667   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8667   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9000   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -5.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2667   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1375   -0.9792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9000   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -2.0542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8 14  1  0     0  0
  9  1  1  0     0  0
 10 15  2  0     0  0
  6 11  1  1     0  0
 12  7  1  0     0  0
 13  3  1  0     0  0
  4 14  1  1     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18 17  2  0     0  0
 19 20  2  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 21  1  0     0  0
 23  7  1  0     0  0
 24  9  2  0     0  0
 25 21  2  0     0  0
 26 24  1  0     0  0
 27 26  2  0     0  0
  4  6  1  0     0  0
 13 22  2  0     0  0
 25 27  1  0     0  0
 10 19  1  0     0  0
 18 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.82390874094432

><pIC50 value against TTDR00716>
5.82390874094432

$$$$

          11280715042D 1   1.00000     0.00000     0

 50 49  0     1  0            999 V2000
   10.7000    1.5375    0.0000 P   0  0  3  0  0  0           0  0  0
   10.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0750   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9250   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7875   -1.0417    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5000   -1.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3167    1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6417   -0.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.5250    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5000   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9000    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167    0.7458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2042    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3542   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042    2.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5000    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417    0.7833    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2250    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917    2.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5250    1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3542    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5000   -1.8667    0.0000 C   0  0  3  0  0  0           0  0  0
   15.2167   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7875   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5000   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542    0.6083    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8000    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  9  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7 12  1  0     0  0
  8 13  1  0     0  0
  9  5  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12 14  1  0     0  0
 13  1  1  0     0  0
 14 33  1  0     0  0
 15 25  1  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  3  2  0     0  0
 19 10  2  0     0  0
 20 11  2  0     0  0
 21 10  1  0     0  0
  9 22  1  1     0  0
 23 15  2  0     0  0
 24 14  2  0     0  0
 25 21  1  0     0  0
 26 29  2  0     0  0
 27 28  2  0     0  0
 28 38  1  0     0  0
 29 37  1  0     0  0
 30  1  1  0     0  0
 31  1  1  0     0  0
 32 21  1  0     0  0
 33 32  1  0     0  0
  7 34  1  6     0  0
 35 11  1  0     0  0
  6 36  1  6     0  0
 37 40  1  0     0  0
 38 41  1  0     0  0
 39 36  1  0     0  0
 40 23  1  0     0  0
 41 26  1  0     0  0
 42 22  1  0     0  0
 43 23  1  0     0  0
 44 27  1  0     0  0
 45 27  1  0     0  0
 46 26  1  0     0  0
 47 34  1  0     0  0
 48 34  1  0     0  0
 49 42  1  0     0  0
 50 42  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.82390874094432

><pIC50 value against TTDR00716>
6.82390874094432

$$$$

          11280715362D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0375   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.0458   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    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  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 11  2  0     0  0
 10  1  1  0     0  0
 11 19  1  0     0  0
 12  2  2  0     0  0
 13 24  1  0     0  0
 14 25  2  0     0  0
 15  5  1  0     0  0
 16  6  2  0     0  0
 17  9  1  0     0  0
 18 14  1  0     0  0
 19 10  2  0     0  0
 20 19  1  0     0  0
 21  6  1  0     0  0
  7 22  1  1     0  0
 23 27  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26  5  2  0     0  0
 27 22  1  0     0  0
 28 15  1  0     0  0
 29 15  2  0     0  0
 30 23  1  0     0  0
 31 26  1  0     0  0
 32 31  2  0     0  0
  8 20  2  0     0  0
 29 32  1  0     0  0
 18 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.60205999132796

><pIC50 value against TTDR00716>
7.60205999132796

$$$$

          11280715372D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    8.8750   -2.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3417   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0167   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5542   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6917   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -5.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0417   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -1.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9667   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
  5 14  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 16  3  0     0  0
 10  6  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
 14  4  2  0     0  0
 15  1  1  0     0  0
 16 20  1  0     0  0
 17  3  1  0     0  0
 18 10  1  0     0  0
 19  2  2  0     0  0
 20 23  2  0     0  0
 21 17  1  0     0  0
 22 24  2  0     0  0
 23 25  1  0     0  0
 24 21  1  0     0  0
 25 21  2  0     0  0
 26 15  1  0     0  0
 27 12  2  0     0  0
 28 13  2  0     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 33 30  1  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
 11 13  1  0     0  0
 35 34  1  0     0  0
 28 31  1  0     0  0
  5  8  2  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.32790214206428

><pIC50 value against TTDR00716>
7.32790214206428

$$$$

          11280715342D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    4.3042   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -4.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -1.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -3.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8000   -4.9667    0.0000 N   0  3  0  0  0  0           0  0  0
    2.8042   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9417   -4.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -4.5667    0.0000 O   0  5  0  0  0  0           0  0  0
    3.5542   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.5417    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.0000   -0.3917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.0667   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 18  1  0     0  0
  8 21  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  3  2  0     0  0
 12  4  2  0     0  0
 13  9  3  0     0  0
 14  2  2  0     0  0
 15  4  1  0     0  0
 16  8  1  0     0  0
 17 22  1  0     0  0
 18 23  1  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21 26  2  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 12  1  0     0  0
 25 11  1  0     0  0
 26 28  1  0     0  0
 27  6  2  0     0  0
 28 14  1  0     0  0
 29 19  2  0     0  0
 30 31  1  0     0  0
 31 15  2  0     0  0
 32 35  1  0     0  0
 33 29  1  0     0  0
 34 30  1  0     0  0
 35 36  2  0     0  0
 36 26  1  0     0  0
 17  7  1  0     0  0
 25 24  1  0     0  0
 20 30  2  0     0  0
 29 27  1  0     0  0
  8 32  2  0     0  0
M  CHG  2   8   1  16  -1
M  END

><pIC50 value against TTDC00065>
7.92081875395237

><pIC50 value against TTDR00716>
7.92081875395237

$$$$

          11280715282D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    3.9292   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -2.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.6958    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8917   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    2.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7042   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625    2.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000    0.7083    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.3750   -0.9542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2042    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  1  2  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9 11  1  0     0  0
 10  5  1  0     0  0
 11  4  2  0     0  0
 12  3  2  0     0  0
 13 16  1  0     0  0
 14  1  1  0     0  0
 15 10  1  0     0  0
 16  5  2  0     0  0
 17  7  2  0     0  0
 18  2  1  0     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21  9  2  0     0  0
 22 14  2  0     0  0
 23  8  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 22  1  0     0  0
 27 28  2  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 10  1  0     0  0
 33 14  1  0     0  0
 34 33  2  0     0  0
 35 34  1  0     0  0
  2  7  1  0     0  0
 35 26  2  0     0  0
 19 18  2  0     0  0
 21 17  1  0     0  0
 29 27  1  0     0  0
 13 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.15490195998574

><pIC50 value against TTDR00716>
8.15490195998574

$$$$

          11280715292D 1   1.00000     0.00000     0

 28 27  0     0  0            999 V2000
   10.0292    0.5125    0.0000 P   0  0  3  0  0  0           0  0  0
    9.3167    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167    1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5917    1.3333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6833    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542    0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0167   -0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917    0.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4667    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2583    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6 12  2  0     0  0
  7 13  2  0     0  0
  8 10  2  0     0  0
  9 11  2  0     0  0
 10 17  1  0     0  0
 11 18  1  0     0  0
 12 19  1  0     0  0
 13 20  1  0     0  0
 14  1  1  0     0  0
 15  1  1  0     0  0
 16  3  1  0     0  0
 17 16  1  0     0  0
 18 22  1  0     0  0
 19 21  1  0     0  0
 20 23  1  0     0  0
 21  7  1  0     0  0
 22  6  1  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
 26  7  1  0     0  0
 27  8  1  0     0  0
 28  6  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.56066730616974

><pIC50 value against TTDR00716>
5.30102999566398

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    3.9042    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750    2.2958    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4792    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250    1.1208    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1917    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    1.0458    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2708    2.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250    3.1333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6833    1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4625    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750    3.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2042   -2.2417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0625   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  7  1  0     0  0
  9  4  1  0     0  0
 10 14  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 12  3  0     0  0
 16  8  1  0     0  0
 17 21  3  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 29  1  0     0  0
 22  5  2  0     0  0
 23 10  1  0     0  0
 24 26  2  0     0  0
 25  9  2  0     0  0
 26 25  1  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 34  1  0     0  0
 30  2  1  0     0  0
 31 20  1  0     0  0
 32 24  1  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35  8  1  0     0  0
  3  2  1  0     0  0
 24 20  1  0     0  0
 33 29  2  0     0  0
 16 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.30980391997149

><pIC50 value against TTDR00716>
9.30980391997149

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    6.0000   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7000   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -4.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.9000   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1000   -3.9417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2000   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -3.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8917   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -4.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8042   -3.4500    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0042   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000   -3.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9125   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -3.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8167   -2.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -6.0125    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6667   -2.4417    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1875   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -6.5375    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  6  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
  3 10  1  1     0  0
 11 15  1  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14  7  1  0     0  0
 15  9  1  0     0  0
 16  2  2  0     0  0
 17  4  2  0     0  0
 18  7  2  0     0  0
 19 11  2  0     0  0
  6 20  1  1     0  0
 21 11  1  0     0  0
 15 22  1  6     0  0
 23 25  1  0     0  0
 24 29  1  0     0  0
 14 25  1  6     0  0
 26 14  1  0     0  0
 27 12  1  0     0  0
 28 13  1  0     0  0
 29 22  1  0     0  0
 30 24  1  0     0  0
 31 20  1  0     0  0
 32 20  1  0     0  0
 33 34  1  0     0  0
 34 27  2  0     0  0
 13 10  1  0     0  0
 33 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715312D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    6.0792   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -3.4542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7917   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0542   -6.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1917   -5.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1500   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375   -4.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -7.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0125   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -6.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -1.3250    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.0375   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -2.5000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5875   -6.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2750   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.2042    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  8  1  0     0  0
  2  7  1  6     0  0
  8 26  1  0     0  0
  9 20  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  1  1  0     0  0
 14  3  1  0     0  0
 15 27  1  0     0  0
 16 10  1  0     0  0
 17 14  1  0     0  0
 18 19  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21  7  1  0     0  0
 22  6  2  0     0  0
 23 12  2  0     0  0
 24 10  2  0     0  0
 25 34  1  0     0  0
 26 35  1  0     0  0
 27 13  2  0     0  0
 28  6  1  0     0  0
 29  5  1  0     0  0
 30 11  1  0     0  0
 31 23  1  0     0  0
 32 15  1  0     0  0
 33 16  1  0     0  0
 34 33  1  0     0  0
 35 33  1  0     0  0
 36 31  1  0     0  0
 11 15  2  0     0  0
 12 17  1  0     0  0
  9 18  1  0     0  0
 31 29  2  0     0  0
  8 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.50863830616573

><pIC50 value against TTDR00716>
8.50863830616573

$$$$

          11280715392D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    6.4542   -0.4125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3917   -1.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792    0.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3667   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -0.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2792   -1.6625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.0250    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -1.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6792    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -1.4917    0.0000 O   0  5  0  0  0  0           0  0  0
    6.8000   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1042    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    0.8458    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.9750    0.8083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.7750   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7 25  2  0     0  0
  8  3  1  0     0  0
  9 12  1  0     0  0
 10  5  2  0     0  0
 11  8  2  0     0  0
 12  1  1  0     0  0
 13 14  1  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17  4  1  0     0  0
 18  4  2  0     0  0
 19 10  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23  6  2  0     0  0
 24 33  2  0     0  0
 25 34  1  0     0  0
 26 19  2  0     0  0
 27 30  1  0     0  0
 28 17  1  0     0  0
  9 29  1  1     0  0
 30 15  2  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 28  1  0     0  0
 34 28  2  0     0  0
 35 36  1  0     0  0
 36 29  1  0     0  0
 37 35  1  0     0  0
  2  9  1  0     0  0
 22 21  1  0     0  0
 20 27  2  0     0  0
 23 26  1  0     0  0
  7 24  1  0     0  0
M  CHG  2   7   1  16  -1
M  END

><pIC50 value against TTDC00065>
7.46852108295774

><pIC50 value against TTDR00716>
7.46852108295774

$$$$

          11280715272D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    2.9792   -4.6250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -5.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9792   -3.8750    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6792   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0042   -6.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -3.9167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6667   -2.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3917   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -3.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
  8 12  2  0     0  0
  4  9  1  1     0  0
 10  9  1  0     0  0
  1 11  1  1     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 17  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24 25  2  0     0  0
 25 15  1  0     0  0
 26 14  2  0     0  0
  2  5  2  0     0  0
  8 16  1  0     0  0
 19 22  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.56863623584101

><pIC50 value against TTDR00716>
5.56863623584101

$$$$

          11280715062D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
   -1.5250    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0750    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458    0.9083    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4917   -0.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4000    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5875    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5750   -1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958    1.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458    0.1250    0.0000 S   0  0  0  0  0  0           0  0  0
    0.1250    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625    1.3083    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.7208    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 12  2  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  5  2  0     0  0
 12 20  1  0     0  0
 13 19  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16  5  1  0     0  0
  7 17  1  1     0  0
 18 22  1  0     0  0
 19 14  1  0     0  0
 20 14  2  0     0  0
 21 23  1  0     0  0
  6 22  1  6     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 13  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.14266750356873

><pIC50 value against TTDR00716>
7.14266750356873

$$$$

  CDK    9/16/09,10:1

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.1545   -0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1532   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8661   -2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8642   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -0.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859   -1.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3058   -2.0337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0227   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7357   -0.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4515   -0.7776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8628   -0.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455   -1.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083   -2.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951   -3.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8359   -2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857   -3.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7004   -4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5068   -4.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -4.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7329    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0171    0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0142    1.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040    0.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1608   -1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2464   -2.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0473   -2.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4570   -1.4625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9089   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2773   -1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  4  1  1  0  0  0  0 
  5 10  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  3  0  0  0  0 
  1 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 12 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
  7 15  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 
 32 28  2  0  0  0  0 
  5  4  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00065>
9.52287874528034

><pIC50 value against TTDR00716>
9.52287874528034

$$$$

          11280715122D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.6792   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  2  2  0     0  0
  7 19  1  0     0  0
  8  7  1  0     0  0
  9 22  1  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  5  2  0     0  0
  1 13  1  1     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18 27  1  0     0  0
 19 28  1  0     0  0
 20 10  2  0     0  0
 21  8  2  0     0  0
 22 34  1  0     0  0
 23 33  1  0     0  0
 24 10  1  0     0  0
 25 11  2  0     0  0
 26  4  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 29  5  1  0     0  0
 30 20  1  0     0  0
 31 16  1  0     0  0
 32 15  1  0     0  0
 33 31  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 37  1  0     0  0
 37 11  1  0     0  0
  7 18  1  0     0  0
 24 17  1  0     0  0
 30 26  2  0     0  0
 15 12  1  0     0  0
  9 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.27572413039921

><pIC50 value against TTDR00716>
8.27572413039921

$$$$

          11280715502D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    5.6165   -1.0979    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0290   -2.9071    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4415   -1.0979    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.7419    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7798   -2.5354    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3637   -3.1193    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1660   -2.8631    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3363   -2.0738    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7524   -1.4899    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2741   -2.5354    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0997   -1.7419    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3015   -1.4899    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7176   -2.0738    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8920   -2.8631    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6902   -3.1193    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0290   -3.7321    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3132   -4.1446    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3132   -4.9696    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0290   -5.3821    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7407   -4.9696    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7407   -4.1446    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1345   -1.8177    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2575   -0.3550    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7200    0.3278    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3651    1.0706    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5395    1.1307    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0770    0.4521    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4360   -0.2908    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0290   -6.2071    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8540   -6.2071    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2040   -6.2071    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0290   -7.0321    0.0000 C   0  0  0  0  0  0           0  0  0
 15 10  1  0     0  0
  6  7  2  0     0  0
  2 16  1  1     0  0
 16 17  1  0     0  0
  2  5  1  0     0  0
  7  8  1  0     0  0
  3  4  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  8 22  1  0     0  0
 10  2  1  0     0  0
  1 23  1  0     0  0
 23 24  1  0     0  0
 10 11  2  0     0  0
  4  5  2  0     0  0
 11 12  1  0     0  0
 11  1  1  0     0  0
 12 13  2  0     0  0
 23 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  5  6  1  0     0  0
 19 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  1  3  2  0     0  0
 29 31  2  0     0  0
 14 15  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.11918640771921

><pIC50 value against TTDR00716>
7.11918640771921

$$$$

          11280715022D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    1.7042   -4.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0000   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7042   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4750   -0.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5292   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0292   -5.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0250   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -0.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3042   -1.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5375    0.0583    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3500   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 20  1  0     0  0
  5  7  2  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 15  3  0     0  0
 10 13  1  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13 16  1  0     0  0
 14  3  1  0     0  0
 15 27  1  0     0  0
 16 21  1  0     0  0
 17  1  1  0     0  0
 18  3  2  0     0  0
 19 25  1  0     0  0
 20 26  1  0     0  0
 21 14  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24  6  1  0     0  0
 25  8  1  0     0  0
 26  8  1  0     0  0
 27 30  2  0     0  0
 28 17  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 28  1  0     0  0
 32 28  2  0     0  0
 33 16  2  0     0  0
 34 13  2  0     0  0
 35 33  1  0     0  0
 36 35  2  0     0  0
  5 11  1  0     0  0
 29 27  1  0     0  0
  4 19  1  0     0  0
 36 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.79588001734407

><pIC50 value against TTDR00716>
9.44369749923271

$$$$

          11280714492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    5.7500   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0417   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -6.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8875   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -4.4000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.1792   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -2.9417    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 17  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12  1  2  0     0  0
 13 15  2  0     0  0
 14 19  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 16  1  0     0  0
 18  4  2  0     0  0
 19 21  2  0     0  0
 20  8  1  0     0  0
 21 11  1  0     0  0
 22 16  2  0     0  0
 23 14  1  0     0  0
 22 18  1  0     0  0
 14  8  2  0     0  0
 13  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.55284196865778

><pIC50 value against TTDR00716>
7.55284196865778

$$$$

          11280714592D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    4.9792   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -1.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4625   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5625   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750    0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3500   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292    2.4208    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9792    2.1708    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3750    1.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0917   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -0.7167    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 21  1  0     0  0
  5  8  1  0     0  0
  6  5  2  0     0  0
  7 13  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 15  1  0     0  0
 11 19  1  0     0  0
 12  5  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  4  1  0     0  0
 16 12  2  0     0  0
 17 14  2  0     0  0
 18  6  1  0     0  0
 19 10  2  0     0  0
 20  2  1  0     0  0
 21 20  1  0     0  0
 22  1  2  0     0  0
 23 16  1  0     0  0
 24 32  1  0     0  0
 25 16  1  0     0  0
 26  7  1  0     0  0
 27  7  1  0     0  0
 28  7  1  0     0  0
 29  3  2  0     0  0
 30  9  2  0     0  0
 31 33  1  0     0  0
 32 34  2  0     0  0
 33 25  2  0     0  0
 34 25  1  0     0  0
 35 29  1  0     0  0
 36 35  2  0     0  0
 36 30  1  0     0  0
  6  4  1  0     0  0
 23 18  2  0     0  0
 11 17  1  0     0  0
 24 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.61978875828839

><pIC50 value against TTDR00716>
7.61978875828839

$$$$

          11280715212D 1   1.00000     0.00000     0

 49 51  0     1  0            999 V2000
    3.7667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -2.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9000   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4667   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -4.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -5.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -5.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4667   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -6.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6792   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -2.8042    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 14  1  0     0  0
  5  3  1  0     0  0
  6 21  1  0     0  0
  7  5  1  0     0  0
  8 18  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11 15  1  0     0  0
 12 16  1  0     0  0
 13  7  1  0     0  0
 14  1  2  0     0  0
 15  9  1  0     0  0
 16  8  1  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 20  1  0     0  0
 20  2  1  0     0  0
 21  8  1  0     0  0
 22  5  2  0     0  0
 23  6  2  0     0  0
 24 11  2  0     0  0
 25 19  2  0     0  0
 26 27  2  0     0  0
 27 33  1  0     0  0
 28 17  1  0     0  0
 13 29  1  6     0  0
 30 11  1  0     0  0
 15 31  1  6     0  0
 32 38  1  0     0  0
 33 36  1  0     0  0
 34 12  1  0     0  0
 35 34  2  0     0  0
 36 25  1  0     0  0
 37 17  1  0     0  0
 38 31  1  0     0  0
 39 35  1  0     0  0
 40 25  1  0     0  0
 41 26  1  0     0  0
 42 26  1  0     0  0
 43 28  1  0     0  0
 44 29  1  0     0  0
 45 32  1  0     0  0
 46 29  1  0     0  0
 47 44  1  0     0  0
 48 37  2  0     0  0
 49 48  1  0     0  0
  4 10  2  0     0  0
 28 39  2  0     0  0
 49 43  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.38721614328026

><pIC50 value against TTDR00716>
9.38721614328026

$$$$

          11280715372D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
    3.4667   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6125   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -0.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1000   -3.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    1.4458    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6125   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.0417    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  7  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 12  2  0     0  0
  8 10  1  0     0  0
  9 13  2  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 21  1  0     0  0
 14  1  1  0     0  0
 15  2  2  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  6  1  0     0  0
 19  8  2  0     0  0
 20 27  2  0     0  0
 21 14  2  0     0  0
 22  4  1  0     0  0
 23 21  1  0     0  0
 24  8  1  0     0  0
 10 25  1  1     0  0
 26 31  1  0     0  0
 27 12  1  0     0  0
 28  7  1  0     0  0
 29  6  2  0     0  0
 30 20  1  0     0  0
 31 25  1  0     0  0
 32 18  1  0     0  0
 33 17  2  0     0  0
 34 17  1  0     0  0
 35 16  2  0     0  0
 36 16  1  0     0  0
 37 18  2  0     0  0
 38 26  1  0     0  0
 39 29  1  0     0  0
 40 39  2  0     0  0
 41 33  1  0     0  0
 42 35  1  0     0  0
 43 36  2  0     0  0
 44 34  2  0     0  0
 45 44  1  0     0  0
 46 43  1  0     0  0
 23 11  2  0     0  0
 37 40  1  0     0  0
 30 28  2  0     0  0
 45 41  2  0     0  0
 46 42  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.18045606445813

><pIC50 value against TTDR00716>
9.18045606445813

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    7.2667   -5.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5292   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  1  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  6  2  0     0  0
 12 19  1  0     0  0
 13  8  1  0     0  0
 14  1  1  0     0  0
 15 10  1  0     0  0
 16  4  2  0     0  0
 17  5  2  0     0  0
 18 24  1  0     0  0
 19 25  2  0     0  0
 20  9  2  0     0  0
 21  9  1  0     0  0
 22 13  1  0     0  0
 23 13  1  0     0  0
 24 15  2  0     0  0
 25 15  1  0     0  0
 26 16  1  0     0  0
 27 26  2  0     0  0
 28 21  2  0     0  0
 29 20  1  0     0  0
 30 28  1  0     0  0
  2  5  1  0     0  0
 17 27  1  0     0  0
 29 30  2  0     0  0
 18 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.82390874094432

><pIC50 value against TTDR00716>
7.82390874094432

$$$$

          11280715232D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    1.6500    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.0917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7875   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9875   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  7  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9 11  1  0     0  0
 10 17  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  5  1  0     0  0
 17  9  2  0     0  0
 18  4  1  0     0  0
 19  6  1  0     0  0
 20  1  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
 24 21  1  0     0  0
 25 23  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
  5  3  1  0     0  0
 16 22  2  0     0  0
 29 30  2  0     0  0
 10 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.34678748622466

><pIC50 value against TTDR00716>
7.34678748622466

$$$$

          11280714492D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    5.8542   -0.1125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1792    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5292   -8.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9167   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2250   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -7.8625    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7500   -8.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1417   -8.7875    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0292    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -0.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6667    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4 15  1  0     0  0
  5 16  1  0     0  0
  6 18  1  0     0  0
  7  1  1  0     0  0
  8 19  1  0     0  0
  9 22  1  0     0  0
 10  3  1  0     0  0
 11 27  1  0     0  0
 12  1  1  0     0  0
 13  2  1  0     0  0
 14  7  2  0     0  0
 15 24  2  0     0  0
 16  6  2  0     0  0
 17  3  1  0     0  0
 18 26  1  0     0  0
 19 34  2  0     0  0
 20  8  1  0     0  0
 21  2  2  0     0  0
 22 23  2  0     0  0
 23 17  1  0     0  0
 24 29  1  0     0  0
 25 28  2  0     0  0
 26 11  1  0     0  0
 27 12  1  0     0  0
 28 20  1  0     0  0
 29 20  2  0     0  0
 30  4  1  0     0  0
 31  4  1  0     0  0
 32  4  1  0     0  0
 33 14  1  0     0  0
 34 23  1  0     0  0
 35  9  1  0     0  0
 36 33  1  0     0  0
 37  7  1  0     0  0
 38 37  2  0     0  0
 39 38  1  0     0  0
 40 35  1  0     0  0
 13 11  1  0     0  0
 33 39  2  0     0  0
  5 10  2  0     0  0
  9  8  2  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.55284196865778

><pIC50 value against TTDR00716>
7.55284196865778

$$$$

          11280714502D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    5.3667   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8500   -2.6750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0667   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3750   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8000   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2542   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6000    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5000   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  2  0     0  0
  7  5  1  0     0  0
  8 22  1  0     0  0
  9  7  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12  3  2  0     0  0
 13  1  2  0     0  0
 14  2  2  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
 17  9  2  0     0  0
  7 18  1  1     0  0
 19 20  1  0     0  0
 20 13  1  0     0  0
 21 10  1  0     0  0
 22 19  1  0     0  0
 23 20  2  0     0  0
 24  9  1  0     0  0
 25  4  2  0     0  0
 26 10  2  0     0  0
 27 25  1  0     0  0
 28 18  1  0     0  0
 29 27  2  0     0  0
 30 21  2  0     0  0
 31 28  1  0     0  0
 32 28  1  0     0  0
 33 26  1  0     0  0
 34 33  2  0     0  0
 12 23  1  0     0  0
 29 21  1  0     0  0
 34 30  1  0     0  0
 16 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.67778070526608

><pIC50 value against TTDR00716>
5.09691001300806

$$$$

          11280715492D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   -1.9926    1.2786    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8056    0.4715    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0146    0.2339    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3940    1.8399    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4112    0.8019    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6032    1.6037    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0930    2.2637    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3502    0.4486    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7345    2.2780    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2578    1.6326    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0862    0.8230    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7045    0.2696    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4905    0.5282    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6615    1.3438    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0411    1.8918    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3502   -0.3746    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3538   -0.7916    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3473   -1.6130    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3764   -2.0148    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0852   -1.5910    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0730   -0.7702    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3764   -2.8381    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0921   -3.2528    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7790    1.5155    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.4419    1.6046    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7955   -2.0028    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7955   -2.8239    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5154   -1.5879    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2271   -1.9981    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9389   -1.5855    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6457   -2.0010    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3599   -1.5915    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3621   -0.7670    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6450   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9351   -0.7673    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3369   -3.2491    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0495   -2.8369    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7628   -3.2480    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4755   -2.8358    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1886   -3.2468    0.0000 C   0  0  0  0  0  0           0  0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 22 36  1  0     0  0
 19 20  1  0     0  0
 36 37  1  0     0  0
 20 21  1  0     0  0
 37 38  1  0     0  0
  4  1  1  0     0  0
 38 39  1  0     0  0
 19 22  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.04095860767891

><pIC50 value against TTDR00716>
8.04095860767891

$$$$

          11280715132D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    5.0542   -3.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7667   -2.7250    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4917   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -3.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3417   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8292   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3042   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7417   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -6.8125    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3667   -5.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2292   -5.5500    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3542   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  2  3  1  1     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11  5  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 11 16  1  6     0  0
 17 24  1  0     0  0
 18 20  1  0     0  0
 19 23  1  0     0  0
 20  6  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23 16  1  0     0  0
 24 25  1  0     0  0
 25 18  1  0     0  0
 26 19  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
 10  7  1  0     0  0
 28 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7

><pIC50 value against TTDR00716>
7

$$$$

          11280715342D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    4.0792   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -4.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6417   -3.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7542   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4167   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -2.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0542    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -4.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5917   -6.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -2.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1292   -3.3500    0.0000 F   0  0  0  0  0  0           0  0  0
    9.5417   -2.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.7042   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.2667    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.0917    0.3083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.0042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6 18  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10 16  1  0     0  0
 11  3  2  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14  8  3  0     0  0
 15  4  1  0     0  0
 16 32  1  0     0  0
 17 21  1  0     0  0
 18 22  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25  7  2  0     0  0
 26 13  1  0     0  0
 27 10  1  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 20  2  0     0  0
 31 33  1  0     0  0
 32 38  1  0     0  0
 33 15  2  0     0  0
 34 30  1  0     0  0
 35 31  1  0     0  0
 36 26  2  0     0  0
 37 26  1  0     0  0
 38 37  2  0     0  0
 39 36  1  0     0  0
  6 17  1  0     0  0
 23 24  1  0     0  0
 19 31  2  0     0  0
 25 30  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.49485002168009

><pIC50 value against TTDR00716>
6.49485002168009

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     1  0            999 V2000
    5.8625   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -6.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -4.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.5042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -5.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7333   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5583   -3.8625    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -3.1625    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
    4.6292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9  5  2  0     0  0
 10 17  2  0     0  0
 11 12  1  0     0  0
 12  7  1  0     0  0
 13  1  1  0     0  0
 14 11  1  0     0  0
 15 21  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  2  2  0     0  0
 19 20  2  0     0  0
 20 18  1  0     0  0
 11 21  1  1     0  0
 22 13  1  0     0  0
  4 19  1  0     0  0
 10 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.03763066432998

><pIC50 value against TTDR00716>
6.03763066432998

$$$$

          11280715362D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    3.4667   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -0.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5917   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8250   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1000   -3.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    1.4458    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6125   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708    0.1458    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  7  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 12  2  0     0  0
  8 10  1  0     0  0
  9 13  2  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 21  1  0     0  0
 14  1  1  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  4  1  0     0  0
 18  6  1  0     0  0
 19  8  2  0     0  0
 20 26  2  0     0  0
 21 14  2  0     0  0
 22 21  1  0     0  0
 23  8  1  0     0  0
 10 24  1  1     0  0
 25 30  1  0     0  0
 26 12  1  0     0  0
 27  7  1  0     0  0
 28  6  2  0     0  0
 29 20  1  0     0  0
 30 24  1  0     0  0
 31 18  1  0     0  0
 32 17  2  0     0  0
 33 17  1  0     0  0
 34 18  2  0     0  0
 35 25  1  0     0  0
 36 28  1  0     0  0
 37 32  1  0     0  0
 38 33  2  0     0  0
 39 36  2  0     0  0
 40 38  1  0     0  0
 11 22  2  0     0  0
 34 39  1  0     0  0
 29 27  2  0     0  0
 40 37  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.03621217265444

><pIC50 value against TTDR00716>
9.03621217265444

$$$$

          11280715492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    1.6279    1.8442    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6267    1.0188    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3378    0.6070    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3358    2.2560    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0521    1.8483    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0532    1.0230    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7673    0.6131    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4808    1.0273    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4757    1.8557    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7611    2.2618    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2817   -0.5450    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5242   -0.2139    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6064    0.6092    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4151    0.7842    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8346    0.0696    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1913   -0.6290    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9099   -0.2212    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6255   -0.6363    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9140    0.6062    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1992    1.0256    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3451   -0.2239    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0562   -0.6380    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0550   -1.4666    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7688   -1.8859    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4849   -1.4726    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4863   -0.6410    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7709   -0.2297    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2011   -1.8867    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.4557   -1.3492    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2393   -1.6006    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8470   -1.0448    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6298   -1.2957    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8045   -2.1007    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1900   -2.6544    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4095   -2.4006    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5890   -2.3571    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3722   -2.6095    0.0000 N   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19  2  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 18 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 14 15  2  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 12 13  2  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  3  6  2  0     0  0
 25 28  1  0     0  0
  6  7  1  0     0  0
 11 29  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
 15 11  1  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 32 33  2  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
  5  4  2  0     0  0
 36 37  3  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.58502665202918

><pIC50 value against TTDR00716>
7.58502665202918

$$$$

          11280715272D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2792   -3.6750    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 14  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10 24  1  0     0  0
 11 10  3  0     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14 20  1  0     0  0
 15 19  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  6  2  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  8  1  0     0  0
 22  9  1  0     0  0
 23 32  2  0     0  0
 24 26  1  0     0  0
 25  4  1  0     0  0
 26 16  1  0     0  0
 27 28  1  0     0  0
 28 12  2  0     0  0
 29 13  1  0     0  0
 30 27  1  0     0  0
 31 33  2  0     0  0
 32 34  1  0     0  0
 33 29  1  0     0  0
 34 29  2  0     0  0
  5 15  1  0     0  0
 21 22  1  0     0  0
 17 27  2  0     0  0
 26 25  2  0     0  0
 23 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6

><pIC50 value against TTDR00716>
6

$$$$

          11280715502D 1   1.00000     0.00000     0

 43 48  0     0  0            999 V2000
    8.3770   -8.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5636   -9.0174    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3527   -9.2569    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9757   -7.6493    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9571   -8.6893    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7644   -7.8849    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2745   -7.2265    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7122   -9.0408    0.0000 C   0  0  3  0  0  0           0  0  0
   11.1041   -7.2117    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6284   -7.8549    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4572   -8.6672    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0744   -9.2195    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8629   -8.9608    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0307   -8.1446    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4122   -7.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7242   -9.8648    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0140  -10.2827    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0241  -11.1031    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7419  -11.5085    0.0000 N   0  0  3  0  0  0           0  0  0
   11.4513  -11.0873    0.0000 C   0  0  3  0  0  0           0  0  0
   11.4429  -10.2606    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7509  -12.3326    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4689  -12.7369    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5883   -7.9735    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.8127   -7.8845    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.1696  -11.4914    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1788  -12.3153    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8786  -11.0713    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0417  -12.7523    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3236  -12.3480    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3175  -11.5269    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6035  -11.1228    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8919  -11.5390    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8988  -12.3640    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6174  -12.7727    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5968  -11.4754    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3058  -11.0554    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0617  -11.3805    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6062  -10.7619    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1862  -10.0529    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3821  -10.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7633   -9.6891    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2426  -12.1844    0.0000 C   0  0  0  0  0  0           0  0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 22 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
 15 10  1  0     0  0
  1  2  2  0     0  0
  8 16  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 28 36  1  0     0  0
  5  8  1  0     0  0
 36 37  1  0     0  0
 37 38  2  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  2  0     0  0
 41 37  1  0     0  0
 16 21  1  0     0  0
 41 42  1  0     0  0
 17 18  1  0     0  0
 38 43  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.11918640771921

><pIC50 value against TTDR00716>
6.11918640771921

$$$$

          11280714542D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    0.5792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1542   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4042   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -3.9542    0.0000 N   0  3  0  0  0  0           0  0  0
    1.0750   -3.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0667   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -3.4917    0.0000 O   0  5  0  0  0  0           0  0  0
    1.0917   -2.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4125   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875   -0.3042    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.5667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -1.3750    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.3750   -1.3292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6167   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  5  1  0     0  0
  9 26  1  0     0  0
 10 19  1  0     0  0
 11 10  1  0     0  0
 12  8  1  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17 11  1  0     0  0
 18 23  1  0     0  0
 19 24  1  0     0  0
 20 11  2  0     0  0
 21  6  1  0     0  0
 22  3  1  0     0  0
 23 15  1  0     0  0
 24 15  1  0     0  0
 25 33  1  0     0  0
 26 34  2  0     0  0
 27 21  2  0     0  0
 28 30  1  0     0  0
 29 17  1  0     0  0
 30 12  2  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 29  2  0     0  0
 34 29  1  0     0  0
 13 27  1  0     0  0
  7  4  1  0     0  0
 18 10  1  0     0  0
 16 28  2  0     0  0
 25  9  2  0     0  0
M  CHG  2   9   1  14  -1
M  END

><pIC50 value against TTDC00065>
7.39794000867204

><pIC50 value against TTDR00716>
7.39794000867204

$$$$

          11280715392D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -1.4375    1.3083    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9792   -0.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.7208    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1583   -0.4667    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0583   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5167   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3000    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2500    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0042   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1792    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    2.2958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3292    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7625    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 17  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12 24  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 16  1  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18  5  1  0     0  0
 19  3  2  0     0  0
 20  9  1  0     0  0
 21  7  2  0     0  0
 22  9  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25  3  1  0     0  0
 26 27  1  0     0  0
 27 10  2  0     0  0
 28 30  1  0     0  0
 29 26  1  0     0  0
 30 32  1  0     0  0
 31 11  2  0     0  0
 32 24  1  0     0  0
 33 14  1  0     0  0
 34 33  2  0     0  0
 23 22  1  0     0  0
  6 15  1  0     0  0
 34 31  1  0     0  0
 20 26  2  0     0  0
 28  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.75696195131371

><pIC50 value against TTDR00716>
5.75696195131371

$$$$

          11280715202D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
   -1.2750   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4875   -1.9000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7958   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3000   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8667   -5.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1375   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -6.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4625   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7 19  1  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10 18  1  0     0  0
 11  7  1  0     0  0
 12 15  1  0     0  0
 13 16  1  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16 10  1  0     0  0
 17 13  2  0     0  0
 18 14  1  0     0  0
 19 10  1  0     0  0
 20  4  2  0     0  0
 21  7  2  0     0  0
 22 12  2  0     0  0
 23 34  1  0     0  0
 24  2  1  0     0  0
 25 17  1  0     0  0
 14 26  1  6     0  0
 27 12  1  0     0  0
 15 28  1  6     0  0
 29 36  1  0     0  0
 30 24  1  0     0  0
 31 13  1  0     0  0
 32 31  2  0     0  0
 33 42  1  0     0  0
 34 43  2  0     0  0
 35 17  1  0     0  0
 36 28  1  0     0  0
 37 32  1  0     0  0
 38 25  1  0     0  0
 39 26  1  0     0  0
 40 29  1  0     0  0
 41 26  1  0     0  0
 42 30  2  0     0  0
 43 30  1  0     0  0
 44 39  1  0     0  0
 45 35  2  0     0  0
 46 45  1  0     0  0
  8  2  1  0     0  0
 33 23  2  0     0  0
 25 37  2  0     0  0
 46 38  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.13076828026902

><pIC50 value against TTDR00716>
7.13076828026902

$$$$

          11280715382D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    8.4125   -2.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5542   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0917   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2292   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -5.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2167   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9417   -1.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3792   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
  5 15  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 16  3  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 13  1  0     0  0
 15  4  2  0     0  0
 16 21  1  0     0  0
 17  3  1  0     0  0
 18 11  1  0     0  0
 19  2  2  0     0  0
 20 10  1  0     0  0
 21 27  2  0     0  0
 22 17  1  0     0  0
 23 20  2  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 28  2  0     0  0
 27 29  1  0     0  0
 28 22  1  0     0  0
 29 22  2  0     0  0
 30 33  2  0     0  0
 31 13  2  0     0  0
 32 14  2  0     0  0
 33 20  1  0     0  0
 34 30  1  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 12 14  1  0     0  0
 34 24  2  0     0  0
 32 35  1  0     0  0
  5  8  2  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.22184874961636

><pIC50 value against TTDR00716>
8.22184874961636

$$$$

          11280715502D 1   1.00000     0.00000     0

 36 36  0     1  0            999 V2000
    7.8667   -7.7583    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8625   -6.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1543   -8.1744    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1460   -6.5244    0.0000 S   0  0  0  0  0  0           0  0  0
    8.5832   -8.1672    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5874   -8.9922    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2956   -7.7511    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0121   -8.1600    0.0000 C   0  0  2  0  0  0           0  0  0
   10.7245   -7.7439    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0163   -8.9850    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3039   -9.4011    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7328   -9.3939    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7203   -6.9189    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4411   -8.1528    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1534   -7.7367    0.0000 C   0  0  2  0  0  0           0  0  0
   12.8700   -8.1456    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5824   -7.7295    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8741   -8.9706    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1493   -6.9117    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5583   -6.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7776   -5.5133    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1874   -4.9228    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3793   -5.1389    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1645   -5.9509    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7562   -6.5380    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7951   -4.5563    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5748   -5.3012    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2989   -8.1384    0.0000 C   0  0  2  0  0  0           0  0  0
   15.0113   -7.7222    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7278   -8.1311    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0071   -6.8973    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3031   -8.9633    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5907   -9.3794    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5949  -10.2044    0.0000 S   0  0  0  0  0  0           0  0  0
   12.8825  -10.6205    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4013   -4.1260    0.0000 C   0  0  0  0  0  0           0  0  0
  1  5  1  0     0  0
 15 19  1  0     0  0
  8 10  1  6     0  0
 19 20  1  0     0  0
  1  3  1  0     0  0
 20 21  2  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 10 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  1     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  9 13  2  0     0  0
 23 26  1  0     0  0
  5  7  1  0     0  0
 21 27  1  0     0  0
  9 14  1  0     0  0
 17 28  1  0     0  0
  2  4  1  0     0  0
 28 29  1  0     0  0
 15 14  1  1     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 29 31  2  0     0  0
 15 16  1  0     0  0
 28 32  1  6     0  0
 32 33  1  0     0  0
 16 17  1  0     0  0
 33 34  1  0     0  0
  8  9  1  0     0  0
 34 35  1  0     0  0
 16 18  2  0     0  0
 22 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7

><pIC50 value against TTDR00716>
7

$$$$

          11280715372D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0500   -3.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    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  2  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  7  6  3  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  2  2  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15  8  2  0     0  0
 16 23  2  0     0  0
 17  7  1  0     0  0
 18 13  1  0     0  0
 19  8  1  0     0  0
  9 20  1  1     0  0
 21 25  1  0     0  0
 22  5  2  0     0  0
 23 17  1  0     0  0
 24 31  2  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 27 14  2  0     0  0
 28 21  1  0     0  0
 29 17  2  0     0  0
 30 22  1  0     0  0
 31 29  1  0     0  0
 32 30  2  0     0  0
 10 18  2  0     0  0
 27 32  1  0     0  0
 24 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.56863623584101

><pIC50 value against TTDR00716>
8.56863623584101

$$$$

  SciTegic06141115222D

 43 45  0  0  1  0            999 V2000
    5.8520   -2.9773    0.0000 C   0  0
    4.4188   -2.9854    0.0000 S   0  3
    5.1377   -3.3962    0.0000 C   0  0
   10.1643   -2.9529    0.0000 C   0  0
    6.5710   -3.3881    0.0000 N   0  0
    8.7268   -2.9610    0.0000 N   0  0
   10.8832   -3.3637    0.0000 N   0  0
   12.3165   -3.3556    0.0000 C   0  0
    9.4406   -1.7123    0.0000 C   0  0
    7.2852   -2.9692    0.0000 C   0  0  2  0  0  0
   11.5975   -2.9448    0.0000 C   0  0  2  0  0  0
    8.7221   -2.1313    0.0000 C   0  0
   10.1549   -1.2976    0.0000 C   0  0
    8.0125   -3.3800    0.0000 C   0  0
    9.4500   -3.3718    0.0000 C   0  0
    4.4141   -2.1556    0.0000 O   0  5
    5.8473   -2.1475    0.0000 O   0  0
   10.1596   -2.1231    0.0000 O   0  0
   12.3212   -4.1854    0.0000 O   0  0
    3.6919   -3.4044    0.0000 C   0  0
   10.1502   -0.4678    0.0000 C   0  0
    7.2805   -2.1394    0.0000 C   0  0
   13.0391   -2.9366    0.0000 O   0  0
   11.5928   -2.1150    0.0000 C   0  0
   12.3024   -0.8663    0.0000 S   0  0
    2.9813   -2.9935    0.0000 C   0  0
    8.7216   -1.3015    0.0000 C   0  0
    8.7170   -0.4717    0.0000 C   0  0
   10.8738   -1.7042    0.0000 C   0  0
   12.3071   -1.6961    0.0000 C   0  0
    9.4312   -0.0528    0.0000 C   0  0
   10.8645   -0.0489    0.0000 C   0  0
    8.0032   -1.7204    0.0000 C   0  0
   13.0250   -0.4473    0.0000 C   0  0
    6.5616   -1.7286    0.0000 C   0  0
    2.9767   -2.1763    0.0000 C   0  0
    2.2587   -3.4167    0.0000 C   0  0
    7.9985   -0.8907    0.0000 C   0  0
   11.5882   -1.2978    0.0000 C   0  0
   11.5918   -0.4680    0.0000 C   0  0
    1.5398   -3.0059    0.0000 C   0  0
    2.2619   -1.7571    0.0000 C   0  0
    1.5351   -2.1762    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4 15  1  0
  5  1  1  0
  6 14  1  0
  7  4  1  0
  8 11  1  0
  9 12  1  0
 10  5  1  0
 11  7  1  0
 12  6  1  0
 13  9  2  0
 14 10  1  0
 15  6  1  0
 16  2  1  0
 17  1  2  0
 18  4  2  0
 19  8  2  0
 20  2  1  0
 21 13  1  0
 10 22  1  1
 23  8  1  0
 11 24  1  1
 25 30  1  0
 26 20  1  0
 27  9  1  0
 28 27  2  0
 29 13  1  0
 30 24  1  0
 31 28  1  0
 32 21  1  0
 33 22  1  0
 34 25  1  0
 35 22  1  0
 36 26  1  0
 37 26  2  0
 38 33  1  0
 39 29  2  0
 40 39  1  0
 41 37  1  0
 42 36  2  0
 43 41  2  0
 43 42  1  0
 21 31  2  0
 40 32  2  0
M  CHG  2   2   1  16  -1
M  END

><pIC50 value against TTDC00065>
6.79588001734407

><pIC50 value against TTDR00716>
6.79588001734407

$$$$

          11280715262D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    2.3667   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.9375    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6667   -3.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3167   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6917   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -1.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0917   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -0.8417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.0917   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  9  1  0     0  0
  7 10  2  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12 13  2  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15 21  1  0     0  0
 16 11  1  0     0  0
 17 14  1  0     0  0
 18  4  1  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 23  2  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 25  1  0     0  0
 25 11  2  0     0  0
  3  2  1  0     0  0
 18 24  2  0     0  0
 15 20  2  0     0  0
  7 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.88605664769316

><pIC50 value against TTDR00716>
5.88605664769316

$$$$

          11280715292D 1   1.00000     0.00000     0

 45 44  0     1  0            999 V2000
    5.0417   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4750   -3.7625    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9042   -3.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -2.2500    0.0000 P   0  0  3  0  0  0           0  0  0
    4.3292   -4.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6167   -3.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3292   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -4.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1875   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -5.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2750   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -2.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -2.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3167   -4.9792    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0417   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6042   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -6.2500    0.0000 S   0  0  0  0  0  0           0  0  0
    0.5667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6 18  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9 11  1  0     0  0
 10  8  1  0     0  0
 11  5  1  0     0  0
 12 10  1  0     0  0
 13 20  1  0     0  0
 14  1  2  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
 17  9  2  0     0  0
 18 12  1  0     0  0
 19 13  2  0     0  0
 20  6  1  0     0  0
 21 10  2  0     0  0
 22 25  2  0     0  0
 23 24  2  0     0  0
 24 32  1  0     0  0
 25 33  1  0     0  0
 26  6  1  0     0  0
  4 27  1  1     0  0
  7 28  1  6     0  0
 29  9  1  0     0  0
 11 30  1  6     0  0
 31 36  1  0     0  0
 32 35  1  0     0  0
 33 34  1  0     0  0
 34 19  1  0     0  0
 35 22  1  0     0  0
 36 30  1  0     0  0
 37 19  1  0     0  0
 38 23  1  0     0  0
 39 23  1  0     0  0
 40 22  1  0     0  0
 41 31  1  0     0  0
 42 28  1  0     0  0
 43 27  1  0     0  0
 44 27  1  0     0  0
 45 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.22184874961636

><pIC50 value against TTDR00716>
8.22184874961636

$$$$

          11280714492D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    1.1750    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    0.5583    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5000    0.6333    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3750    1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5125   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750    2.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.4417    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.3958   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
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 11  2  1  0     0  0
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 13 24  1  0     0  0
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 16  5  1  0     0  0
 17  6  1  0     0  0
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 22 15  1  0     0  0
 23  2  1  0     0  0
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 27 21  2  0     0  0
 28 20  1  0     0  0
 29  3  1  0     0  0
 30  6  2  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
  4  7  2  0     0  0
 28 24  2  0     0  0
 16 19  2  0     0  0
 25 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.18045606445813

><pIC50 value against TTDR00716>
9.18045606445813

$$$$

          11280715582D 1   1.00000     0.00000     0

 72 78  0     1  0            999 V2000
   10.4542   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9875   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1292   -3.5292    0.0000 C   0  0  1  0  0  0           0  0  0
   10.3500   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5542   -3.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -3.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9167   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7000   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2667   -3.1167    0.0000 C   0  0  1  0  0  0           0  0  0
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   13.1292   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8417   -3.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4375    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
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 11  1  2  0     0  0
 12  5  1  0     0  0
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 20  1  1  0     0  0
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 15 23  1  1     0  0
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 30  5  2  0     0  0
 31  3  2  0     0  0
 32  4  2  0     0  0
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 39 33  1  0     0  0
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 49 42  1  0     0  0
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 51 53  1  0     0  0
 52 19  1  0     0  0
 53 41  1  0     0  0
 27 54  1  1     0  0
 55 26  1  0     0  0
 56 49  2  0     0  0
 57 49  1  0     0  0
 58 50  2  0     0  0
 59 50  1  0     0  0
 60 51  1  0     0  0
 61 51  2  0     0  0
 62 52  2  0     0  0
 63 62  1  0     0  0
 64 61  1  0     0  0
 65 60  2  0     0  0
 66 56  1  0     0  0
 67 58  1  0     0  0
 68 59  2  0     0  0
 69 57  2  0     0  0
 70 68  1  0     0  0
 71 64  2  0     0  0
 72 69  1  0     0  0
  8 26  1  0     0  0
 55 63  2  0     0  0
 71 65  1  0     0  0
 40 48  2  0     0  0
 24 25  1  0     0  0
 70 67  2  0     0  0
 66 72  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.69897000433602

><pIC50 value against TTDR00716>
7.69897000433602

$$$$

          11280715502D 1   1.00000     0.00000     0

 43 48  0     0  0            999 V2000
   13.4883  -19.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5395  -14.9197    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7261  -15.7247    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5151  -15.9640    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1382  -14.3567    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1194  -15.3966    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9268  -14.5923    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4368  -13.9339    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8745  -15.7481    0.0000 C   0  0  3  0  0  0           0  0  0
   10.2663  -13.9190    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7905  -14.5622    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6194  -15.3744    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2365  -15.9267    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0249  -15.6681    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.5743  -14.3032    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.7587  -18.1823    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7680  -19.0062    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5900  -20.2259    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3993  -20.3857    0.0000 N   0  0  3  0  0  0           0  0  0
   14.8014  -19.6653    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2405  -19.0603    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7454  -21.1334    0.0000 C   0  0  0  0  0  0           0  0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
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 23 24  2  0     0  0
 11 12  2  0     0  0
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 15 26  1  0     0  0
 12 13  1  0     0  0
 21 27  1  0     0  0
  6  7  1  0     0  0
 27 28  2  0     0  0
 13 14  2  0     0  0
 27 29  1  0     0  0
  4  6  2  0     0  0
 23 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  7  8  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  2  3  2  0     0  0
  9 17  1  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 17 18  1  0     0  0
 29 37  1  0     0  0
  6  9  1  0     0  0
 37 38  1  0     0  0
 38  1  1  0     0  0
  1 39  2  0     0  0
  7  5  2  0     0  0
  8 10  1  0     0  0
  9 12  1  0     0  0
 10 11  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 42  2  0     0  0
 42  1  1  0     0  0
 17 22  1  0     0  0
 40 43  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.58502665202918

><pIC50 value against TTDR00716>
7.58502665202918

$$$$

          11280715392D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -1.4375    1.3083    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9792   -0.7417    0.0000 N   0  0  2  0  0  0           0  0  0
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   -0.9250    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.0583   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.5083   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8083    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3000    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.2500    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8458    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1792    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    2.2958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3292    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7625    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  2  3  1  6     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6 17  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12 25  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 16  1  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18  5  1  0     0  0
 19  3  2  0     0  0
 20  9  1  0     0  0
 21  7  2  0     0  0
 22  9  1  0     0  0
 23  3  1  0     0  0
 24 14  1  0     0  0
 25 13  1  0     0  0
 26 27  1  0     0  0
 27 10  2  0     0  0
 28 30  1  0     0  0
 29 26  1  0     0  0
 30 32  1  0     0  0
 31 11  2  0     0  0
 32 25  1  0     0  0
 33 14  1  0     0  0
 34 23  1  0     0  0
 35 33  2  0     0  0
 24 22  1  0     0  0
  6 15  1  0     0  0
 35 31  1  0     0  0
 20 26  2  0     0  0
 28  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.15490195998574

><pIC50 value against TTDR00716>
5.15490195998574

$$$$

          11280715492D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    1.9022    0.6603    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9010   -0.1652    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6121   -0.5771    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6101    1.0719    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3264    0.6642    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3275   -0.1611    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0416   -0.5710    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7551   -0.1568    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    0.6716    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0354    1.0779    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0074   -1.7289    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2499   -1.3980    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3321   -0.5749    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1408   -0.3998    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5603   -1.1145    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4656   -1.8131    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1842   -1.4053    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8998   -1.8202    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1882   -0.5779    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4735   -0.1584    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6194   -1.4079    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3305   -1.8220    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3293   -2.6506    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0431   -3.0700    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7592   -2.6567    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7605   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0452   -1.4138    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4754   -3.0708    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.1814   -2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9650   -2.7846    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5727   -2.2288    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3555   -2.4797    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5302   -3.2847    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9158   -3.8385    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1352   -3.5847    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3147   -3.5411    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0979   -3.7935    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6078    1.8966    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8932    2.3046    0.0000 C   0  0  0  0  0  0           0  0  0
 17 19  1  0     0  0
 19  2  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 18 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 14 15  2  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 12 13  2  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  3  6  2  0     0  0
 25 28  1  0     0  0
  6  7  1  0     0  0
 11 29  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  2  0     0  0
 15 11  1  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 32 33  2  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
  5  4  2  0     0  0
 36 37  3  0     0  0
 33 36  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
  4 38  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.01547268665621

><pIC50 value against TTDR00716>
7.01547268665621

$$$$

          11280715102D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    4.8375   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1375   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -0.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0500   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -5.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6542    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7167   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7625    0.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1125   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -1.6917    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 16  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10 23  1  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15  6  1  0     0  0
 16 20  1  0     0  0
 17 19  1  0     0  0
 18  6  2  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 24  1  0     0  0
 22 27  1  0     0  0
 23 28  1  0     0  0
 24 12  2  0     0  0
 25 15  1  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 28 25  1  0     0  0
 29 10  1  0     0  0
 30  9  1  0     0  0
 31 13  2  0     0  0
 32 31  1  0     0  0
  4 17  1  0     0  0
 14  7  1  0     0  0
 32 30  2  0     0  0
 11 21  2  0     0  0
 10 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.74714696902011

><pIC50 value against TTDR00716>
5.74714696902011

$$$$

          11280714522D 1   1.00000     0.00000     0

 42 44  0     0  0            999 V2000
    2.1417    0.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9500    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875    1.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6792    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0375    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375    0.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4833   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    0.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    0.0125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5875    1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  2  0     0  0
  4 14  1  0     0  0
  5  1  1  0     0  0
  6  9  3  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9 22  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13 17  1  0     0  0
 14 10  1  0     0  0
 15  4  2  0     0  0
 16 13  2  0     0  0
 17 14  1  0     0  0
 18 21  2  0     0  0
 19 20  2  0     0  0
 20 26  1  0     0  0
 21 25  1  0     0  0
 22 28  2  0     0  0
 23 11  1  0     0  0
 24  8  1  0     0  0
 25 32  1  0     0  0
 26 33  1  0     0  0
 27 29  2  0     0  0
 28 30  1  0     0  0
 29 23  1  0     0  0
 30 23  2  0     0  0
 31 24  1  0     0  0
 32 16  1  0     0  0
 33 18  1  0     0  0
 34 16  1  0     0  0
 35 19  1  0     0  0
 36 19  1  0     0  0
 37 18  1  0     0  0
 38 31  2  0     0  0
 39 31  1  0     0  0
 40 39  2  0     0  0
 41 38  1  0     0  0
 42 40  1  0     0  0
  3  7  1  0     0  0
 22 27  1  0     0  0
 42 41  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6

><pIC50 value against TTDR00716>
6

$$$$

          11280715432D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.8000    0.3458    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3458   -0.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0917    0.7583    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3667    0.3583    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0708   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4917    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208    1.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7708    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542    1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15 20  3  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  5  2  0     0  0
 19  3  1  0     0  0
 20 25  1  0     0  0
 21  6  2  0     0  0
 22  9  2  0     0  0
 23  7  2  0     0  0
 24 19  1  0     0  0
 25 23  1  0     0  0
 26 24  2  0     0  0
 27 25  2  0     0  0
 28  8  1  0     0  0
 29  9  1  0     0  0
 30 22  1  0     0  0
 31 24  1  0     0  0
 32 29  2  0     0  0
 33 32  1  0     0  0
 33 30  2  0     0  0
  6  2  1  0     0  0
 27 21  1  0     0  0
 10 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.04575749056067

><pIC50 value against TTDR00716>
9.04575749056067

$$$$

          11280715252D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -2.1375    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875    0.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4208    0.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4458    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.4958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6958   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2250    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.8000    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7083   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -0.4000    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 12  1  0     0  0
  5  1  1  0     0  0
  6  3  3  0     0  0
  7 16  2  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10 14  3  0     0  0
 11 13  3  0     0  0
 12  1  2  0     0  0
 13 20  1  0     0  0
 14 24  1  0     0  0
 15  5  1  0     0  0
 16 18  1  0     0  0
 17  6  1  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20 25  1  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24 26  1  0     0  0
 25 23  2  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28  2  1  0     0  0
 29 17  1  0     0  0
 30 17  1  0     0  0
 31 17  1  0     0  0
  9  4  2  0     0  0
 24 27  2  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.20760831050175

><pIC50 value against TTDR00716>
9.20760831050175

$$$$

          11280715262D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    2.3667   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.9375    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6667   -3.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0917   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6917   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9375   -5.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625   -1.6750    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0750   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -2.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4292   -2.4375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4292   -3.9375    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5 18  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10 16  1  0     0  0
 11 17  2  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 14  1  0     0  0
 16  4  1  0     0  0
 17 10  1  0     0  0
 18 12  1  0     0  0
 19  5  1  0     0  0
 20 19  2  0     0  0
 21 22  2  0     0  0
 22 10  1  0     0  0
 23  7  1  0     0  0
 24 14  1  0     0  0
 25 15  1  0     0  0
  4  3  1  0     0  0
 15  9  2  0     0  0
 20 13  1  0     0  0
 21 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.85387196432176

><pIC50 value against TTDR00716>
5.85387196432176

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    3.9792   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -1.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5667   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.1292    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12 19  2  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15  6  2  0     0  0
 16  8  2  0     0  0
 17 21  1  0     0  0
 18 24  2  0     0  0
 19 25  1  0     0  0
 20 13  1  0     0  0
 21 13  1  0     0  0
 22  9  1  0     0  0
 23  9  2  0     0  0
 24 14  1  0     0  0
 25 14  2  0     0  0
 26 15  1  0     0  0
 27 26  2  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 28  2  0     0  0
  8  3  1  0     0  0
 16 27  1  0     0  0
 20 17  1  0     0  0
 30 29  1  0     0  0
 18 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.79588001734407

><pIC50 value against TTDR00716>
6.79588001734407

$$$$

          11280715132D 1   1.00000     0.00000     0

 32 32  0     1  0            999 V2000
    3.2625   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9792   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9792   -1.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8375   -1.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7000   -1.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2625   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5500   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917   -0.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4042   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -2.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    0.1208    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4167    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -3.5917    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5500   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 14  1  0     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
  8 13  1  1     0  0
 14 15  1  0     0  0
 15  9  1  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
  9 18  1  6     0  0
  7 19  1  6     0  0
 20 23  1  0     0  0
 21 13  1  0     0  0
 22 24  1  0     0  0
  6 23  1  1     0  0
 24 19  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 21  1  0     0  0
 29 21  2  0     0  0
 30 29  1  0     0  0
 31 28  2  0     0  0
 32 30  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.58502665202918

><pIC50 value against TTDR00716>
7.58502665202918

$$$$

          11280715502D 1   1.00000     0.00000     0

 43 48  0     0  0            999 V2000
    0.6075    0.6514    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7941   -0.1537    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5833   -0.3931    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2062    1.2146    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1877    0.1744    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9950    0.9789    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5052    1.6374    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9430   -0.1771    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3348    1.6522    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8592    1.0090    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6879    0.1965    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3052   -0.3558    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0938   -0.0971    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2616    0.7192    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6430    1.2680    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9549   -1.0012    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2446   -1.4191    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2547   -2.2396    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9726   -2.6450    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6820   -2.2238    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6736   -1.3970    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9816   -3.4692    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6996   -3.8734    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1813    0.8903    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.0437    0.9793    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4004   -2.6278    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4096   -3.4519    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1095   -2.2078    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2723   -3.8889    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542   -3.4846    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5481   -2.6635    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8340   -2.2592    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1223   -2.6755    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -3.5005    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8479   -3.9093    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8277   -2.6118    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5368   -2.1918    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2551   -2.5959    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9642   -2.1758    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7190   -2.5046    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2634   -1.8861    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8434   -1.1769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0393   -1.3574    0.0000 C   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 22 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
 15 10  1  0     0  0
  1  2  2  0     0  0
  8 16  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 28 36  1  0     0  0
  5  8  1  0     0  0
 36 37  1  0     0  0
  6  4  2  0     0  0
 37 38  1  0     0  0
  7  9  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 40 41  2  0     0  0
 41 42  1  0     0  0
 42 43  2  0     0  0
 43 39  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
10

><pIC50 value against TTDR00716>
10

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    6.2417   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -3.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2417   -5.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8625   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -6.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3042   -4.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7750   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -6.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -3.1250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4792   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  7  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  8  1  0     0  0
 18  5  1  0     0  0
 19  8  1  0     0  0
 20 27  2  0     0  0
 21 12  1  0     0  0
 22 23  1  0     0  0
 23  9  2  0     0  0
 24 22  1  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27 18  1  0     0  0
 28 10  2  0     0  0
 29 33  2  0     0  0
 30 12  1  0     0  0
 31 18  2  0     0  0
 32 30  2  0     0  0
 33 31  1  0     0  0
  6 15  1  0     0  0
 29 20  1  0     0  0
 21 19  1  0     0  0
 32 28  1  0     0  0
 17 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.07058107428571

><pIC50 value against TTDR00716>
6.07058107428571

$$$$

  CDK    5/12/10,14:52

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.7277   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578   -1.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550   -0.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396   -0.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839   -0.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2968   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0128   -0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000   -1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076   -1.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3174   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7630   -0.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9310    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3154    0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697    2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0853    2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5352    0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4371    0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492    0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471    1.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    0.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690    2.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    3.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    2.1106    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -2.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  1  1  0  0  0  0 
 24 25  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 12 13  2  0  0  0  0 
 19 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  3  0  0  0  0 
 14 10  1  0  0  0  0 
 26 30  1  0  0  0  0 
  5  7  1  0  0  0  0 
  2 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  3  0  0  0  0 
M  END

><pIC50 value against TTDC00065>
9.43179827593301

><pIC50 value against TTDR00716>
9.43179827593301

$$$$

          11280715042D 1   1.00000     0.00000     0

 33 32  0     0  0            999 V2000
   17.4292   -5.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1417   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   17.8417   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -6.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0125   -5.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4625   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7167   -4.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -6.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500   -5.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0042   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2917   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4417   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1542   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8667   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5792   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3 18  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  1  1  0     0  0
 13  7  2  0     0  0
 14  1  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 14  1  0     0  0
 20 27  1  0     0  0
 21 19  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 21  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.34678748622466

><pIC50 value against TTDR00716>
8.34678748622466

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    5.7000   -3.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4542   -4.9917    0.0000 N   0  3  0  0  0  0           0  0  0
    6.2417   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -3.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6125   -4.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6042   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -3.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9417   -4.7042    0.0000 O   0  5  0  0  0  0           0  0  0
    4.9000   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4750   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 22  2  0     0  0
  3  1  1  0     0  0
  1  4  1  0     0  0
  5 15  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14  4  1  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17 14  1  0     0  0
 18  8  1  0     0  0
 19  6  2  0     0  0
 20  8  1  0     0  0
 21 12  1  0     0  0
 22 29  1  0     0  0
 23 28  2  0     0  0
 24 26  1  0     0  0
 25 13  1  0     0  0
 26  9  2  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29 25  2  0     0  0
 30 10  2  0     0  0
 31 12  1  0     0  0
 32 31  2  0     0  0
 21 20  1  0     0  0
  5 17  1  0     0  0
 30 32  1  0     0  0
 18 24  2  0     0  0
  2 23  1  0     0  0
M  CHG  2   2   1  11  -1
M  END

><pIC50 value against TTDC00065>
6.13076828026902

><pIC50 value against TTDR00716>
6.13076828026902

$$$$

          11280715362D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -2.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2208   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    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  2  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9  4  1  0     0  0
 10  8  2  0     0  0
 11 21  1  0     0  0
 12  3  1  0     0  0
 13  1  1  0     0  0
 14 11  2  0     0  0
 15  2  2  0     0  0
 16  5  1  0     0  0
 17  7  2  0     0  0
 18 13  2  0     0  0
 19 18  1  0     0  0
 20  7  1  0     0  0
 21 24  1  0     0  0
  9 22  1  1     0  0
 23 26  1  0     0  0
 24 18  1  0     0  0
 25  5  2  0     0  0
 26 22  1  0     0  0
 27 16  1  0     0  0
 28 16  2  0     0  0
 29 23  1  0     0  0
 30 25  1  0     0  0
 31 30  2  0     0  0
 12 19  2  0     0  0
 28 31  1  0     0  0
 10  6  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.82390874094432

><pIC50 value against TTDR00716>
9.82390874094432

$$$$

          11280715272D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
    2.3667   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.9375    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.5625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0917   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.8125    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6917   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6917   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625   -1.6750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -2.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7250   -4.6792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4292   -2.4375    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  6  1  0     0  0
  5 17  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  3  1  0     0  0
  9 13  1  0     0  0
 10 15  2  0     0  0
  6 11  1  1     0  0
 12  7  1  0     0  0
  4 13  1  1     0  0
 14 20  1  0     0  0
 15  9  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18  5  1  0     0  0
 19 18  2  0     0  0
 20 16  2  0     0  0
 21 22  2  0     0  0
 22  9  1  0     0  0
 23  7  1  0     0  0
 24  8  1  0     0  0
 25 20  1  0     0  0
  4  2  1  0     0  0
 14  8  2  0     0  0
 19 12  1  0     0  0
 10 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.79588001734407

><pIC50 value against TTDR00716>
5.79588001734407

$$$$

          11280715072D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    6.0000   -4.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6000   -4.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8875   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -4.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9000   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -3.7625    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7875   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -4.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5875   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6875   -4.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -3.3000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6750   -3.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7875   -4.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4750   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -2.7625    0.0000 S   0  0  0  0  0  0           0  0  0
    7.4625   -2.2042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.9125   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  2  5  1  1     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9 10  2  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12 13  1  0     0  0
 13  7  1  0     0  0
 14  3  2  0     0  0
 15  8  2  0     0  0
 16 12  1  0     0  0
 17 16  1  0     0  0
 18  8  1  0     0  0
 13 19  1  1     0  0
 11 20  1  6     0  0
 21 17  1  0     0  0
 22 26  1  0     0  0
 23 27  1  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 17 26  1  6     0  0
 27 20  1  0     0  0
 28 23  1  0     0  0
 29 19  1  0     0  0
 30 19  1  0     0  0
 31 25  2  0     0  0
 32 31  1  0     0  0
  9  5  1  0     0  0
 24 32  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.1249387366083

><pIC50 value against TTDR00716>
9.1249387366083

$$$$

          11280715022D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -1.9083   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6208   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    1.5333    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9083   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625    2.2583    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0875   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208    0.5833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4125   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2458   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    2.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    2.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3417    1.5833    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3792    2.9375    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0958    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
  5  7  2  0     0  0
  6 14  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9 13  3  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13 27  1  0     0  0
 14 16  1  0     0  0
 15  1  1  0     0  0
 16 20  1  0     0  0
 17  3  2  0     0  0
 18 26  1  0     0  0
 19 25  1  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24  6  1  0     0  0
 25  8  1  0     0  0
 26  8  1  0     0  0
 27 30  1  0     0  0
 28 15  1  0     0  0
 29 31  1  0     0  0
 30 32  2  0     0  0
 31 28  2  0     0  0
 32 28  1  0     0  0
 33 16  2  0     0  0
 34 20  2  0     0  0
 35 36  2  0     0  0
 36 34  1  0     0  0
  5 10  1  0     0  0
 27 29  2  0     0  0
 19  4  1  0     0  0
 35 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.07058107428571

><pIC50 value against TTDR00716>
9.07058107428571

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
   -1.9041   -1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -1.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2305   -1.7368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0589   -0.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615   -0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -0.1291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5865    0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115    2.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240    2.7288    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    2.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740    1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8885   -0.5416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4596    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    1.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838    2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128    1.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -0.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -0.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983   -2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128   -2.6041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  6  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  6  0  0  0
  7 16  1  6  0  0  0
  8  9  2  0  0  0  0
 14  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END

><pIC50 value against TTDC00065>
9.09691001300806

><pIC50 value against TTDR00716>
9.09691001300806

$$$$

          11280714492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -0.5250    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -0.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7417    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    0.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    1.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6083    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    3.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250    3.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -4.1042    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  9  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  3  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12 14  3  0     0  0
 13  1  2  0     0  0
 14 15  1  0     0  0
 15 18  2  0     0  0
 16  6  2  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19  2  1  0     0  0
 20  7  1  0     0  0
 21  5  1  0     0  0
 22 10  2  0     0  0
 23 17  1  0     0  0
 24 17  2  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 22  1  0     0  0
 28 27  2  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
  8 11  2  0     0  0
  4 15  1  0     0  0
 30 31  2  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.48148606012211

><pIC50 value against TTDR00716>
8.48148606012211

$$$$

          11280714582D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    6.9042   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -3.2667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3417   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0625   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0417   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7625   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3375   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4875   -3.6667    0.0000 S   0  0  0  0  0  0           0  0  0
    8.5917   -1.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4875   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4750   -3.6917    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  3  2  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  6  1  0     0  0
  7 15  1  1     0  0
 13 16  1  1     0  0
 17 24  1  0     0  0
 18 26  1  0     0  0
 19  3  1  0     0  0
 20  2  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 13  1  0     0  0
 25 23  1  0     0  0
 26 15  1  0     0  0
 27 18  1  0     0  0
 28 14  1  0     0  0
 21  5  1  0     0  0
 25  9  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.48811663902113

><pIC50 value against TTDR00716>
6.48811663902113

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    7.2667   -5.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9792   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -7.9792    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  8  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12 19  1  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 22  1  0     0  0
 19 23  2  0     0  0
 20 13  1  0     0  0
 21 13  1  0     0  0
 22 15  2  0     0  0
 23 15  1  0     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
 26 16  1  0     0  0
 27 26  2  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  2  6  1  0     0  0
 17 27  1  0     0  0
 29 30  2  0     0  0
 18 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.06123017721688

><pIC50 value against TTDR00716>
5.06123017721688

$$$$

          11280714502D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    5.8750   -3.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4917   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6042   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0042   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -3.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6042   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0917   -3.1875    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4750   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 11 12  1  1     0  0
 13 14  1  0     0  0
 14 11  1  0     0  0
  5 15  1  1     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 21  1  0     0  0
  5  3  1  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.61978875828839

><pIC50 value against TTDR00716>
7.61978875828839

$$$$

          11280715392D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   11.7667   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -2.4250    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3292   -3.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4250   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3167   -4.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4625   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3375   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6292   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -5.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7625   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7667   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.5042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667   -4.5292    0.0000 C   0  0  3  0  0  0           0  0  0
   11.0375   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917   -1.4375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.3750   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3625   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2042   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  7  1  0     0  0
  7 15  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13  1  2  0     0  0
 14  8  2  0     0  0
 15 29  1  0     0  0
 16 19  1  0     0  0
 17  6  1  0     0  0
 18 17  1  0     0  0
 19  6  1  0     0  0
 20  9  1  0     0  0
 21  7  2  0     0  0
 22  3  1  0     0  0
 23  3  1  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26 14  1  0     0  0
 27 28  1  0     0  0
 28 11  2  0     0  0
 29 31  1  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 32 27  1  0     0  0
 33 12  2  0     0  0
 34 14  1  0     0  0
 35 25  1  0     0  0
 36 25  1  0     0  0
 37 25  1  0     0  0
 38 34  2  0     0  0
 29 30  1  0     0  0
 18  5  1  0     0  0
 26 24  1  0     0  0
 38 33  1  0     0  0
 20 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.13076828026902

><pIC50 value against TTDR00716>
5.13076828026902

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -1.1583   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333    1.3583    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1833   -0.4375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6833    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    0.7583    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7583    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6625   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8625    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.7250    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4625    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625    2.0375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4125   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 25  1  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22  9  2  0     0  0
 23  8  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26 10  2  0     0  0
 27 31  1  0     0  0
 28 12  1  0     0  0
 29 23  1  0     0  0
 30 28  2  0     0  0
 31 29  2  0     0  0
 15  5  1  0     0  0
 27 19  2  0     0  0
 20 18  1  0     0  0
 30 26  1  0     0  0
 17 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.30102999566398

><pIC50 value against TTDR00716>
6.30102999566398

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.7667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9417   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -4.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3667   -5.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7542   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6750   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  3  1  0     0  0
  9 14  1  0     0  0
 10 15  1  0     0  0
 11  6  2  0     0  0
 12 10  1  0     0  0
 13 12  2  0     0  0
 14 10  2  0     0  0
 15  4  1  0     0  0
 16  3  2  0     0  0
 17 25  1  0     0  0
 18 11  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22 11  1  0     0  0
 23 19  2  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
 27 18  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
  7  4  1  0     0  0
 24 17  1  0     0  0
 18 26  2  0     0  0
 13  9  1  0     0  0
 29 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.52287874528034

><pIC50 value against TTDR00716>
7.52287874528034

$$$$

          11280715202D 1   1.00000     0.00000     0

 44 46  0     1  0            999 V2000
    3.1042   -5.6542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5292   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9542   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
   10.2417   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3875   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8875   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6750   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8167   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9542   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.9542   -6.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6750   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2417   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -7.7167    0.0000 S   0  0  0  0  0  0           0  0  0
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    9.5292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.5292   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2500   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -6.4750    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 18  1  0     0  0
  5  3  1  0     0  0
  6 16  1  0     0  0
  7  4  1  0     0  0
  8 11  1  0     0  0
  9 12  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  9  2  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 10  1  0     0  0
 17  1  1  0     0  0
 18  6  1  0     0  0
 19  3  2  0     0  0
 20  4  2  0     0  0
 21  8  2  0     0  0
 22 13  1  0     0  0
 10 23  1  6     0  0
 24  8  1  0     0  0
 11 25  1  6     0  0
 26 31  1  0     0  0
 27 17  1  0     0  0
 28  9  1  0     0  0
 29 28  2  0     0  0
 30 13  1  0     0  0
 31 25  1  0     0  0
 32 29  1  0     0  0
 33 22  1  0     0  0
 34 23  1  0     0  0
 35 26  1  0     0  0
 36 23  1  0     0  0
 37 27  2  0     0  0
 38 27  1  0     0  0
 39 34  1  0     0  0
 40 30  2  0     0  0
 41 40  1  0     0  0
 42 38  2  0     0  0
 43 37  1  0     0  0
 44 42  1  0     0  0
 44 43  2  0     0  0
 22 32  2  0     0  0
 41 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.50863830616573

><pIC50 value against TTDR00716>
6.50863830616573

$$$$

          11280715512D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -4.6419  -24.9220    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3381  -23.6864    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1437  -23.5088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5615  -24.2202    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0141  -24.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2580  -24.5075    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5314  -23.8595    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3537  -22.8619    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3862  -21.2152    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0951  -21.6454    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0766  -22.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6636  -21.6151    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6495  -22.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0686  -22.8346    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7731  -22.4106    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7549  -21.5852    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0363  -21.1918    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3918  -24.2176    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4737  -22.7527    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1917  -25.6433    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8093  -24.9353    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9623  -25.6889    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.7704  -25.8771    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8352  -26.7187    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0749  -27.0271    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5347  -26.3964    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5466  -24.9253    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1709  -24.5181    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8802  -24.9403    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5971  -24.5338    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6038  -23.7079    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8874  -23.2903    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1733  -23.6992    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3215  -23.2994    0.0000 S   0  0  3  0  0  0           0  0  0
    3.0310  -22.8811    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7344  -24.0121    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9104  -22.5856    0.0000 O   0  0  0  0  0  0           0  0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  8 13  2  0     0  0
 31 34  1  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
 17 12  1  0     0  0
 34 36  2  0     0  0
  3  4  1  0     0  0
 34 37  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.95860731484177

><pIC50 value against TTDR00716>
8.95860731484177

$$$$

          11280714492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    2.9750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0917   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  5  3  0     0  0
  4 13  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7 10  2  0     0  0
  8  1  1  0     0  0
  9  8  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  2  1  0     0  0
 13 14  1  0     0  0
 14 11  2  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19 17  2  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 22  1  0     0  0
  2  9  1  0     0  0
  7  4  1  0     0  0
 21 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.06550154875643

><pIC50 value against TTDR00716>
6.06550154875643

$$$$

          11280715022D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -3.3375   -0.2042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6750    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792    1.4458    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7625    1.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0208    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458    0.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2542   -3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9458    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    1.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    3.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3333   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042    2.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3500    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    2.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917    3.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 21  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8 11  1  0     0  0
  9 14  3  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 23  1  0     0  0
 13  3  1  0     0  0
 14 26  1  0     0  0
 15  7  1  0     0  0
 16  1  1  0     0  0
 17 18  1  0     0  0
 18  7  2  0     0  0
 19  3  2  0     0  0
 20 15  1  0     0  0
 21 25  1  0     0  0
 22 24  1  0     0  0
 23 13  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26 29  2  0     0  0
 27 16  1  0     0  0
 28 30  2  0     0  0
 29 31  1  0     0  0
 30 27  1  0     0  0
 31 27  2  0     0  0
 32 12  2  0     0  0
 33 32  1  0     0  0
 34 33  2  0     0  0
  5 10  1  0     0  0
 28 26  1  0     0  0
  4 22  1  0     0  0
 34 18  1  0     0  0
 17 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.96257350205938

><pIC50 value against TTDR00716>
7.96257350205938

$$$$

          11280715262D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.5667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -3.2500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2917   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9625   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -4.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7417   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -0.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  3  2  0     0  0
 12 17  1  0     0  0
 13 16  1  0     0  0
 14  7  1  0     0  0
 15  5  2  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22  8  2  0     0  0
 23 21  1  0     0  0
 24  9  2  0     0  0
 25 11  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 25  2  0     0  0
 13  4  1  0     0  0
 19 18  1  0     0  0
 24 29  1  0     0  0
 14 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.0087739243075

><pIC50 value against TTDR00716>
5.0087739243075

$$$$

          11280714512D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    7.2375   -1.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6250   -1.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -1.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 13  1  0     0  0
  5 16  1  0     0  0
  6 26  1  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  3  1  0     0  0
 10 27  1  0     0  0
 11 14  3  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  4  2  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19  3  1  0     0  0
 20  2  2  0     0  0
 21 24  2  0     0  0
 22 18  1  0     0  0
 23 25  2  0     0  0
 24 19  1  0     0  0
 25 22  1  0     0  0
 26 15  1  0     0  0
 27 31  2  0     0  0
 28 29  2  0     0  0
 29 32  1  0     0  0
 30 17  2  0     0  0
 31 24  1  0     0  0
 32 22  2  0     0  0
 33 30  1  0     0  0
 34  7  2  0     0  0
 35 34  1  0     0  0
 36 23  1  0     0  0
 37 35  2  0     0  0
 38 28  1  0     0  0
 39 36  2  0     0  0
 40 38  2  0     0  0
 12  6  1  0     0  0
 37 30  1  0     0  0
  5  9  2  0     0  0
 10  8  2  0     0  0
 28 23  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.31875876262441

><pIC50 value against TTDR00716>
7.31875876262441

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    2.8542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5667   -4.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125    0.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9542   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -6.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 17  1  0     0  0
 13 16  1  0     0  0
 14  3  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20 25  1  0     0  0
 21  8  1  0     0  0
 22 23  1  0     0  0
 23  9  2  0     0  0
 24 29  1  0     0  0
  8 25  1  1     0  0
 26 33  1  0     0  0
 27 22  1  0     0  0
 28 30  1  0     0  0
 29 31  2  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 24  1  0     0  0
 33 20  1  0     0  0
 34 10  1  0     0  0
 35 11  2  0     0  0
 36 32  1  0     0  0
 37 35  1  0     0  0
  5 13  1  0     0  0
 18 19  1  0     0  0
 34 37  2  0     0  0
 22 15  2  0     0  0
 28 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.20134935455473

><pIC50 value against TTDR00716>
5.20134935455473

$$$$

  SciTegic01161211223D

 36 40  0  0  0  0            999 V2000
    0.9511   -8.6697    0.0000 N   0  0
    1.2126   -9.4507    0.0000 C   0  0
    2.0376   -9.4455    0.0000 C   0  0
    2.2876   -8.6592    0.0000 C   0  0  2  0  0  0
    1.6170   -8.1786    0.0000 C   0  0
    1.6114   -7.3536    0.0000 O   0  0
    3.0706   -8.3992    0.0000 N   0  0
    3.6872   -8.9473    0.0000 C   0  0
    3.6945   -9.7740    0.0000 C   0  0
    3.0335  -10.2662    0.0000 N   0  0
    3.3014  -11.0465    0.0000 C   0  0
    4.1264  -11.0328    0.0000 N   0  0
    4.3681  -10.2440    0.0000 C   0  0
    2.2453  -10.0224    0.0000 C   0  0
    1.6401  -10.5831    0.0000 C   0  0
    0.8521  -10.3354    0.0000 C   0  0
    0.2473  -10.8953    0.0000 C   0  0
    0.4300  -11.7007    0.0000 C   0  0
    1.2230  -11.9432    0.0000 C   0  0
    1.8245  -11.3817    0.0000 C   0  0
   -0.1756  -12.2583    0.0000 C   0  0
   -0.7801  -12.8198    0.0000 N   0  0
   -1.9014   -8.6750    0.0000 C   0  0
   -1.9026   -9.5023    0.0000 C   0  0
   -1.1878   -9.9152    0.0000 C   0  0
   -0.4713   -9.5019    0.0000 C   0  0
   -0.4742   -8.6713    0.0000 C   0  0
   -1.1896   -8.2622    0.0000 C   0  0
    0.2387   -8.2561    0.0000 C   0  0
    3.2369   -7.5911    0.0000 C   0  0
    4.0199   -7.3312    0.0000 C   0  0
    4.6346   -7.8800    0.0000 C   0  0
    5.5839   -6.8118    0.0000 C   0  0
    4.9623   -6.2628    0.0000 C   0  0
    4.1824   -6.5252    0.0000 C   0  0
    5.4169   -7.6206    0.0000 N   0  0
  3  4  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
  4  5  1  0
  5  1  1  0
 21 22  3  0
 18 21  1  0
  5  6  2  0
 23 24  2  0
 10 11  1  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 13  9  2  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 27 29  1  0
 29  1  1  0
 10 14  1  0
  7 30  1  0
  4  7  1  1
 30 31  1  0
 14 15  1  0
 31 32  2  0
  2  3  1  0
 32 36  1  0
 15 16  2  0
 36 33  2  0
  7  8  1  0
 33 34  1  0
 16 17  1  0
 34 35  2  0
 35 31  1  0
M  END

><pIC50 value against TTDC00065>
7.2839966563652

><pIC50 value against TTDR00716>
7.2839966563652

$$$$

          11280715022D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -1.6625   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3750   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250    1.5708    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6708   -1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8458   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.6208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6417   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0000   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4500    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    2.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    1.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 17  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8 12  3  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 22  1  0     0  0
 13  1  1  0     0  0
 14 18  1  0     0  0
 15  3  2  0     0  0
 16 20  1  0     0  0
 17 21  1  0     0  0
 18 11  1  0     0  0
 19 14  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 25  2  0     0  0
 23 13  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 23  1  0     0  0
 27 23  2  0     0  0
 28 19  1  0     0  0
 29 14  2  0     0  0
 30 19  2  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 33 32  2  0     0  0
  5  9  1  0     0  0
 24 22  1  0     0  0
  4 16  1  0     0  0
 33 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.07572071393812

><pIC50 value against TTDR00716>
8.50863830616573

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    6.0000   -4.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6000   -4.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8875   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -4.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7875   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9000   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -4.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.3875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -3.3000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6042   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -3.7625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5875   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8875   -4.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6875   -4.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2750   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7875   -4.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6750   -3.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4750   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.7625    0.0000 S   0  0  0  0  0  0           0  0  0
    7.4625   -2.2042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1667   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -6.8875    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  6  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  2  7  1  1     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11 15  1  0     0  0
 12  4  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
 15  5  1  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18 11  2  0     0  0
 19 12  1  0     0  0
 10 20  1  1     0  0
 21 11  1  0     0  0
 15 22  1  6     0  0
 23 25  1  0     0  0
 24 28  1  0     0  0
 12 25  1  6     0  0
 26 13  1  0     0  0
 27 14  1  0     0  0
 28 22  1  0     0  0
 29 24  1  0     0  0
 30 20  1  0     0  0
 31 20  1  0     0  0
 32 27  2  0     0  0
 33 32  1  0     0  0
 13  7  1  0     0  0
 26 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.43179827593301

><pIC50 value against TTDR00716>
9.43179827593301

$$$$

          11280714522D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    7.3125   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7625   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7000   -0.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1167   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.9333    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8625    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -0.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 13  1  0     0  0
  5 17  1  0     0  0
  6 23  1  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  3  1  0     0  0
 10 24  1  0     0  0
 11 14  3  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  8  1  0     0  0
 17  4  2  0     0  0
 18  7  1  0     0  0
 19  3  1  0     0  0
 20  2  2  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
 24 27  2  0     0  0
 25 18  2  0     0  0
 26 16  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29  7  2  0     0  0
 30 29  1  0     0  0
 31 30  2  0     0  0
 32 26  2  0     0  0
 33 26  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
 12  6  1  0     0  0
 31 25  1  0     0  0
  5  9  2  0     0  0
 10  8  2  0     0  0
 36 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.59345981956605

><pIC50 value against TTDR00716>
6.59345981956605

$$$$

          11280714542D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -0.2708   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.5542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2708   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4208    0.2083    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8625    0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    1.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4750    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3125    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0000    0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4333   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125    2.9708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.0958   -2.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.9583   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  8  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12 15  1  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  5  2  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19  8  2  0     0  0
 20 13  2  0     0  0
 21 11  2  0     0  0
 22  7  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 20  1  0     0  0
 26  4  1  0     0  0
 27 29  2  0     0  0
 28 23  2  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 32  9  1  0     0  0
 33 13  1  0     0  0
 34 33  2  0     0  0
 35 34  1  0     0  0
 16 19  1  0     0  0
 11 17  1  0     0  0
 35 25  2  0     0  0
 27 28  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.65757731917779

><pIC50 value against TTDR00716>
7.65757731917779

$$$$

          11280714502D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
    2.6042    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -0.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -0.3792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2500    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    0.5333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3167    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    1.8583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -0.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3250    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8333   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5583    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250    2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  4  7  1  6     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11 18  1  0     0  0
 12  4  1  0     0  0
 13  8  2  0     0  0
 14 17  3  0     0  0
 15 19  3  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18  5  2  0     0  0
 19 25  1  0     0  0
 20 23  1  0     0  0
 21  3  2  0     0  0
 22 12  1  0     0  0
 23 10  1  0     0  0
 24 13  1  0     0  0
 25 29  1  0     0  0
 26 22  1  0     0  0
 27  8  1  0     0  0
 28 30  1  0     0  0
 29 31  2  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32  9  1  0     0  0
 33 12  1  0     0  0
 34 13  1  0     0  0
 35 27  2  0     0  0
 36 35  1  0     0  0
 37 24  1  0     0  0
 38 34  2  0     0  0
 39 38  1  0     0  0
  2 20  1  0     0  0
 24 36  2  0     0  0
 39 37  2  0     0  0
 11 16  2  0     0  0
 28 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.03621217265444

><pIC50 value against TTDR00716>
9.03621217265444

$$$$

          11280715242D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   -2.1375    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875    0.8208    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    2.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4208    0.7458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4417   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4458    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6958   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2250    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    1.5875    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 12  1  0     0  0
  5  1  1  0     0  0
  6  3  3  0     0  0
  7 16  2  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10 14  3  0     0  0
 11 13  3  0     0  0
 12  1  2  0     0  0
 13 21  1  0     0  0
 14 28  1  0     0  0
 15  5  1  0     0  0
 16 18  1  0     0  0
 17 27  2  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20  6  1  0     0  0
 21 31  1  0     0  0
 22 17  1  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26 29  2  0     0  0
 27 30  1  0     0  0
 28 32  1  0     0  0
 29 20  1  0     0  0
 30 20  2  0     0  0
 31 25  2  0     0  0
 32 24  2  0     0  0
 33 23  1  0     0  0
 34  2  1  0     0  0
 35 22  2  0     0  0
 36 22  1  0     0  0
 37 36  2  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
  9  4  2  0     0  0
 28 33  2  0     0  0
 19 21  2  0     0  0
 17 26  1  0     0  0
 39 38  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8

><pIC50 value against TTDR00716>
8

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    6.3917   -5.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3542   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8750   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -5.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4375   -5.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -5.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6917   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -5.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3542   -6.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -4.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7542   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8292   -4.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4667   -4.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4750   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -6.6375    0.0000 S   0  0  0  0  0  0           0  0  0
    9.5125   -5.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2667   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  8  1  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  6  2  0     0  0
 19 11  2  0     0  0
 20 12  1  0     0  0
  7 21  1  1     0  0
 22 11  1  0     0  0
 15 23  1  6     0  0
 24 26  1  0     0  0
 25 29  1  0     0  0
 12 26  1  6     0  0
 27 14  1  0     0  0
 28 13  1  0     0  0
 29 23  1  0     0  0
 30 25  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 28  2  0     0  0
 34 27  2  0     0  0
 13 14  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.53760200210104

><pIC50 value against TTDR00716>
5.53760200210104

$$$$

          11280714492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -1.3750    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.7333    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    0.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7667    3.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750    2.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042    2.7958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4708    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0542    3.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    3.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042    4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  3  0     0  0
  9 14  1  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13 16  3  0     0  0
 14  1  2  0     0  0
 15 22  1  0     0  0
 16 17  1  0     0  0
 17 20  2  0     0  0
 18 15  3  0     0  0
 19  7  2  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 22 28  1  0     0  0
 23 11  1  0     0  0
 24  2  1  0     0  0
 25  6  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30  5  1  0     0  0
 31 11  1  0     0  0
 32 25  2  0     0  0
 33 32  1  0     0  0
 34 23  1  0     0  0
 35 31  2  0     0  0
 36 35  1  0     0  0
  9 12  2  0     0  0
 17  4  1  0     0  0
 29 22  2  0     0  0
 23 33  2  0     0  0
 36 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.15490195998574

><pIC50 value against TTDR00716>
9.15490195998574

$$$$

          11280715342D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
    4.8042   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7542   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7042   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6042   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8750   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.0667   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0750   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2875   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -0.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2042   -0.8167    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 21  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  2  2  0     0  0
 13  8  3  0     0  0
 14 18  2  0     0  0
 15  4  1  0     0  0
 16 31  2  0     0  0
 17 12  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 24  1  0     0  0
 21 25  1  0     0  0
 22 11  1  0     0  0
 23 10  1  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
 26 10  1  0     0  0
 27 11  1  0     0  0
 28 36  1  0     0  0
 29  7  2  0     0  0
 30 19  1  0     0  0
 31 35  1  0     0  0
 32 23  2  0     0  0
 33 34  1  0     0  0
 34 15  2  0     0  0
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 36 14  1  0     0  0
 37 33  1  0     0  0
 38 32  1  0     0  0
 20  6  1  0     0  0
 26 27  1  0     0  0
 22 33  2  0     0  0
 32 29  1  0     0  0
 16 14  1  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.82390874094432

><pIC50 value against TTDR00716>
7.82390874094432

$$$$

          11280714582D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.3667   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -4.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -3.9167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7292   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7000   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4333   -4.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3917   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -3.6792    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7333   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4000   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -4.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6708   -2.7917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2792   -2.2625    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1500   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
 17  5  1  0     0  0
  7 18  1  1     0  0
 15 19  1  1     0  0
 20 25  1  0     0  0
 21 26  1  0     0  0
 22  2  2  0     0  0
 23 24  2  0     0  0
 24 22  1  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 21  1  0     0  0
 28 17  1  0     0  0
 23  6  1  0     0  0
 13 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.09691001300806

><pIC50 value against TTDR00716>
7.09691001300806

$$$$

          11280715492D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
   10.4539   -6.8447    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2750   -6.8572    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8454   -8.6574    0.0000 C   0  0  3  0  0  0           0  0  0
   11.7809   -7.5077    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5931   -8.3113    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1944   -8.8738    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9838   -8.6338    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1684   -7.8262    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5656   -7.2672    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1045   -8.2923    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9340   -7.4840    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1502   -7.2290    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5362   -7.7813    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7112   -8.5919    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4948   -8.8431    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7512   -7.5275    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.9568   -7.5830    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.8354   -9.4823    0.0000 N   0  0  3  0  0  0           0  0  0
   10.1145   -9.8870    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1026  -10.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8101  -11.1333    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5313  -10.7308    0.0000 C   0  0  3  0  0  0           0  0  0
   11.5451   -9.9033    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7969  -11.9582    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0760  -12.3593    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5047  -12.3821    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3682  -11.9354    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3856  -11.1116    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6786  -10.6879    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9567  -11.0890    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9461  -11.9182    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6537  -12.3382    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2393  -11.1544    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2264  -11.9793    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9601  -10.7531    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6681  -11.1767    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3889  -10.7753    0.0000 C   0  0  3  0  0  0           0  0  0
   15.2123  -10.7878    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8109  -10.0670    0.0000 C   0  0  0  0  0  0           0  0  0
 18 19  1  0     0  0
 10  3  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
  1  2  1  0     0  0
  2  4  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 21 24  1  0     0  0
  4  5  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 24 26  2  0     0  0
  1 11  1  0     0  0
 25 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
  5  6  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 15 10  1  0     0  0
 22 33  1  0     0  0
  6  7  2  0     0  0
 33 34  2  0     0  0
 13 16  1  0     0  0
 33 35  1  0     0  0
  5  3  1  0     0  0
 35 36  1  0     0  0
  8 17  1  0     0  0
 36 37  1  0     0  0
 38 37  1  0     0  0
 39 38  1  0     0  0
 37 39  1  0     0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.30102999566398

><pIC50 value against TTDR00716>
7.30102999566398

$$$$

          11280715272D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.1542   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -7.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4542   -6.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4542   -5.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5125   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -7.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4792   -8.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5125   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.7625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4542   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -7.0042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8792   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -3.9167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.8792   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -5.3417    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8 13  2  0     0  0
  9  2  1  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 16  7  1  0     0  0
 17  6  1  0     0  0
 18 10  1  0     0  0
 19 23  1  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23 26  2  0     0  0
 24 25  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
  4  3  1  0     0  0
  9 14  2  0     0  0
 19 24  2  0     0  0
  8 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.85387196432176

><pIC50 value against TTDR00716>
5.85387196432176

$$$$

          11280715202D 1   1.00000     0.00000     0

 46 48  0     1  0            999 V2000
    0.2917   -6.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5750   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2917   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0042   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8625   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2917   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0042   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1417   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8625   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5750   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7167   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3625   -7.2625    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5125   -6.5792    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1542   -7.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0042   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.6542    0.0000 S   0  0  0  0  0  0           0  0  0
    9.5792   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -6.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4292   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0042   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7167   -7.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5750   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7167   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8625   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4292   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0042   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0042   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3 14  1  0     0  0
  4  2  1  0     0  0
  5  9  1  0     0  0
  6 11  1  0     0  0
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  9 33  1  0     0  0
 10  1  1  0     0  0
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 13  7  2  0     0  0
 14  8  1  0     0  0
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 16  2  2  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21  1  1  0     0  0
 22 10  2  0     0  0
 23 10  1  0     0  0
 24 35  1  0     0  0
 25 13  1  0     0  0
  8 26  1  6     0  0
 27  6  1  0     0  0
 11 28  1  6     0  0
 29 22  1  0     0  0
 30 23  2  0     0  0
 31 30  1  0     0  0
 32 38  1  0     0  0
 33 24  1  0     0  0
 34  7  1  0     0  0
 35 31  1  0     0  0
 36 34  2  0     0  0
 37 13  1  0     0  0
 38 28  1  0     0  0
 39 36  1  0     0  0
 40 25  1  0     0  0
 41 26  1  0     0  0
 42 32  1  0     0  0
 43 26  1  0     0  0
 44 41  1  0     0  0
 45 37  2  0     0  0
 46 45  1  0     0  0
 31 29  2  0     0  0
 25 39  2  0     0  0
 46 40  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.43179827593301

><pIC50 value against TTDR00716>
7.43179827593301

$$$$

  CDK    9/16/09,10:1

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.6459  -10.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446  -11.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576  -12.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3556  -10.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737  -10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774  -11.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7972  -12.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5180  -11.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5142  -10.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898  -10.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2272  -10.4140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9431  -10.8241    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3544  -10.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5371  -11.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998  -12.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865  -13.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273  -12.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1918  -14.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982  -14.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115  -14.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245   -9.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086   -9.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7945   -7.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0860   -9.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016   -9.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335  -10.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188  -10.0177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6524  -11.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425  -12.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5436  -12.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9531  -11.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4050  -10.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7736  -11.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 10  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 16  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 11 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  9 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
 29 30  3  0  0  0  0 
  1 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
  7 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 31  2  0  0  0  0 
  4  1  1  0  0  0  0 
 34 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00065>
8.95860731484177

><pIC50 value against TTDR00716>
8.95860731484177

$$$$

          11280715442D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -2.9458    0.5583    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1958    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    0.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3792    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    1.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.5458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458   -3.0000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2625    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1083   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708    2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.9792    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  6  1  0     0  0
  5 10  2  0     0  0
  6 11  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12 15  3  0     0  0
 13 16  3  0     0  0
 14  2  2  0     0  0
 15 22  1  0     0  0
 16 23  1  0     0  0
 17  1  1  0     0  0
 18  4  2  0     0  0
 19  9  1  0     0  0
 20  8  2  0     0  0
 21  6  2  0     0  0
 22 26  2  0     0  0
 23 28  2  0     0  0
 24 17  1  0     0  0
 25 19  2  0     0  0
 26 21  1  0     0  0
 27 29  2  0     0  0
 28 30  1  0     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 31  9  2  0     0  0
 32 25  1  0     0  0
 33  8  1  0     0  0
 34 31  1  0     0  0
 35 34  2  0     0  0
 36 32  1  0     0  0
 37 36  1  0     0  0
 14  5  1  0     0  0
 27 23  1  0     0  0
 18 22  1  0     0  0
 25 35  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.50863830616573

><pIC50 value against TTDR00716>
9.50863830616573

$$$$

          11280715132D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.0917   -3.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8125   -3.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3750   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6542   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -5.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.2417   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.5125   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
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 10 16  3  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15  5  1  0     0  0
 16 22  1  0     0  0
 17  7  2  0     0  0
 18  5  1  0     0  0
 19  4  2  0     0  0
 20 18  1  0     0  0
 21  2  1  0     0  0
 22 23  2  0     0  0
 23 20  1  0     0  0
 24  3  1  0     0  0
 25  4  1  0     0  0
 26 28  1  0     0  0
 27 21  1  0     0  0
 28 24  2  0     0  0
 29 31  1  0     0  0
 30 27  1  0     0  0
 31 20  2  0     0  0
 32 19  1  0     0  0
 33 29  2  0     0  0
 34 25  2  0     0  0
 35 34  1  0     0  0
 26  9  2  0     0  0
 19 30  1  0     0  0
 35 32  2  0     0  0
  8 14  1  0     0  0
 22 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.24412514432751

><pIC50 value against TTDR00716>
6.24412514432751

$$$$

  Mrv0541 04051115152D          

 38 40  0  0  0  0            999 V2000
   -3.6389   -2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
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 22 23  1  0  0  0  0
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 23 24  2  0  0  0  0
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 27 33  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
M  END

><pIC50 value against TTDC00065>
8.95860731484177

><pIC50 value against TTDR00716>
8.95860731484177

$$$$

          11280715292D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.8625   -3.2667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7167   -4.4917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8542   -4.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4250   -4.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1292   -4.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -5.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6417   -3.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1542   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -4.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4167   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1500   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.8583   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -3.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4625   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4750   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 11 18  1  6     0  0
 19  6  2  0     0  0
 20 14  2  0     0  0
 21 17  2  0     0  0
 22  9  1  0     0  0
  1 23  1  1     0  0
 24 14  1  0     0  0
  2 25  1  1     0  0
 26 17  1  0     0  0
  8 27  1  1     0  0
 28 29  1  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32 31  1  0     0  0
 33 32  1  0     0  0
 34 32  1  0     0  0
 15 16  1  0     0  0
  4  5  1  0     0  0
  6 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.39794000867204

><pIC50 value against TTDR00716>
7.39794000867204

$$$$

  Mrv0541 04051115152D          

 38 42  0  0  0  0            999 V2000
    1.6207   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -2.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -3.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988   -2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686   -1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5459   -0.7013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2604   -1.1138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3120    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 15 16  3  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  0  0  0  0
 26 21  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 36  1  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  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  3  0  0  0  0
M  END

><pIC50 value against TTDC00065>
6.88605664769316

><pIC50 value against TTDR00716>
6.88605664769316

$$$$

          11280715352D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    2.5667    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.1083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6750    1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792    0.0333    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417    2.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4792    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.7042    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.4250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6417   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5 14  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9 13  3  0     0  0
 10 12  3  0     0  0
 11  1  2  0     0  0
 12 19  1  0     0  0
 13 23  1  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18  7  1  0     0  0
 19 25  2  0     0  0
 20 14  2  0     0  0
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 22 15  1  0     0  0
 23 26  1  0     0  0
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 26 22  2  0     0  0
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 28 24  1  0     0  0
 29  2  1  0     0  0
 30  6  1  0     0  0
 31 30  2  0     0  0
 32 31  1  0     0  0
  3  8  2  0     0  0
 27 23  2  0     0  0
 16 19  1  0     0  0
 24 32  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.2839966563652

><pIC50 value against TTDR00716>
8.2839966563652

$$$$

          11280715392D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    3.9792   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.6792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.2792   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.1292    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12 15  2  0     0  0
 13  9  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16  6  2  0     0  0
 17  8  2  0     0  0
 18 24  2  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21 13  2  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
 24 21  1  0     0  0
 25 16  1  0     0  0
 26 25  2  0     0  0
 27 20  2  0     0  0
 28 19  1  0     0  0
 29 27  1  0     0  0
  8  3  1  0     0  0
 17 26  1  0     0  0
 28 29  2  0     0  0
 12 18  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.23657200643706

><pIC50 value against TTDR00716>
7.23657200643706

$$$$

          11280715112D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    0.2375    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625    0.1708    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3875    1.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7375   -1.3917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1375   -0.3500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1083    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7917    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9958   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0417   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    1.7750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5292   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500    0.0625    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  8  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8 19  1  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13 11  3  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16  5  2  0     0  0
 17  6  1  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 32  1  0     0  0
 23 25  1  0     0  0
 24 16  1  0     0  0
 25 14  2  0     0  0
 26  4  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 10  1  0     0  0
 30 17  2  0     0  0
 31 33  1  0     0  0
 32 34  2  0     0  0
 33 28  2  0     0  0
 34 28  1  0     0  0
 35 30  1  0     0  0
 23 15  2  0     0  0
 10 12  1  0     0  0
 18  8  1  0     0  0
 35 29  2  0     0  0
 22 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.85387196432176

><pIC50 value against TTDR00716>
6.85387196432176

$$$$

          11280714492D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    5.7667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -1.9792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9167   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 11  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16 12  2  0     0  0
 17 21  1  0     0  0
 18 17  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 16 14  1  0     0  0
 22 17  2  0     0  0
 10  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.42021640338319

><pIC50 value against TTDR00716>
7.42021640338319

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    5.6375   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8875   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -1.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9500   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -1.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -0.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1750   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -3.9917    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  6  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11  8  1  0     0  0
 12  5  2  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15  6  2  0     0  0
 16  7  2  0     0  0
 17 11  1  0     0  0
 18 13  2  0     0  0
 19  9  2  0     0  0
 20  9  1  0     0  0
 21 14  2  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
 24 15  1  0     0  0
 25 24  2  0     0  0
 26 29  2  0     0  0
 27 20  2  0     0  0
 28 19  1  0     0  0
 29 21  1  0     0  0
 30 27  1  0     0  0
  7  3  1  0     0  0
 16 25  1  0     0  0
 28 30  2  0     0  0
 18 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.82390874094432

><pIC50 value against TTDR00716>
5.82390874094432

$$$$

          11280715002D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    1.0917   -7.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8042   -6.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042  -13.5917    0.0000 N   0  3  0  0  0  0           0  0  0
    1.9125   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -9.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1500  -10.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -6.6000    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3458   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -8.2417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0333   -7.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250  -14.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    2.6750   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750  -11.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -9.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417  -11.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5250   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -8.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792  -13.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167  -13.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -8.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8875  -11.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042  -12.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750  -12.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -8.8042    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 30  2  0     0  0
  6  2  2  0     0  0
  7 23  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 14  1  0     0  0
 12 11  1  0     0  0
 13 11  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
 16  1  1  0     0  0
 17  4  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20  9  2  0     0  0
 21  8  1  0     0  0
 22  6  1  0     0  0
 23 29  1  0     0  0
 24 28  1  0     0  0
 25  8  2  0     0  0
 26 10  1  0     0  0
 27 20  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 35  1  0     0  0
 31 34  2  0     0  0
 32  9  1  0     0  0
 33 21  1  0     0  0
 34 33  1  0     0  0
 35 33  2  0     0  0
 36 27  1  0     0  0
 37 32  1  0     0  0
  7 24  1  0     0  0
 26 22  1  0     0  0
 14 17  2  0     0  0
 19 27  2  0     0  0
 12 13  1  0     0  0
  5 31  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00065>
6.69897000433602

><pIC50 value against TTDR00716>
6.69897000433602

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.8375    0.2083    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3083   -1.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1167    0.6208    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4042    0.2125    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0333   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -3.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3333   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8833    1.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4167   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    2.1458    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7458   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9 20  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  4  1  0     0  0
 13 18  1  0     0  0
 14  8  1  0     0  0
 15 21  3  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  1  1  0     0  0
 20  5  2  0     0  0
 21 28  1  0     0  0
 22 25  1  0     0  0
 23  6  2  0     0  0
 24  7  2  0     0  0
 25 13  2  0     0  0
 26 13  1  0     0  0
 27 26  2  0     0  0
 28 24  1  0     0  0
 29 28  2  0     0  0
 30  8  1  0     0  0
 31 19  2  0     0  0
 32 19  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 35 34  2  0     0  0
 22 27  1  0     0  0
  6  2  1  0     0  0
 29 23  1  0     0  0
  9 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.60205999132796

><pIC50 value against TTDR00716>
8.60205999132796

$$$$

  SciTegic01161211222D

 25 24  0  0  0  0            999 V2000
    9.9667   -2.9292    0.0000 P   0  0
    8.5417   -2.9292    0.0000 P   0  0
    9.2542   -3.3417    0.0000 O   0  0
   10.8792   -2.9042    0.0000 O   0  0
   10.0125   -3.8375    0.0000 O   0  0
    8.5417   -3.8667    0.0000 O   0  0
    9.9667   -2.1042    0.0000 O   0  0
    8.5417   -2.1042    0.0000 O   0  0
    5.6792   -2.9292    0.0000 C   0  0
    5.6792   -2.3167    0.0000 C   0  0
    7.8167   -3.3417    0.0000 O   0  0
    2.8167   -2.9292    0.0000 C   0  0
   -0.0333   -2.9292    0.0000 C   0  0
    6.3917   -3.3417    0.0000 C   0  0
    0.6792   -3.3417    0.0000 C   0  0
    3.5292   -3.3417    0.0000 C   0  0
    5.1042   -1.9667    0.0000 C   0  0
    7.1042   -2.9292    0.0000 C   0  0
    1.3917   -2.9292    0.0000 C   0  0
    4.2542   -2.9292    0.0000 C   0  0
    4.9667   -3.3417    0.0000 C   0  0
    2.1042   -3.3417    0.0000 C   0  0
   -0.0333   -2.1042    0.0000 C   0  0
   -0.7458   -3.3417    0.0000 C   0  0
    2.8167   -2.1042    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  1  2  0
  8  2  2  0
  9 14  2  0
 10  9  1  0
 11  2  1  0
 12 16  2  0
 13 15  2  0
 14 18  1  0
 15 19  1  0
 16 20  1  0
 17 10  2  0
 18 11  1  0
 19 22  1  0
 20 21  1  0
 21  9  1  0
 22 12  1  0
 23 13  1  0
 24 13  1  0
 25 12  1  0
M  END

><pIC50 value against TTDC00065>
6.7619538968712

><pIC50 value against TTDR00716>
6.7619538968712

$$$$

  SciTegic01161211223D

 40 43  0  0  0  0            999 V2000
    3.7219   -4.8030    0.0000 N   0  0
    3.9834   -5.5840    0.0000 C   0  0
    4.8084   -5.5788    0.0000 C   0  0
    5.0584   -4.7925    0.0000 C   0  0  2  0  0  0
    4.3878   -4.3119    0.0000 C   0  0
    4.3822   -3.4869    0.0000 O   0  0
    5.8414   -4.5325    0.0000 N   0  0
    6.4580   -5.0806    0.0000 C   0  0
    6.4653   -5.9073    0.0000 C   0  0
    5.8043   -6.3995    0.0000 N   0  0
    6.0722   -7.1798    0.0000 C   0  0
    6.8972   -7.1661    0.0000 N   0  0
    7.1389   -6.3773    0.0000 C   0  0
    5.0161   -6.1557    0.0000 C   0  0
    4.4109   -6.7164    0.0000 C   0  0
    3.6229   -6.4687    0.0000 C   0  0
    3.0181   -7.0286    0.0000 C   0  0
    3.2008   -7.8340    0.0000 C   0  0
    3.9938   -8.0765    0.0000 C   0  0
    4.5953   -7.5150    0.0000 C   0  0
    2.5952   -8.3916    0.0000 C   0  0
    1.9907   -8.9531    0.0000 N   0  0
    0.8694   -4.8083    0.0000 C   0  0
    0.8682   -5.6356    0.0000 C   0  0
    1.5830   -6.0485    0.0000 C   0  0
    2.2995   -5.6352    0.0000 C   0  0
    2.2966   -4.8046    0.0000 C   0  0
    1.5812   -4.3955    0.0000 C   0  0
    3.0095   -4.3894    0.0000 C   0  0
    6.0077   -3.7244    0.0000 C   0  0
    6.7907   -3.4645    0.0000 C   0  0
    6.9532   -2.6585    0.0000 C   0  0
    7.7351   -2.3953    0.0000 N   0  0
    8.3540   -2.9409    0.0000 C   0  0
    9.1359   -2.6777    0.0000 O   0  0
    8.1910   -3.7496    0.0000 O   0  0
    8.8099   -4.2951    0.0000 C   0  0
    9.3917   -4.8750    0.0000 C   0  0
    9.3741   -3.6933    0.0000 C   0  0
    8.2485   -4.8996    0.0000 C   0  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
  4  5  1  0
  5  1  1  0
 21 22  3  0
 18 21  1  0
  5  6  2  0
 23 24  2  0
 10 11  1  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 13  9  2  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 27 29  1  0
 29  1  1  0
 10 14  1  0
  7 30  1  0
  4  7  1  1
 30 31  1  0
 14 15  1  0
 32 31  1  0
  2  3  1  0
 32 33  1  0
 33 34  1  0
 15 16  2  0
 34 35  2  0
  7  8  1  0
 34 36  1  0
 16 17  1  0
 36 37  1  0
  3  4  1  0
 37 38  1  0
 17 18  2  0
 37 39  1  0
  8  9  1  0
 37 40  1  0
M  END

><pIC50 value against TTDC00065>
7.74472749489669

><pIC50 value against TTDR00716>
7.74472749489669

$$$$

          11280714492D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -2.0333    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208    0.2833    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0875   -4.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  5  3  0     0  0
  4 13  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7 10  2  0     0  0
  8  1  1  0     0  0
  9  8  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  2  1  0     0  0
 13 14  1  0     0  0
 14 11  2  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17 15  1  0     0  0
 18 21  1  0     0  0
 19 16  1  0     0  0
 20 16  2  0     0  0
 21 17  1  0     0  0
 22 19  2  0     0  0
 23 20  1  0     0  0
 24 23  2  0     0  0
  2  9  1  0     0  0
  4  7  1  0     0  0
 22 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.69897000433602

><pIC50 value against TTDR00716>
6.69897000433602

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    2.1625   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2000   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5333   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3000   -5.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 14  1  0     0  0
  9 15  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12 11  2  0     0  0
 13  5  1  0     0  0
 14  9  2  0     0  0
 15  3  1  0     0  0
 16  5  2  0     0  0
 17 21  1  0     0  0
 18 13  1  0     0  0
 19 13  2  0     0  0
 20 10  2  0     0  0
 21 23  2  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24  4  2  0     0  0
 25 17  1  0     0  0
 26 10  1  0     0  0
 27 24  1  0     0  0
 28 27  2  0     0  0
 29 20  1  0     0  0
 30 25  2  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
  7  3  1  0     0  0
 21 22  1  0     0  0
 28 20  1  0     0  0
 12  8  1  0     0  0
 29 33  2  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.79588001734407

><pIC50 value against TTDR00716>
7.79588001734407

$$$$

          11280715272D 1   1.00000     0.00000     0

 20 22  0     1  0            999 V2000
   -0.2250   -4.3792    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8708   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -4.0042    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.8708   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -3.2625    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0750   -5.1375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4542   -6.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5208   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8125   -4.3792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7 10  2  0     0  0
  8  2  1  0     0  0
  3  9  1  1     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12 13  2  0     0  0
 13  6  1  0     0  0
 14  8  2  0     0  0
 15 20  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
  5 18  1  1     0  0
 19 14  1  0     0  0
 20 18  1  0     0  0
  5  4  1  0     0  0
 17 11  2  0     0  0
  7 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.07058107428571

><pIC50 value against TTDR00716>
5.07058107428571

$$$$

          11280715572D 1   1.00000     0.00000     0

126131  0     1  0            999 V2000
    0.3917    1.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6667  -10.1542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1625    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583    2.7375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0500   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6208    2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9875   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.2042   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4625   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542  -10.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9708   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -7.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.4375   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500    2.4958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3292   -8.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5042   -9.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8042    0.5833    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2667   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5375   -4.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2375  -10.7542    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.7208   -4.5667    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.5500   -3.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1875   -8.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3750   -9.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.2667   -0.7417    0.0000 C   0  0  1  0  0  0           0  0  0
   -6.1417    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -9.7750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.8458    2.3708    0.0000 C   0  0  1  0  0  0           0  0  0
   -6.3667   -5.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4167   -2.6000    0.0000 C   0  0  1  0  0  0           0  0  0
    8.6417   -8.1292    0.0000 C   0  0  1  0  0  0           0  0  0
   10.6000   -7.1500    0.0000 C   0  0  1  0  0  0           0  0  0
   11.7375   -6.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8458    0.8458    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.9208   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -3.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7583   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2167   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
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M  END

><pIC50 value against TTDC00065>
6.3767507096021

><pIC50 value against TTDR00716>
6.3767507096021

$$$$

          11280715352D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    4.8625   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
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M  END

><pIC50 value against TTDC00065>
7.82390874094432

><pIC50 value against TTDR00716>
7.82390874094432

$$$$

          11280715032D 1   1.00000     0.00000     0

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 16  2  2  0     0  0
 17  9  2  0     0  0
 18  8  2  0     0  0
 19 11  2  0     0  0
 20 12  1  0     0  0
  7 21  1  1     0  0
 22 13  2  0     0  0
 23 26  2  0     0  0
 24 25  2  0     0  0
 25 31  1  0     0  0
 26 32  1  0     0  0
  6 27  1  6     0  0
 28  9  1  0     0  0
 29 11  1  0     0  0
  5 30  1  6     0  0
 31 35  1  0     0  0
 32 34  1  0     0  0
 33 30  1  0     0  0
 34 22  1  0     0  0
 35 23  1  0     0  0
 36 21  1  0     0  0
 37 22  1  0     0  0
 38 24  1  0     0  0
 39 24  1  0     0  0
 40 23  1  0     0  0
 41 27  1  0     0  0
 42 27  1  0     0  0
 43 36  1  0     0  0
 44 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.34678748622466

><pIC50 value against TTDR00716>
5.34678748622466

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    4.2917   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8875   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2000   -3.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.7000   -7.0750    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.2250   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17  5  2  0     0  0
 18  7  1  0     0  0
 19 10  1  0     0  0
 20 22  1  0     0  0
 21 11  1  0     0  0
 22  8  2  0     0  0
 23 28  2  0     0  0
 24 20  1  0     0  0
 25 23  1  0     0  0
 26 21  1  0     0  0
 27 21  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30  9  2  0     0  0
 31 10  1  0     0  0
 32 31  2  0     0  0
 18 19  1  0     0  0
 12  4  1  0     0  0
 32 30  1  0     0  0
 20 16  2  0     0  0
 29 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.6903698325741

><pIC50 value against TTDR00716>
5.6903698325741

$$$$

          11280715162D 1   1.00000     0.00000     0

 48 52  0     1  0            999 V2000
    3.3167   -1.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5917   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.0250    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4417   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1875   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2833   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9500   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1500   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1500    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6 14  1  0     0  0
  3  7  1  6     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  9  2  0     0  0
 11  1  1  0     0  0
 12 11  1  0     0  0
 13  1  1  0     0  0
 14  8  2  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  4  1  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 22  1  0     0  0
 21 13  1  0     0  0
 22 27  1  0     0  0
 23 17  1  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 19  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 34 30  1  0     0  0
 35 31  1  0     0  0
 36 31  2  0     0  0
 37 30  2  0     0  0
 38 32  2  0     0  0
 39 32  1  0     0  0
 40 37  1  0     0  0
 41 34  2  0     0  0
 42 35  2  0     0  0
 43 38  1  0     0  0
 44 39  2  0     0  0
 45 36  1  0     0  0
 46 44  1  0     0  0
 47 40  2  0     0  0
 48 45  2  0     0  0
 28 22  2  0     0  0
  6 10  1  0     0  0
 43 46  2  0     0  0
 42 48  1  0     0  0
 41 47  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.76955107862173

><pIC50 value against TTDR00716>
6.76955107862173

$$$$

          11280715342D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.6042   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -4.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667   -3.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2792   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9375   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -4.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167   -6.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9667   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125    0.2375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4042   -0.3292    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.5500   -2.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5292   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  8  3  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23  7  2  0     0  0
 24 12  1  0     0  0
 25 17  2  0     0  0
 26 27  1  0     0  0
 27 14  2  0     0  0
 28 34  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
 32 24  2  0     0  0
 33 24  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 15  6  1  0     0  0
 22 21  1  0     0  0
 18 26  2  0     0  0
 23 25  1  0     0  0
 35 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.42021640338319

><pIC50 value against TTDR00716>
7.42021640338319

$$$$

          11280715022D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -0.2875   -1.1750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0000   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500    1.4958    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2958   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2292    1.8833    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4708   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000    0.5458    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0292   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    1.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4375   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    1.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542    2.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    2.7083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0542    1.9583    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4042    1.8083    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4750    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
  5  7  2  0     0  0
  6 15  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9 12  3  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12 25  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 19  1  0     0  0
 16  3  2  0     0  0
 17 23  1  0     0  0
 18 24  1  0     0  0
 19 27  2  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25 31  2  0     0  0
 26 14  1  0     0  0
 27 29  1  0     0  0
 28 13  1  0     0  0
 29 28  1  0     0  0
 30 32  2  0     0  0
 31 33  1  0     0  0
 32 26  1  0     0  0
 33 26  2  0     0  0
 34 36  1  0     0  0
 35 34  2  0     0  0
 36 29  2  0     0  0
  5 10  1  0     0  0
 30 25  1  0     0  0
 17  4  1  0     0  0
 35 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.91721462968355

><pIC50 value against TTDR00716>
7.91721462968355

$$$$

          05140812122D 1   1.00000     0.00000     0

 48 51  0     1  0            999 V2000
    6.9332    0.5521    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9356   -0.2776    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6475   -0.6909    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6442    0.9651    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3648    0.5540    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3664   -0.2706    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0788   -0.6853    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7945   -0.2681    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7906    0.5620    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0728    0.9704    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6488   -1.5162    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9349   -1.9301    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9362   -2.7553    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2199   -1.5138    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6512   -3.1668    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6480   -3.9921    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3650   -2.7531    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0800   -3.1646    0.0000 C   0  0  2  0  0  0           0  0  0
    9.7936   -2.7509    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0812   -3.9899    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7961   -4.4015    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5101   -3.9878    0.0000 S   0  0  0  0  0  0           0  0  0
   11.2247   -4.3992    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7924   -1.9257    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5086   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5061   -1.9274    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7912   -1.5160    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5029   -2.7527    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7891   -3.1666    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2179   -3.1641    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2192   -3.9894    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0728   -1.9296    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3579   -1.5181    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0742   -2.7549    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6442   -1.9319    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8924   -1.5955    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3399   -2.2103    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7538   -2.9245    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5622   -2.7516    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1729   -3.3038    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0034   -4.1086    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2196   -4.3637    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0495   -5.1716    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6608   -5.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4512   -5.4621    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6196   -4.6548    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4965   -6.5235    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3285   -7.3333    0.0000 N   0  0  0  0  0  0           0  0  0
  3 11  1  0     0  0
 19 24  2  0     0  0
  2  3  1  0     0  0
 19 25  1  0     0  0
 11 12  1  0     0  0
 14 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  6     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  1     0  0
 12 14  1  0     0  0
 28 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 13 15  1  0     0  0
 27 32  1  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 32 34  2  0     0  0
  7  8  2  0     0  0
 33 35  1  0     0  0
 35 36  2  0     0  0
 15 17  1  0     0  0
  5  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 36 37  1  0     0  0
 37 38  2  0     0  0
 38 39  1  0     0  0
 39 35  1  0     0  0
 18 19  1  0     0  0
 39 40  1  0     0  0
  4  1  1  0     0  0
 40 41  1  0     0  0
 18 20  1  6     0  0
 41 42  2  0     0  0
  9 10  2  0     0  0
 42 43  1  0     0  0
 20 21  1  0     0  0
 43 44  2  0     0  0
 10  5  1  0     0  0
 44 45  1  0     0  0
 21 22  1  0     0  0
 45 46  2  0     0  0
 46 41  1  0     0  0
 22 23  1  0     0  0
 47 48  3  0     0  0
 44 47  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.82390874094432

><pIC50 value against TTDR00716>
9.82390874094432

$$$$

          11280714582D 1   1.00000     0.00000     0

 34 34  0     1  0            999 V2000
    6.0417   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -4.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9042   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -4.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -4.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6167   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -3.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4750   -3.8125    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1917   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -4.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0417   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -5.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0417   -5.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -2.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4750   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3292   -2.9792    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9167   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -1.7417    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3292   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -7.1875    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  8  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  9  1  0     0  0
 11  5  1  0     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
  6 14  1  6     0  0
 15  5  2  0     0  0
 16 10  2  0     0  0
 11 17  1  1     0  0
  8 18  1  1     0  0
  9 19  1  1     0  0
 20 10  1  0     0  0
 21 25  1  0     0  0
 22 14  1  0     0  0
 23  2  1  0     0  0
 24 26  1  0     0  0
 25 11  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 18  1  0     0  0
 29 18  1  0     0  0
 30 22  2  0     0  0
 31 22  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 34 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.85387196432176

><pIC50 value against TTDR00716>
5.85387196432176

$$$$

          11280715352D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    4.8167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -4.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7167   -1.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -3.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3167   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -4.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4500   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9167   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -0.5500    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.5042   -0.3917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.8792   -4.9542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8750   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  2  2  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23  6  2  0     0  0
 24 17  2  0     0  0
 25 27  1  0     0  0
 26 13  1  0     0  0
 27 14  2  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 30  1  0     0  0
 32 30  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 15  7  1  0     0  0
 22 21  1  0     0  0
 25 18  2  0     0  0
 24 23  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.70114692359029

><pIC50 value against TTDR00716>
6.70114692359029

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -1.9750    0.0833    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2208    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125    1.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3417    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875    2.9083    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.0542   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6375    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125    0.0083    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7792    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2833   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5000   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8750   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3208   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5375   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6375   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  3  0     0  0
  4 13  1  0     0  0
  5  7  2  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9 14  3  0     0  0
 10 15  3  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  2  1  0     0  0
 14 19  1  0     0  0
 15 21  1  0     0  0
 16  1  1  0     0  0
 17  6  2  0     0  0
 18  8  1  0     0  0
 19 24  2  0     0  0
 20 11  2  0     0  0
 21 26  2  0     0  0
 22 16  1  0     0  0
 23 18  2  0     0  0
 24 20  1  0     0  0
 25 28  2  0     0  0
 26 29  1  0     0  0
 27 13  1  0     0  0
 28 22  1  0     0  0
 29 22  2  0     0  0
 30  8  2  0     0  0
 31 23  1  0     0  0
 32 30  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 12  5  1  0     0  0
 25 21  1  0     0  0
 17 19  1  0     0  0
 23 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.92081875395237

><pIC50 value against TTDR00716>
8.92081875395237

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -1.7833   -0.3417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3708   -2.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2250   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.6375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.1000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
  1  3  1  0     0  0
  4 16  1  0     0  0
  5  4  1  0     0  0
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  8  7  1  0     0  0
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 10 22  1  0     0  0
 11  2  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  3  1  0     0  0
 16 17  1  0     0  0
 17  3  1  0     0  0
 18 15  1  0     0  0
 19  7  1  0     0  0
 20  5  2  0     0  0
 21 24  1  0     0  0
 22 28  1  0     0  0
 23 27  1  0     0  0
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 25 14  1  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 28 25  1  0     0  0
 29 10  1  0     0  0
 30 13  2  0     0  0
 31 12  1  0     0  0
 32 30  1  0     0  0
  9  8  2  0     0  0
  4 18  1  0     0  0
 32 31  2  0     0  0
 19 21  2  0     0  0
 23 10  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.86327943284359

><pIC50 value against TTDR00716>
5.86327943284359

$$$$

          11280715222D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2917   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    1.6500    0.0000 Br  0  0  0  0  0  0           0  0  0
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    8.1375   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
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  7  1  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10 17  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  6  1  0     0  0
 17  9  2  0     0  0
 18  5  1  0     0  0
 19  4  1  0     0  0
 20  2  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  6  3  1  0     0  0
 16 22  2  0     0  0
 28 29  2  0     0  0
 10 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.52287874528034

><pIC50 value against TTDR00716>
7.52287874528034

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    2.6417   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
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  7  3  2  0     0  0
  8  4  1  0     0  0
  9 11  3  0     0  0
 10  5  2  0     0  0
 11 22  1  0     0  0
 12  2  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  1  2  0     0  0
 17 18  1  0     0  0
 21 18  1  1     0  0
 19 14  1  0     0  0
 20  7  1  0     0  0
 21 12  1  0     0  0
 22 26  2  0     0  0
 23 13  1  0     0  0
 24  3  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 28 23  2  0     0  0
 29 30  1  0     0  0
 30 24  2  0     0  0
 21 19  1  0     0  0
 29 15  2  0     0  0
  6  8  2  0     0  0
 25 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.53760200210104

><pIC50 value against TTDR00716>
5.53760200210104

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
    2.6239    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    1.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 31  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

><pIC50 value against TTDC00065>
9.15490195998574

><pIC50 value against TTDR00716>
9.15490195998574

$$$$

          11280714492D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -1.9750    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
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 18 17  1  0     0  0
 19 11  1  0     0  0
 20  2  1  0     0  0
 21  8  1  0     0  0
 22  6  1  0     0  0
 23  5  1  0     0  0
 24 11  1  0     0  0
 25 22  2  0     0  0
 26 25  1  0     0  0
 27 19  1  0     0  0
 28 21  1  0     0  0
 29 21  2  0     0  0
 30 24  2  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 28  2  0     0  0
 34 32  2  0     0  0
  9 12  2  0     0  0
 16  4  1  0     0  0
 33 34  1  0     0  0
 19 26  2  0     0  0
 31 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.09691001300806

><pIC50 value against TTDR00716>
9.09691001300806

$$$$

          11280715202D 1   1.00000     0.00000     0

 50 54  0     1  0            999 V2000
   -1.2750   -2.4750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7958   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0958   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.6250    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.5167    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8458   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8583   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -6.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  2  0     0  0
  5  3  1  0     0  0
  6 22  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  6  1  0     0  0
 11 15  1  0     0  0
 12 17  1  0     0  0
 13  7  1  0     0  0
 14  2  2  0     0  0
 15 10  1  0     0  0
 16  1  1  0     0  0
 17  9  1  0     0  0
 18 12  2  0     0  0
 19 13  1  0     0  0
 20 23  1  0     0  0
 21 16  1  0     0  0
 22  9  1  0     0  0
 23 21  2  0     0  0
 24  5  2  0     0  0
 25  6  2  0     0  0
 26 11  2  0     0  0
 27 28  1  0     0  0
 28 32  2  0     0  0
 29 18  1  0     0  0
 13 30  1  6     0  0
 31 11  1  0     0  0
 32 21  1  0     0  0
 15 33  1  6     0  0
 34 38  1  0     0  0
 35 12  1  0     0  0
 36 35  2  0     0  0
 37 18  1  0     0  0
 38 33  1  0     0  0
 39 20  2  0     0  0
 40 36  1  0     0  0
 41 27  2  0     0  0
 42 29  1  0     0  0
 43 30  1  0     0  0
 44 34  1  0     0  0
 45 30  1  0     0  0
 46 43  1  0     0  0
 47 37  2  0     0  0
 48 39  1  0     0  0
 49 41  1  0     0  0
 50 47  1  0     0  0
  4 14  1  0     0  0
 20 27  1  0     0  0
 49 48  2  0     0  0
 40 29  2  0     0  0
 42 50  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.92081875395237

><pIC50 value against TTDR00716>
9.92081875395237

$$$$

          11280715292D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    4.8625   -3.2667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.7167   -4.4917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8542   -4.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4250   -4.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1292   -4.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -5.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6417   -3.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1542   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -4.4792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4167   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -5.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1500   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -2.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -6.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8500   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -3.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5625   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4750   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 11 18  1  6     0  0
 19  6  2  0     0  0
 20 14  2  0     0  0
 21 17  2  0     0  0
 22  9  1  0     0  0
  1 23  1  1     0  0
 24 14  1  0     0  0
  2 25  1  1     0  0
 26 17  1  0     0  0
  8 27  1  1     0  0
 28 29  1  0     0  0
 29 22  1  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32 31  1  0     0  0
 33 27  1  0     0  0
 34 32  1  0     0  0
 35 32  1  0     0  0
 15 16  1  0     0  0
  5  4  1  0     0  0
  6 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.52287874528034

><pIC50 value against TTDR00716>
5.52287874528034

$$$$

          11280715272D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    1.7042   -0.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3917   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3792   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6292   -1.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0542    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1750    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -5.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4417    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -0.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.0833   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8  5  1  0     0  0
  1  9  1  0     0  0
 10  5  2  0     0  0
 11  4  1  0     0  0
 12 19  1  0     0  0
 13 20  1  0     0  0
 14  6  1  0     0  0
 15  4  2  0     0  0
 16  6  1  0     0  0
 17 27  2  0     0  0
 18 10  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 22  1  0     0  0
 22  7  2  0     0  0
 23 11  1  0     0  0
 24 21  1  0     0  0
 25  8  2  0     0  0
 26 29  2  0     0  0
 27 30  1  0     0  0
 28 10  1  0     0  0
 29 23  1  0     0  0
 30 23  2  0     0  0
 31 28  2  0     0  0
  3 12  1  0     0  0
 18 16  1  0     0  0
 25 31  1  0     0  0
 14 21  2  0     0  0
 17 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.79588001734407

><pIC50 value against TTDR00716>
6.79588001734407

$$$$

          11280715142D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
    7.5500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6917   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -0.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5500   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4042   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -0.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8375   -0.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4125   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    0.9833    0.0000 S   0  0  0  0  0  0           0  0  0
    9.6917   -2.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8375    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  4  1  0     0  0
  8  3  2  0     0  0
  9 19  1  0     0  0
 10  3  1  0     0  0
  5 11  1  6     0  0
 12 18  1  0     0  0
 13 12  1  0     0  0
 14  7  2  0     0  0
 15 21  1  0     0  0
 16 22  1  0     0  0
 17  4  2  0     0  0
 18  9  1  0     0  0
 19 14  1  0     0  0
 20 17  1  0     0  0
 12 21  1  1     0  0
 22 11  1  0     0  0
 23 20  2  0     0  0
 24 16  1  0     0  0
 14 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.92081875395237

><pIC50 value against TTDR00716>
5.92081875395237

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    5.1792    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500    1.7708    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4667    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    0.5958    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6167    0.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0042    1.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000    2.6083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4083    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8125    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500    3.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.9250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0417   -1.9375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3375   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
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  9  7  1  0     0  0
 10 14  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15 12  3  0     0  0
 16  9  1  0     0  0
 17 19  3  0     0  0
 18  7  2  0     0  0
 19 29  1  0     0  0
 20  8  2  0     0  0
 21  8  1  0     0  0
 22  5  2  0     0  0
 23 10  1  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 34  1  0     0  0
 30  2  1  0     0  0
 31 25  1  0     0  0
 32 24  1  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35  9  1  0     0  0
  4  2  1  0     0  0
 26 24  2  0     0  0
 33 29  2  0     0  0
 16 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.15490195998574

><pIC50 value against TTDR00716>
9.15490195998574

$$$$

          11280715352D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    7.0500   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7625   -0.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1542    0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7667   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3417    1.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7417    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -5.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9042    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875    2.0625    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8875   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6000   -2.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1292   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8875   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5 18  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9 14  3  0     0  0
 10  2  1  0     0  0
 11 17  3  0     0  0
 12 23  2  0     0  0
 13  1  2  0     0  0
 14 12  1  0     0  0
 15 16  2  0     0  0
 16  6  1  0     0  0
 17 24  1  0     0  0
 18 21  1  0     0  0
 19  5  2  0     0  0
 20  7  2  0     0  0
 21  8  1  0     0  0
 22  6  2  0     0  0
 23 22  1  0     0  0
 24 28  2  0     0  0
 25 18  2  0     0  0
 26 15  1  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 30  2  1  0     0  0
 31  7  1  0     0  0
 32 31  2  0     0  0
 33 32  1  0     0  0
  4 10  2  0     0  0
 15 12  1  0     0  0
 19 24  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.44369749923271

><pIC50 value against TTDR00716>
7.44369749923271

$$$$

          11280715142D 1   1.00000     0.00000     0

 28 28  0     1  0            999 V2000
    6.5375   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2500   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -2.7917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2375   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3667   -0.5417    0.0000 S   0  0  0  0  0  0           0  0  0
    5.8250   -2.7917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8250   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6250   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -4.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8250   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4000   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -1.5542    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6875   -5.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5375   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4000   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 17  1  0     0  0
  4  7  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
  9 10  1  6     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13  3  2  0     0  0
 14  6  2  0     0  0
 15  4  2  0     0  0
 16 14  1  0     0  0
 17 26  1  0     0  0
 18  5  1  0     0  0
 19  4  1  0     0  0
  7 20  1  6     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
  5 23  1  1     0  0
 24 20  1  0     0  0
 25  9  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 12 16  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.15490195998574

><pIC50 value against TTDR00716>
8.15490195998574

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    6.0000   -4.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6875   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -4.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1875   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -4.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8750   -3.3000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0125   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -4.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9792   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8875   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -4.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7875   -3.7625    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6875   -4.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7875   -4.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2750   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6750   -3.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -2.7625    0.0000 S   0  0  0  0  0  0           0  0  0
    7.4750   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -2.2042    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1667   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10 17  1  0     0  0
  7 11  1  1     0  0
 12 11  1  0     0  0
 13 15  1  0     0  0
 14  2  2  0     0  0
 15  7  1  0     0  0
 16  5  2  0     0  0
 17 13  1  0     0  0
 18 10  2  0     0  0
  4 19  1  1     0  0
 20  8  1  0     0  0
 21 10  1  0     0  0
 22 25  1  0     0  0
 17 23  1  6     0  0
 24 28  1  0     0  0
  8 25  1  6     0  0
 26  9  1  0     0  0
 27 12  1  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 32 27  2  0     0  0
 33 26  2  0     0  0
  9 12  2  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.27572413039921

><pIC50 value against TTDR00716>
5.27572413039921

$$$$

          11280715362D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4708   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.0458   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -5.4542    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  2  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7 20  2  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10 23  2  0     0  0
 11  1  1  0     0  0
 12 18  1  0     0  0
 13 12  2  0     0  0
 14  2  2  0     0  0
 15  5  1  0     0  0
 16  6  2  0     0  0
 17 10  1  0     0  0
 18 11  2  0     0  0
 19 13  1  0     0  0
 20 19  1  0     0  0
 21 18  1  0     0  0
 22  6  1  0     0  0
 23 27  1  0     0  0
  8 24  1  1     0  0
 25 17  1  0     0  0
 26 29  1  0     0  0
 27 19  2  0     0  0
 28  5  2  0     0  0
 29 24  1  0     0  0
 30 15  1  0     0  0
 31 15  2  0     0  0
 32 26  1  0     0  0
 33 25  2  0     0  0
 34 25  1  0     0  0
 35 28  1  0     0  0
 36 35  2  0     0  0
 37 34  2  0     0  0
 38 33  1  0     0  0
 39 37  1  0     0  0
  9 21  2  0     0  0
 31 36  1  0     0  0
 10  7  1  0     0  0
 39 38  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.58502665202918

><pIC50 value against TTDR00716>
7.58502665202918

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    0.0917   -9.5417    0.0000 N   0  3  0  0  0  0           0  0  0
    2.0542   -6.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5500   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -5.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0875   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -9.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    2.3042   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417  -10.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -4.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3167   -7.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4542   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -6.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  2  1  0     0  0
  4 14  1  0     0  0
  5 18  1  0     0  0
  6  8  2  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9 12  1  0     0  0
 10  7  2  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  3  2  0     0  0
 14 27  2  0     0  0
 15  1  1  0     0  0
 16 26  1  0     0  0
 17  1  2  0     0  0
 18 25  2  0     0  0
 19  3  1  0     0  0
 20  5  1  0     0  0
 21 19  1  0     0  0
 22  9  2  0     0  0
 23 11  1  0     0  0
 24 11  2  0     0  0
 25 21  1  0     0  0
 26 30  2  0     0  0
 27 25  1  0     0  0
 28  9  1  0     0  0
 29 23  2  0     0  0
 30 24  1  0     0  0
 31  7  1  0     0  0
 32 33  1  0     0  0
 33 31  2  0     0  0
 34 20  2  0     0  0
 35 20  1  0     0  0
 36 35  2  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
 26 29  1  0     0  0
  6 13  1  0     0  0
  5  4  2  0     0  0
 38 37  2  0     0  0
 32 12  2  0     0  0
M  CHG  2   1   1  15  -1
M  END

><pIC50 value against TTDC00065>
6.34678748622466

><pIC50 value against TTDR00716>
6.34678748622466

$$$$

          11280715022D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
   -1.6625    0.2083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8375    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500    1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3750   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9208    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2625   -0.2292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5833    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -2.7917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3583   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4458   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2167   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7667   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5250   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -4.9667    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.1708    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2375   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  6  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8 13  3  0     0  0
  9  2  2  0     0  0
 10 17  1  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13 21  1  0     0  0
 14  1  1  0     0  0
 15 12  1  0     0  0
 16  3  2  0     0  0
 17 19  2  0     0  0
 18  7  2  0     0  0
 19 20  1  0     0  0
 20 15  1  0     0  0
 21 26  1  0     0  0
 22 14  1  0     0  0
 23  7  1  0     0  0
 11 24  1  6     0  0
 25 33  1  0     0  0
 26 29  2  0     0  0
 27 28  1  0     0  0
 28 22  2  0     0  0
 29 22  1  0     0  0
 30 31  1  0     0  0
 31 34  2  0     0  0
 32 15  1  0     0  0
 33 24  1  0     0  0
 34 19  1  0     0  0
 35 25  1  0     0  0
 36 32  1  0     0  0
 37 36  1  0     0  0
 38 37  1  0     0  0
  4  9  1  0     0  0
 21 27  2  0     0  0
 30 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.85387196432176

><pIC50 value against TTDR00716>
7.85387196432176

$$$$

          11280715042D 1   1.00000     0.00000     0

 47 46  0     1  0            999 V2000
    7.6917   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4042   -1.4500    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2667   -1.4500    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9792   -1.4500    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250   -1.0375    0.0000 C   0  0  1  0  0  0           0  0  0
   11.9792   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6917    0.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0042    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167    0.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6917   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8375   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9792   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917    2.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875    1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1250   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3000    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.8375   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -2.2750    0.0000 C   0  0  3  0  0  0           0  0  0
   12.7000   -1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8000    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2667   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792   -2.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375    0.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5625    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11 15  1  0     0  0
 12 15  1  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15 28  1  0     0  0
 16  1  2  0     0  0
 17  2  2  0     0  0
 18  9  2  0     0  0
 19  7  2  0     0  0
 20 13  2  0     0  0
 21 12  2  0     0  0
  8 22  1  1     0  0
 23 14  2  0     0  0
 24 27  2  0     0  0
 25 26  2  0     0  0
 26 35  1  0     0  0
 27 34  1  0     0  0
 28 29  1  0     0  0
 29 14  1  0     0  0
  6 30  1  6     0  0
 31  9  1  0     0  0
 32 12  1  0     0  0
  5 33  1  6     0  0
 34 37  1  0     0  0
 35 38  1  0     0  0
 36 33  1  0     0  0
 37 20  1  0     0  0
 38 24  1  0     0  0
 39 22  1  0     0  0
 40 20  1  0     0  0
 41 25  1  0     0  0
 42 25  1  0     0  0
 43 24  1  0     0  0
 44 30  1  0     0  0
 45 30  1  0     0  0
 46 39  1  0     0  0
 47 39  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.48148606012211

><pIC50 value against TTDR00716>
7.48148606012211

$$$$

          11280715252D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    3.4125    1.6583    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8417    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    0.4833    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2792    0.4083    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3333    1.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625    2.4958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7458    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4750    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    2.8833    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2875   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125    2.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875    3.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    3.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.0000   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.5667   -2.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.3583   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
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  7  9  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10 19  1  0     0  0
 11  2  1  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15  1  1  0     0  0
 16 11  3  0     0  0
 17  8  1  0     0  0
 18 21  3  0     0  0
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 22  4  2  0     0  0
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 24 20  1  0     0  0
 25  9  1  0     0  0
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 27 25  2  0     0  0
 28 25  1  0     0  0
 29 32  1  0     0  0
 30 26  2  0     0  0
 31 27  1  0     0  0
 32 28  2  0     0  0
 33 30  1  0     0  0
 34  8  1  0     0  0
 35 12  2  0     0  0
 36 35  1  0     0  0
 37 36  2  0     0  0
 23 24  1  0     0  0
  6  5  1  0     0  0
 37 30  1  0     0  0
 31 29  2  0     0  0
 17 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.30102999566398

><pIC50 value against TTDR00716>
9.30102999566398

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    2.3542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6042   -0.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8375    0.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4542    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7875   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0500    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3125   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2000   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 14  1  0     0  0
  7  1  1  0     0  0
  8 15  1  0     0  0
  9  7  1  0     0  0
 10 19  2  0     0  0
 11 22  1  0     0  0
 12 16  3  0     0  0
 13  4  1  0     0  0
 14  1  2  0     0  0
 15  9  2  0     0  0
 16 11  1  0     0  0
 17  8  1  0     0  0
 18  2  2  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21  9  1  0     0  0
 22 21  2  0     0  0
 23  7  1  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26  4  1  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 31 20  2  0     0  0
 32 24  1  0     0  0
 33 25  1  0     0  0
 34 33  1  0     0  0
  6 13  2  0     0  0
 11  8  2  0     0  0
 29 10  1  0     0  0
 34 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.72124639904717

><pIC50 value against TTDR00716>
9.72124639904717

$$$$

          11280715452D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -0.1208    1.4083    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6375    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750    1.2708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -4.7917    0.0000 N   0  3  0  0  0  0           0  0  0
    1.2250    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.0542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    3.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.5958    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2792   -5.6167    0.0000 O   0  5  0  0  0  0           0  0  0
    1.6417    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2500    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.3583    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.4000    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250    2.3958    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.1833    2.6333    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.0792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875    0.6958    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6 27  2  0     0  0
  7  2  1  0     0  0
  8 19  1  0     0  0
  9  8  1  0     0  0
 10  3  2  0     0  0
 11  4  1  0     0  0
 12 10  1  0     0  0
 13  7  2  0     0  0
  1 14  1  6     0  0
 15  6  1  0     0  0
 16  4  1  0     0  0
 17  9  1  0     0  0
 18 13  1  0     0  0
 19 25  1  0     0  0
 20 24  1  0     0  0
 21 10  1  0     0  0
 22  9  2  0     0  0
 23  5  2  0     0  0
 24 14  1  0     0  0
 25 14  1  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28  7  1  0     0  0
 29 21  2  0     0  0
 30 17  1  0     0  0
 31 18  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
  1 35  1  1     0  0
 20  8  1  0     0  0
 11 12  2  0     0  0
 23 29  1  0     0  0
 16 18  2  0     0  0
 26  6  1  0     0  0
M  CHG  2   6   1  15  -1
M  END

><pIC50 value against TTDC00065>
9.49485002168009

><pIC50 value against TTDR00716>
9.49485002168009

$$$$

          11280715002D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.0667   -7.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7917   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8625  -13.6292    0.0000 N   0  3  0  0  0  0           0  0  0
    1.9042   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -9.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0667  -10.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8917  -14.4542    0.0000 O   0  5  0  0  0  0           0  0  0
    2.6750   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917  -11.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -9.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625  -11.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -8.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292  -13.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667  -13.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -8.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125  -11.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125  -12.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417  -12.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -8.8417    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 28  1  0     0  0
  6  2  2  0     0  0
  7 17  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14  9  2  0     0  0
 15  8  1  0     0  0
 16  6  1  0     0  0
 17 25  1  0     0  0
 18 24  1  0     0  0
 19 10  2  0     0  0
 20  8  2  0     0  0
 21 10  1  0     0  0
 22 14  1  0     0  0
 23  4  1  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26 29  1  0     0  0
 27 33  1  0     0  0
 28 34  2  0     0  0
 29 19  1  0     0  0
 30 26  2  0     0  0
 31  9  1  0     0  0
 32 15  1  0     0  0
 33 32  2  0     0  0
 34 32  1  0     0  0
 35 22  1  0     0  0
 36 31  1  0     0  0
 18  7  1  0     0  0
 21 16  1  0     0  0
 29 23  2  0     0  0
 13 22  2  0     0  0
  5 27  2  0     0  0
M  CHG  2   5   1  12  -1
M  END

><pIC50 value against TTDC00065>
7.22914798835786

><pIC50 value against TTDR00716>
7.22914798835786

$$$$

          11280715352D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -0.2583    0.2833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3375    1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5583    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792    1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6917   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    0.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    1.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0792    1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042    2.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2 23  1  0     0  0
  3  1  1  0     0  0
  4 18  1  0     0  0
  5 11  2  0     0  0
  6 14  1  0     0  0
  7 22  2  0     0  0
  8  7  1  0     0  0
  9 21  2  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 27  2  0     0  0
 13 15  3  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16 28  2  0     0  0
 17  3  2  0     0  0
 18  6  1  0     0  0
 19  1  1  0     0  0
 20  8  1  0     0  0
 21 20  1  0     0  0
 22 25  1  0     0  0
 23 29  1  0     0  0
 24  4  2  0     0  0
 25 19  1  0     0  0
 26 16  1  0     0  0
 27 31  1  0     0  0
 28 30  1  0     0  0
 29  6  1  0     0  0
 30 20  2  0     0  0
 31 25  2  0     0  0
 32 26  1  0     0  0
 33 32  1  0     0  0
 34 35  1  0     0  0
 35 32  1  0     0  0
  5 17  1  0     0  0
  7 12  1  0     0  0
  2  4  1  0     0  0
  9 10  1  0     0  0
  9 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.16749108729376

><pIC50 value against TTDR00716>
8.16749108729376

$$$$

          11280715132D 1   1.00000     0.00000     0

 22 21  0     1  0            999 V2000
    3.2625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5500   -0.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -0.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2625   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5500   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8375   -0.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4042   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    0.9833    0.0000 S   0  0  0  0  0  0           0  0  0
    9.6917   -2.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5500    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  5  2  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
  6 13  1  6     0  0
 14 16  1  0     0  0
 15 18  1  0     0  0
  4 16  1  1     0  0
 17 21  1  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.18045606445813

><pIC50 value against TTDR00716>
5.18045606445813

$$$$

          11280715372D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    8.4042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -1.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6167   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2750   -4.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0792   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -4.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4750   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1042   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2500   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6042    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4167   -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  5  1  0     0  0
  5 14  1  0     0  0
  6 12  1  0     0  0
  7  3  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11 13  3  0     0  0
 12  5  2  0     0  0
 13 22  1  0     0  0
 14  7  1  0     0  0
 15  9  1  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  1  2  0     0  0
 19  8  2  0     0  0
 20 17  1  0     0  0
 21 15  1  0     0  0
 22 25  1  0     0  0
 23 16  1  0     0  0
 24 26  1  0     0  0
 25 27  2  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28  8  1  0     0  0
 29 15  2  0     0  0
 30 19  1  0     0  0
 31 21  1  0     0  0
 32 21  2  0     0  0
 33 28  2  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
 36 34  2  0     0  0
 20 19  1  0     0  0
 35 30  2  0     0  0
  6 10  2  0     0  0
 36 32  1  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.26760624017703

><pIC50 value against TTDR00716>
7.26760624017703

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.3542   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -5.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542    0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -4.5042    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  6  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10  8  1  0     0  0
 11  2  1  0     0  0
 12  5  2  0     0  0
 13 17  2  0     0  0
 14 18  2  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18 15  1  0     0  0
 19  6  2  0     0  0
 20  7  2  0     0  0
 21 27  2  0     0  0
 22 28  2  0     0  0
 23 11  2  0     0  0
 24 11  1  0     0  0
 25 16  2  0     0  0
 26 15  2  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29 19  1  0     0  0
 30 29  2  0     0  0
 31 24  2  0     0  0
 32 23  1  0     0  0
 33 31  1  0     0  0
  7  3  1  0     0  0
 30 20  1  0     0  0
 32 33  2  0     0  0
 22 14  1  0     0  0
 13 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.56336036830734

><pIC50 value against TTDR00716>
5.56336036830734

$$$$

  SciTegic01161211252D

 24 23  0  0  0  0            999 V2000
    4.5375    0.0583    0.0000 P   0  0
    3.1167    0.0583    0.0000 P   0  0
    3.8292   -0.3542    0.0000 C   0  0
    5.2542   -0.3542    0.0000 O   0  0
    4.5375   -0.7667    0.0000 O   0  0
    3.1125   -0.7667    0.0000 O   0  0
    4.5375    0.8833    0.0000 O   0  0
    3.1167    0.8833    0.0000 O   0  0
    2.4000   -0.3542    0.0000 O   0  0
    0.2667    0.0583    0.0000 C   0  0
   -2.5833    0.0583    0.0000 C   0  0
   -5.4333    0.0583    0.0000 C   0  0
    0.9792   -0.3542    0.0000 C   0  0
   -4.7208   -0.3542    0.0000 C   0  0
   -1.8708   -0.3542    0.0000 C   0  0
    1.6917    0.0583    0.0000 C   0  0
   -1.1625    0.0583    0.0000 C   0  0
   -4.0083    0.0583    0.0000 C   0  0
   -3.3000   -0.3542    0.0000 C   0  0
   -0.4458   -0.3542    0.0000 C   0  0
   -6.1417   -0.3542    0.0000 C   0  0
   -5.4333    0.8833    0.0000 C   0  0
   -2.5833    0.8833    0.0000 C   0  0
    0.2667    0.8833    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  1  2  0
  8  2  2  0
  9  2  1  0
 10 13  2  0
 11 15  2  0
 12 14  2  0
 13 16  1  0
 14 18  1  0
 15 17  1  0
 16  9  1  0
 17 20  1  0
 18 19  1  0
 19 11  1  0
 20 10  1  0
 21 12  1  0
 22 12  1  0
 23 11  1  0
 24 10  1  0
M  END

><pIC50 value against TTDC00065>
6.79588001734407

><pIC50 value against TTDR00716>
6.79588001734407

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6167   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1125   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.5917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 17  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9 22  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21  8  1  0     0  0
 22 21  1  0     0  0
 23 24  1  0     0  0
 24 10  2  0     0  0
 25 23  1  0     0  0
 26 28  1  0     0  0
 27  9  1  0     0  0
 28 30  1  0     0  0
 29 11  2  0     0  0
 30 21  1  0     0  0
 31 13  1  0     0  0
 32 31  2  0     0  0
  5 16  1  0     0  0
 26  9  1  0     0  0
 20 19  1  0     0  0
 32 29  1  0     0  0
 18 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.67778070526608

><pIC50 value against TTDR00716>
5.67778070526608

$$$$

          11280715172D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    5.9042   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -3.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5000   -4.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1917   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -3.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8917   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5000   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9 13  1  0     0  0
 10  9  1  0     0  0
 11 10  2  0     0  0
 12  9  2  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  3  2  0     0  0
 16 20  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25 24  1  0     0  0
  6  4  1  0     0  0
 19 16  1  0     0  0
 23 25  2  0     0  0
 11  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.69897000433602

><pIC50 value against TTDR00716>
5.69897000433602

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    6.2417   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -3.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2417   -5.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8625   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -6.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3042   -4.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.1792   -6.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -3.1250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4792   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.3917   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  7  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  8  1  0     0  0
 18  5  1  0     0  0
 19  8  1  0     0  0
 20 29  2  0     0  0
 21 12  1  0     0  0
 22 23  1  0     0  0
 23  9  2  0     0  0
 24 22  1  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27 10  2  0     0  0
 28 30  2  0     0  0
 29 31  1  0     0  0
 30 18  1  0     0  0
 31 18  2  0     0  0
 32 12  1  0     0  0
 33 32  2  0     0  0
  6 15  1  0     0  0
 20 28  1  0     0  0
 21 19  1  0     0  0
 33 27  1  0     0  0
 17 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.7594507517174

><pIC50 value against TTDR00716>
5.7594507517174

$$$$

          11280715362D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -2.1083    0.5708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4750    2.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4000    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1708    2.0375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1750   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9875    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 25  1  0     0  0
  3  1  1  0     0  0
  4 18  1  0     0  0
  5 11  2  0     0  0
  6 15  1  0     0  0
  7 23  2  0     0  0
  8  7  1  0     0  0
  9 24  2  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 28  2  0     0  0
 13 20  1  0     0  0
 14 16  3  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17  3  2  0     0  0
 18  6  1  0     0  0
 19 13  3  0     0  0
 20 30  2  0     0  0
 21  1  1  0     0  0
 22  8  1  0     0  0
 23 27  1  0     0  0
 24 22  1  0     0  0
 25 29  1  0     0  0
 26  4  2  0     0  0
 27 21  1  0     0  0
 28 32  1  0     0  0
 29  6  1  0     0  0
 30 31  1  0     0  0
 31 22  2  0     0  0
 32 27  2  0     0  0
  5 17  1  0     0  0
  7 12  1  0     0  0
  2  4  1  0     0  0
  9 10  1  0     0  0
  9 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.30102999566398

><pIC50 value against TTDR00716>
9.30102999566398

$$$$

          11280715452D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   -0.7375    1.6708    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.1708    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208    0.5083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7375    0.8458    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4583    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583    1.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2458    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0875    1.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6917   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  8  1  0     0  0
  7 14  1  0     0  0
  8 11  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12 17  3  0     0  0
 13 18  3  0     0  0
 14  2  2  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 23  1  0     0  0
 18 24  1  0     0  0
 19  3  1  0     0  0
 20  6  2  0     0  0
 21  9  1  0     0  0
 22  8  2  0     0  0
 23 28  2  0     0  0
 24 30  2  0     0  0
 25  1  1  0     0  0
 26 19  1  0     0  0
 27 21  2  0     0  0
 28 22  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33  9  2  0     0  0
 34 27  1  0     0  0
 35 33  1  0     0  0
 36 35  2  0     0  0
 37 34  1  0     0  0
 38 37  1  0     0  0
 10  7  2  0     0  0
 20 23  1  0     0  0
 27 36  1  0     0  0
 29 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.67778070526608

><pIC50 value against TTDR00716>
8.67778070526608

$$$$

          11280715502D 1   1.00000     0.00000     0

 38 38  0     1  0            999 V2000
   -3.2083   -7.0833    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.2125   -6.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9207   -7.4994    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9290   -5.8494    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.4918   -7.4922    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4876   -8.3172    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7794   -7.0761    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0629   -7.4850    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3505   -7.0689    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0587   -8.3100    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7711   -8.7261    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3422   -8.7189    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3547   -6.2439    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3661   -7.4778    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0784   -7.0617    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7950   -7.4706    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5074   -7.0545    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7991   -8.2956    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0743   -6.2367    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4833   -5.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7026   -4.8383    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1124   -4.2478    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6957   -4.4639    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9105   -5.2760    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3188   -5.8630    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2799   -3.8813    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4998   -4.6262    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2239   -7.4634    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9363   -7.0472    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6528   -7.4561    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9321   -6.2223    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2281   -8.2883    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5157   -8.7044    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5199   -9.5294    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8075   -9.9455    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6373   -7.0905    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3496   -7.5067    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7066   -5.4923    0.0000 C   0  0  0  0  0  0           0  0  0
  8 10  1  6     0  0
 19 20  1  0     0  0
  1  3  1  0     0  0
 20 21  2  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 10 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  1     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  9 13  2  0     0  0
 23 26  1  0     0  0
  5  7  1  0     0  0
 21 27  1  0     0  0
  9 14  1  0     0  0
 17 28  1  0     0  0
  2  4  1  0     0  0
 28 29  1  0     0  0
 15 14  1  1     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 29 31  2  0     0  0
 15 16  1  0     0  0
 28 32  1  6     0  0
 32 33  1  0     0  0
 16 17  1  0     0  0
 33 34  1  0     0  0
  8  9  1  0     0  0
 34 35  1  0     0  0
 16 18  2  0     0  0
  3 36  1  0     0  0
  1  5  1  0     0  0
 36 37  2  0     0  0
 15 19  1  0     0  0
 24 38  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.25963731050576

><pIC50 value against TTDR00716>
5.25963731050576

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    6.6500   -5.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.4375    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1667   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -5.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6875   -6.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6125   -4.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1292   -6.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -6.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -7.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7250   -6.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -6.3292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6417   -8.1375    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1750   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  3  8  1  1     0  0
  9  6  1  0     0  0
 10 13  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
  6 14  1  1     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17 10  2  0     0  0
 18  9  1  0     0  0
 19 18  1  0     0  0
 20 10  1  0     0  0
 13 21  1  1     0  0
 22 19  1  0     0  0
 23 27  1  0     0  0
 24 31  1  0     0  0
 25 11  2  0     0  0
 26 12  2  0     0  0
 19 27  1  6     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 14  1  0     0  0
 31 21  1  0     0  0
 32 24  1  0     0  0
 33 34  2  0     0  0
 34 25  1  0     0  0
  8 12  1  0     0  0
 33 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.24412514432751

><pIC50 value against TTDR00716>
9.24412514432751

$$$$

  SciTegic01161211223D

 32 36  0  0  0  0            999 V2000
   -1.5348   -3.2583    0.0000 C   0  0
   -1.5359   -4.0857    0.0000 C   0  0
   -0.8211   -4.4985    0.0000 C   0  0
   -0.1047   -4.0852    0.0000 C   0  0
    0.6094   -4.4989    0.0000 N   0  0
    0.8710   -5.2799    0.0000 C   0  0
    1.6960   -5.2746    0.0000 C   0  0
    1.9459   -4.4883    0.0000 C   0  0  2  0  0  0
    1.2754   -4.0078    0.0000 C   0  0
    1.2698   -3.1828    0.0000 O   0  0
    2.7289   -4.2284    0.0000 N   0  0
    3.3455   -4.7765    0.0000 C   0  0
    4.1285   -4.5165    0.0000 C   0  0
    4.7960   -4.9999    0.0000 N   0  0
    5.4603   -4.5107    0.0000 C   0  0
    5.2003   -3.7277    0.0000 N   0  0
    4.3754   -3.7331    0.0000 C   0  0
    4.7993   -5.8249    0.0000 C   0  0
    5.5154   -6.2345    0.0000 C   0  0
    5.5149   -7.0605    0.0000 C   0  0
    6.2302   -7.4701    0.0000 C   0  0
    6.9440   -7.0547    0.0000 C   0  0
    6.9380   -6.2254    0.0000 C   0  0
    6.2222   -5.8196    0.0000 C   0  0
    7.6573   -7.4656    0.0000 C   0  0
    8.3739   -7.8743    0.0000 N   0  0
   -0.8229   -2.8455    0.0000 C   0  0
   -0.1112   -3.2564    0.0000 C   0  0
    0.5984   -2.8456    0.0000 C   0  0
    0.5975   -2.0240    0.0000 C   0  0
   -0.1189   -1.6150    0.0000 C   0  0
   -0.8256   -2.0282    0.0000 N   0  0
  6  7  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  2  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 27  1  1  0
 20 21  1  0
  9 10  2  0
 21 22  2  0
 22 23  1  0
  8 11  1  1
 23 24  2  0
 24 19  1  0
  5  6  1  0
 11 12  1  0
 25 26  3  0
 22 25  1  0
  4  5  1  0
  2  3  1  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
  3  4  2  0
 30 31  2  0
  4 28  1  0
 31 32  1  0
 32 27  2  0
M  END

><pIC50 value against TTDC00065>
8.02227639471115

><pIC50 value against TTDR00716>
8.02227639471115

$$$$

          11280715432D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    1.6417   -0.0292    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9292    0.3833    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5000   -1.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2125   -0.0167    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2250   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -3.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5250   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2250   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9750   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9333    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250    2.4583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6458   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6458   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    3.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5 12  1  0     0  0
  6  7  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11 20  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  9  1  0     0  0
 15  4  1  0     0  0
 16  8  1  0     0  0
 17 21  3  0     0  0
 18  1  2  0     0  0
 19  1  2  0     0  0
 20  5  2  0     0  0
 21 27  1  0     0  0
 22  6  2  0     0  0
 23 10  2  0     0  0
 24  7  2  0     0  0
 25 14  1  0     0  0
 26 14  2  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29 27  2  0     0  0
 30  8  1  0     0  0
 31 10  1  0     0  0
 32 23  1  0     0  0
 33 28  1  0     0  0
 34 28  1  0     0  0
 35 28  1  0     0  0
 36 31  2  0     0  0
 37 36  1  0     0  0
 37 32  2  0     0  0
  6  3  1  0     0  0
 29 22  1  0     0  0
 11 16  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.82390874094432

><pIC50 value against TTDR00716>
8.82390874094432

$$$$

          11280715272D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    4.5667   -1.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -2.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3250   -3.2500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0375    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -0.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17  5  2  0     0  0
 18  7  1  0     0  0
 19 10  1  0     0  0
 20 21  1  0     0  0
 21  8  2  0     0  0
 22 11  1  0     0  0
 23 20  1  0     0  0
 24  9  2  0     0  0
 25 10  1  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28 25  2  0     0  0
 29 27  1  0     0  0
 30 26  2  0     0  0
 31 29  2  0     0  0
 19 18  1  0     0  0
  4 12  1  0     0  0
 24 28  1  0     0  0
 16 20  2  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.56863623584101

><pIC50 value against TTDR00716>
5.56863623584101

$$$$

          11280715262D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    5.5250    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    3.2208    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8167    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500    3.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6750    2.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417    4.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917    2.0458    0.0000 S   0  0  0  0  0  0           0  0  0
    1.9625    1.9750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9667   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0583    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750    3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -0.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3917   -0.4875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6792   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9  1  1  0     0  0
 10  4  1  0     0  0
 11 19  1  0     0  0
 12 10  1  0     0  0
 13  9  3  0     0  0
 14  8  1  0     0  0
 15 12  1  0     0  0
 16 18  3  0     0  0
 17 14  1  0     0  0
 18 29  1  0     0  0
 19  8  2  0     0  0
 20  7  2  0     0  0
 21  7  1  0     0  0
 22  5  2  0     0  0
 23 15  1  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 34  1  0     0  0
 30  2  1  0     0  0
 31 25  1  0     0  0
 32 24  1  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
  4  2  1  0     0  0
 26 24  2  0     0  0
 33 29  2  0     0  0
 17 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.72124639904717

><pIC50 value against TTDR00716>
8.72124639904717

$$$$

          11280715512D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   11.3115  -22.4979    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6154  -21.2623    0.0000 C   0  0  3  0  0  0           0  0  0
   13.8097  -21.0847    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3918  -21.7961    0.0000 N   0  0  3  0  0  0           0  0  0
   13.9393  -22.4134    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6954  -22.0834    0.0000 N   0  0  3  0  0  0           0  0  0
   15.4220  -21.4353    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5997  -20.4376    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5673  -18.7910    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8583  -19.2213    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8768  -20.0439    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2898  -19.1909    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3039  -20.0133    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0221  -20.4105    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7265  -19.9864    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7084  -19.1610    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9897  -18.7675    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5615  -21.7934    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4798  -20.3285    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7618  -23.2191    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1441  -22.5111    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9909  -23.2648    0.0000 N   0  0  3  0  0  0           0  0  0
   10.1829  -23.4531    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1182  -24.2947    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8784  -24.6031    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4187  -23.9724    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4068  -22.5012    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1243  -22.0940    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8336  -22.5161    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5507  -22.1096    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5573  -21.2838    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8408  -20.8661    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1267  -21.2749    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2750  -20.8752    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9877  -21.2926    0.0000 N   0  0  0  0  0  0           0  0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  8 13  2  0     0  0
 31 34  1  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.67778070526608

><pIC50 value against TTDR00716>
8.67778070526608

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    2.6417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1167   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5917   -1.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.0667   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 17  1  0     0  0
  6 10  1  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9 11  3  0     0  0
 10  5  2  0     0  0
 11 22  1  0     0  0
 12  2  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  1  2  0     0  0
 17 18  1  0     0  0
 20 18  1  1     0  0
 19 14  1  0     0  0
 20 12  1  0     0  0
 21  7  1  0     0  0
 22 26  2  0     0  0
 23 13  1  0     0  0
 24  3  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 28 23  2  0     0  0
 29 31  1  0     0  0
 30 21  1  0     0  0
 31 24  2  0     0  0
 20 19  1  0     0  0
 29 15  2  0     0  0
  6  8  2  0     0  0
 25 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.08092190762393

><pIC50 value against TTDR00716>
7.08092190762393

$$$$

          11280714552D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.9917    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    1.1958    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0917    2.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7042    1.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6875    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2667    3.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125    2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5 14  2  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9 12  3  0     0  0
 10 13  3  0     0  0
 11  1  2  0     0  0
 12 19  1  0     0  0
 13 23  1  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  6  2  0     0  0
 18  7  1  0     0  0
 19 25  1  0     0  0
 20 14  1  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 26  1  0     0  0
 24 17  1  0     0  0
 25 20  2  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28  2  1  0     0  0
 29  6  1  0     0  0
 30 24  1  0     0  0
 31 29  2  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
  8  3  2  0     0  0
 23 27  2  0     0  0
 16 19  2  0     0  0
 32 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.85387196432176

><pIC50 value against TTDR00716>
9.85387196432176

$$$$

          11280715352D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    4.8125   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3125   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -0.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2167   -0.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.1667   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  4  1  0     0  0
 14 18  1  0     0  0
 15 19  1  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22  3  2  0     0  0
 23  6  2  0     0  0
 24 17  2  0     0  0
 25 26  1  0     0  0
 26 13  2  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 29 22  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 14  7  1  0     0  0
 20 21  1  0     0  0
 16 25  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.97881070093006

><pIC50 value against TTDR00716>
6.97881070093006

$$$$

          11280715492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -0.5920  -15.8072    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2291  -15.8197    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2004  -17.6199    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7350  -16.4702    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5472  -17.2738    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1486  -17.8363    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9380  -17.5963    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1226  -16.7887    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5198  -16.2297    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9413  -17.2548    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1118  -16.4465    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8956  -16.1915    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5097  -16.7438    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3346  -17.5544    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5510  -17.8056    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2946  -16.4900    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.9110  -16.5455    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2105  -18.4448    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9313  -18.8495    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9433  -19.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2357  -20.0958    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4855  -19.6933    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4992  -18.8658    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1935  -20.1169    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2489  -20.9207    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9699  -21.3218    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4589  -21.3446    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6777  -20.8979    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6602  -20.0741    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3672  -19.6504    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0891  -20.0515    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0997  -20.8807    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3921  -21.3007    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7975  -19.6286    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1806  -20.9418    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9143  -19.7156    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6222  -20.1392    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  3 18  1  0     0  0
 18 19  1  0     0  0
 10  3  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
  1  2  1  0     0  0
  2  4  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  5  2  0     0  0
 21 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  1 11  1  0     0  0
 25 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  5  6  1  0     0  0
 28 29  2  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  6  7  2  0     0  0
 31 34  1  0     0  0
 13 16  1  0     0  0
 24 35  2  0     0  0
  5  3  1  0     0  0
 24 36  1  0     0  0
  8 17  1  0     0  0
 36 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7

><pIC50 value against TTDR00716>
7

$$$$

          11280715392D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.7833   -0.3417    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3708   -2.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2250   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.6292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3333   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5208    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1833    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3500   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3125   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  1     0  0
  4 15  1  0     0  0
  5  4  1  0     0  0
  6 21  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15 16  1  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18  8  1  0     0  0
 19  5  2  0     0  0
 20 28  1  0     0  0
 21 29  1  0     0  0
 22  8  1  0     0  0
 23  9  2  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
 26 10  2  0     0  0
 27 13  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 25  1  0     0  0
 31  9  1  0     0  0
 32 11  2  0     0  0
 33 12  1  0     0  0
 34 33  2  0     0  0
 24 22  1  0     0  0
  4 17  1  0     0  0
 32 34  1  0     0  0
 18 25  2  0     0  0
  6 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.45593195564972

><pIC50 value against TTDR00716>
5.45593195564972

$$$$

          11280714452D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    4.8000   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3667   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3667    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -0.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.3875    0.0000 S   0  0  0  0  0  0           0  0  0
    0.5125    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250    1.1500    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  6  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8 23  1  0     0  0
  9  8  1  0     0  0
 10  3  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  5  2  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17 24  1  0     0  0
 18 19  2  0     0  0
 19  7  1  0     0  0
 20  5  1  0     0  0
  6 21  1  6     0  0
 22 25  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 21  1  0     0  0
 26 12  2  0     0  0
 27 12  1  0     0  0
 28 22  1  0     0  0
 29 26  1  0     0  0
 30 27  2  0     0  0
 31 30  1  0     0  0
 18 10  1  0     0  0
 31 29  2  0     0  0
 15 16  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.2518119729938

><pIC50 value against TTDR00716>
6.2518119729938

$$$$

          11280715352D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    2.8417    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.3458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9500    1.6708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542    0.2708    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1042   -0.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5542   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5375    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167    2.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -0.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -1.3167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2500   -1.7917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9167   -0.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6917    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6 14  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9 12  3  0     0  0
 10 13  3  0     0  0
 11  1  2  0     0  0
 12 20  1  0     0  0
 13 29  1  0     0  0
 14 19  1  0     0  0
 15  6  1  0     0  0
 16  4  1  0     0  0
 17 30  1  0     0  0
 18  6  2  0     0  0
 19  7  1  0     0  0
 20 31  2  0     0  0
 21 14  2  0     0  0
 22 15  1  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 16  2  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29 33  2  0     0  0
 30 35  2  0     0  0
 31 21  1  0     0  0
 32 24  2  0     0  0
 33 25  1  0     0  0
 34 22  2  0     0  0
 35 23  1  0     0  0
 36  2  1  0     0  0
  3  8  2  0     0  0
 32 29  1  0     0  0
 18 20  1  0     0  0
 34 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.29242982390206

><pIC50 value against TTDR00716>
8.29242982390206

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    3.2250    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    2.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2125    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958    1.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3667    1.1208    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2458    2.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    1.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    3.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6500    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4333    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    3.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3750    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542    0.3125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3750   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -1.3292    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.3458   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  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 10  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 19  1  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16 13  3  0     0  0
 17  9  1  0     0  0
 18 20  3  0     0  0
 19  7  2  0     0  0
 20 27  1  0     0  0
 21  5  2  0     0  0
 22 10  1  0     0  0
 23 12  2  0     0  0
 24 22  1  0     0  0
 25 22  2  0     0  0
 26 12  1  0     0  0
 27 31  2  0     0  0
 28  4  1  0     0  0
 29 23  1  0     0  0
 30 24  2  0     0  0
 31 25  1  0     0  0
 32  8  2  0     0  0
 33  9  1  0     0  0
 34 32  1  0     0  0
 35 34  2  0     0  0
  4  5  1  0     0  0
 35 23  1  0     0  0
 27 30  1  0     0  0
 17 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.21467016498923

><pIC50 value against TTDR00716>
8.21467016498923

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
   -1.0833    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    0.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5417    0.2208    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0167    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.3375    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.0208    0.4958    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7125    1.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5000    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875    1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6500   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  5  6  1  1     0  0
  7 12  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 14  3  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14 19  1  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 17  1  2  0     0  0
 18  6  1  0     0  0
 19 24  2  0     0  0
 20 16  1  0     0  0
 21 18  1  0     0  0
 22 15  1  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29 22  2  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 34  2  0     0  0
 37 32  1  0     0  0
 13  9  1  0     0  0
 10  7  2  0     0  0
 35 36  1  0     0  0
 33 37  2  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.29242982390206

><pIC50 value against TTDR00716>
7.29242982390206

$$$$

          11280715502D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   -2.5455    1.5489    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3585    0.7418    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5675    0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9470    2.1102    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9642    1.0722    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1562    1.8740    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6459    2.5340    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2028    0.7190    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1816    2.5483    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7049    1.9030    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5333    1.0933    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1516    0.5400    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9376    0.7985    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1085    1.6141    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4881    2.1621    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2028   -0.1043    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9067   -0.5213    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9002   -1.3427    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1765   -1.7445    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5323   -1.3207    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5201   -0.4998    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1765   -2.5678    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5392   -2.9825    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3319    1.7858    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.8890    1.8749    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2426   -1.7324    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2426   -2.5536    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9624   -1.3176    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6741   -1.7277    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3859   -1.3152    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0927   -1.7306    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8070   -1.3212    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8092   -0.4966    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0920   -0.0839    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3821   -0.4969    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8898   -2.9789    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6025   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3158   -2.9777    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0284   -2.5656    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3164   -3.8009    0.0000 C   0  0  0  0  0  0           0  0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 22 36  1  0     0  0
 19 20  1  0     0  0
 36 37  1  0     0  0
 20 21  1  0     0  0
 37 38  1  0     0  0
  4  1  1  0     0  0
 38 39  1  0     0  0
 19 22  1  0     0  0
 38 40  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.09691001300806

><pIC50 value against TTDR00716>
8.09691001300806

$$$$

          11280715352D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.9292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -0.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0417    0.6083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6417   -0.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6500   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042    1.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.3292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4917   -1.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0125   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 10  3  0     0  0
  9  1  2  0     0  0
 10 21  1  0     0  0
 11 15  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14  5  2  0     0  0
 15  6  1  0     0  0
 16 11  2  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 24  1  0     0  0
 22 26  2  0     0  0
 23 27  1  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26 16  1  0     0  0
 27 18  2  0     0  0
 28 17  1  0     0  0
 29 22  1  0     0  0
 30 23  1  0     0  0
 31  2  1  0     0  0
  3  7  2  0     0  0
 25 21  2  0     0  0
 14 22  1  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.27984069659404

><pIC50 value against TTDR00716>
6.27984069659404

$$$$

          11280715002D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    2.0542   -6.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5500   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -5.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0875   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -4.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3167   -7.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -6.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917   -9.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 14  1  0     0  0
  5  7  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  6  2  0     0  0
 10  9  1  0     0  0
 11  2  2  0     0  0
 12 21  2  0     0  0
 13  1  1  0     0  0
 14 19  2  0     0  0
 15  2  1  0     0  0
 16  4  1  0     0  0
 17 15  1  0     0  0
 18  8  2  0     0  0
 19 17  1  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
 22 27  2  0     0  0
 23  8  1  0     0  0
 24 22  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  6  1  0     0  0
 30 31  1  0     0  0
 31 29  2  0     0  0
 32 16  2  0     0  0
 33 16  1  0     0  0
 34 23  1  0     0  0
 35 33  2  0     0  0
 36 32  1  0     0  0
 37 35  1  0     0  0
  5 11  1  0     0  0
 22 28  1  0     0  0
  4  3  2  0     0  0
 37 36  2  0     0  0
 30 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.2518119729938

><pIC50 value against TTDR00716>
5.2518119729938

$$$$

          11280715402D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    5.7417   -2.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2917   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -2.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6542   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -5.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9375   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -6.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2250   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -5.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -4.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -6.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6125   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -1.6042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 16  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  5  1  0     0  0
 11 18  1  0     0  0
 12  5  2  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  8  2  0     0  0
 21  7  1  0     0  0
 22  6  2  0     0  0
 23 12  1  0     0  0
 24 13  1  0     0  0
 25 26  1  0     0  0
 26  9  2  0     0  0
 27 25  1  0     0  0
 28 10  2  0     0  0
 29 12  1  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 32 24  1  0     0  0
 33 29  2  0     0  0
 23 21  1  0     0  0
  4 17  1  0     0  0
 28 33  1  0     0  0
 19 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.31875876262441

><pIC50 value against TTDR00716>
5.31875876262441

$$$$

          11280715012D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    6.3417   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5375    0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542    1.6083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1250   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542   -1.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8667   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0375   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9500   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -6.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7792    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4 16  1  0     0  0
  5 10  1  0     0  0
  6 12  3  0     0  0
  7  4  1  0     0  0
  8 19  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  7  2  0     0  0
 12 21  1  0     0  0
 13  4  2  0     0  0
 14  1  2  0     0  0
 15  9  1  0     0  0
 16  8  1  0     0  0
 17  5  2  0     0  0
 18 15  2  0     0  0
 19 18  1  0     0  0
 20  8  1  0     0  0
 21 26  2  0     0  0
 22  5  1  0     0  0
 23 20  1  0     0  0
 10 24  1  6     0  0
 25 32  1  0     0  0
 26 29  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 29 23  2  0     0  0
 30  9  2  0     0  0
 31 30  1  0     0  0
 32 24  1  0     0  0
 33 31  2  0     0  0
 34 25  1  0     0  0
 18 33  1  0     0  0
 21 27  1  0     0  0
 11  3  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.92081875395237

><pIC50 value against TTDR00716>
7.92081875395237

$$$$

          11280715432D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.8542    0.1333    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2833   -1.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1417    0.5458    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4292    0.1458    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0083   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -3.1542    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3083   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2958   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583    0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1417   -0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2917    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9 18  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14 19  3  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  1  1  0     0  0
 18  5  2  0     0  0
 19 23  1  0     0  0
 20  6  2  0     0  0
 21  3  1  0     0  0
 22  7  2  0     0  0
 23 22  1  0     0  0
 24 23  2  0     0  0
 25  8  1  0     0  0
 26 21  1  0     0  0
 27 17  2  0     0  0
 28 17  1  0     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 30  1  0     0  0
 34 29  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 35 32  2  0     0  0
  6  2  1  0     0  0
 36 34  1  0     0  0
 24 20  1  0     0  0
  9 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.31875876262441

><pIC50 value against TTDR00716>
7.31875876262441

$$$$

          11280715242D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    5.8792   -4.2125    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5917  -10.4000    0.0000 N   0  3  0  0  0  0           0  0  0
    7.2292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -6.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8792   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -5.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5875  -11.2250    0.0000 O   0  5  0  0  0  0           0  0  0
    7.5917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -7.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -9.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -5.1917    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.5625   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -3.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7750   -3.1500    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.8792   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -4.6250    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5 27  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 19  1  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
  1 12  1  1     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15  9  1  0     0  0
 16 14  2  0     0  0
 17  7  1  0     0  0
 18 24  1  0     0  0
 19 25  1  0     0  0
 20 10  2  0     0  0
 21  9  2  0     0  0
 22 10  1  0     0  0
 23  4  1  0     0  0
 24 12  1  0     0  0
 25 12  1  0     0  0
 26 33  1  0     0  0
 27 34  2  0     0  0
 28  6  1  0     0  0
 29 20  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 32 29  1  0     0  0
 33 30  2  0     0  0
 34 30  1  0     0  0
  1 35  1  6     0  0
  8 18  1  0     0  0
 17 22  1  0     0  0
 23 29  2  0     0  0
 16 11  1  0     0  0
 26  5  2  0     0  0
M  CHG  2   5   1  13  -1
M  END

><pIC50 value against TTDC00065>
8.88605664769316

><pIC50 value against TTDR00716>
8.88605664769316

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    2.1625   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3375   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5333   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.5167    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.3667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  3  1  0     0  0
  9 14  1  0     0  0
 10 15  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 12  2  0     0  0
 14 10  2  0     0  0
 15  4  1  0     0  0
 16  3  2  0     0  0
 17  8  1  0     0  0
 18 11  2  0     0  0
 19 17  1  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22 11  1  0     0  0
 23 20  1  0     0  0
 24 23  2  0     0  0
 25 17  2  0     0  0
 26 18  1  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29 27  2  0     0  0
 30 28  1  0     0  0
  7  4  1  0     0  0
 25 29  1  0     0  0
 24 18  1  0     0  0
 13  9  1  0     0  0
 26 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.05551732784983

><pIC50 value against TTDR00716>
7.05551732784983

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -0.2583    0.2833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3375    1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5583    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792    1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6917   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    0.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250    2.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1292    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2 25  1  0     0  0
  3  1  1  0     0  0
  4 19  1  0     0  0
  5 23  2  0     0  0
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  7 16  1  0     0  0
  8 24  2  0     0  0
  9  8  1  0     0  0
 10 22  2  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13 10  1  0     0  0
 14 29  2  0     0  0
 15 17  3  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18  3  2  0     0  0
 19  7  1  0     0  0
 20  1  1  0     0  0
 21  9  1  0     0  0
 22 31  1  0     0  0
 23 21  1  0     0  0
 24 27  1  0     0  0
 25 30  1  0     0  0
 26  4  2  0     0  0
 27 20  1  0     0  0
 28 13  2  0     0  0
 29 32  1  0     0  0
 30  7  1  0     0  0
 31 21  2  0     0  0
 32 27  2  0     0  0
 33 13  1  0     0  0
 34 33  1  0     0  0
  6 18  1  0     0  0
  8 14  1  0     0  0
  2  4  1  0     0  0
  5 11  1  0     0  0
  5 10  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.69897000433602

><pIC50 value against TTDR00716>
7.69897000433602

$$$$

          11280715022D 1   1.00000     0.00000     0

 43 46  0     1  0            999 V2000
    0.8750   -0.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7000   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    1.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9125   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8917    2.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -0.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1792    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.7875   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.4875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -5.2042    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6333    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  6  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8 16  3  0     0  0
  9 15  3  0     0  0
 10 13  1  0     0  0
 11  2  2  0     0  0
 12 19  1  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15 25  1  0     0  0
 16 24  1  0     0  0
 17  1  1  0     0  0
 18  3  2  0     0  0
 19 21  2  0     0  0
 20  7  2  0     0  0
 21 22  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 33  2  0     0  0
 25 32  1  0     0  0
 26 17  1  0     0  0
 27  7  1  0     0  0
 28 23  1  0     0  0
 14 29  1  6     0  0
 30 41  1  0     0  0
 31 35  2  0     0  0
 32 38  2  0     0  0
 33 36  1  0     0  0
 34 37  1  0     0  0
 35 26  1  0     0  0
 36 26  2  0     0  0
 37 28  2  0     0  0
 38 28  1  0     0  0
 39 40  1  0     0  0
 40 42  2  0     0  0
 41 29  1  0     0  0
 42 21  1  0     0  0
 43 30  1  0     0  0
  4 11  1  0     0  0
 24 31  1  0     0  0
 25 34  2  0     0  0
 39 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.38721614328026

><pIC50 value against TTDR00716>
9.38721614328026

$$$$

          11280715262D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    3.7667    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375    2.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0542    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    3.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625    1.7958    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2042    1.7250    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4083    3.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792    3.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875    3.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2125   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8208    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    4.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -0.7500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4917   -0.7292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6292   -0.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4333    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 20  1  0     0  0
 12  1  1  0     0  0
 13 10  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16 12  3  0     0  0
 17 21  3  0     0  0
 18  9  1  0     0  0
 19 31  2  0     0  0
 20  7  2  0     0  0
 21 19  1  0     0  0
 22 23  2  0     0  0
 23 13  1  0     0  0
 24  8  2  0     0  0
 25  8  1  0     0  0
 26  5  2  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 28  1  0     0  0
 30 13  2  0     0  0
 31 30  1  0     0  0
 32  2  1  0     0  0
 33 22  1  0     0  0
 34 28  1  0     0  0
 35 27  1  0     0  0
 36  9  1  0     0  0
  4  2  1  0     0  0
 29 27  2  0     0  0
 19 22  1  0     0  0
 18 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.11350927482752

><pIC50 value against TTDR00716>
9.11350927482752

$$$$

          11280715262D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    4.5542   -2.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2500   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -5.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -4.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9167   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -1.5125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 19  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13  4  2  0     0  0
 14  5  1  0     0  0
 15 28  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 11  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21  1  1  0     0  0
 22  6  1  0     0  0
 23 24  1  0     0  0
 24  8  2  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30  9  2  0     0  0
 31 11  1  0     0  0
 32 31  2  0     0  0
 10 20  2  0     0  0
 18 14  1  0     0  0
 32 30  1  0     0  0
 12 23  2  0     0  0
 15 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.30102999566398

><pIC50 value against TTDR00716>
5.30102999566398

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    9.2542   -1.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -1.6750    0.0000 N   0  3  0  0  0  0           0  0  0
    9.8000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -2.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1667   -3.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1625   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -2.2667    0.0000 O   0  5  0  0  0  0           0  0  0
    8.4500   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5667   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0542   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8542   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1042   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -0.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.5417   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6917   -3.1167    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
  1  5  1  0     0  0
  6 15  1  0     0  0
  7  6  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  2  2  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14  5  1  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17  8  1  0     0  0
 18  7  2  0     0  0
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 23  3  2  0     0  0
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 23 28  1  0     0  0
 30 20  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00065>
6.04095860767891

><pIC50 value against TTDR00716>
6.04095860767891

$$$$

          11280715492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   14.8161    0.6106    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9139   -0.9498    0.0000 N   0  0  3  0  0  0           0  0  0
   12.6697   -0.6196    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5877    0.2019    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7807    0.3765    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3622   -0.3366    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3838   -1.0338    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1008   -0.6267    0.0000 N   0  0  3  0  0  0           0  0  0
   14.8149   -1.0409    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1049    0.1988    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3917    0.6175    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5330   -0.6294    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2425   -1.0426    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2413   -1.8694    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9536   -2.2880    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6683   -1.8755    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6696   -1.0457    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9557   -0.6353    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3829   -2.2887    0.0000 Br  0  0  0  0  0  0           0  0  0
   11.7402   -1.7523    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9583   -2.0032    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3520   -1.4486    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5708   -1.6989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3965   -2.5023    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0096   -3.0548    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7885   -2.8016    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6137   -2.7580    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8321   -3.0099    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5680    0.2755    0.0000 S   0  0  0  0  0  0           0  0  0
   14.8991    1.4283    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6903    1.6070    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1082    0.8892    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9368    0.8934    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3484    1.6143    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9255    2.3328    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0982    2.3251    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  2  3  1  0     0  0
 16 19  1  0     0  0
  8 10  1  0     0  0
  2 20  1  0     0  0
 10  1  1  0     0  0
 20 21  1  0     0  0
  4  5  1  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  6  2  1  0     0  0
 23 24  2  0     0  0
  9 12  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
  3  7  1  0     0  0
 27 28  3  0     0  0
 24 27  1  0     0  0
 13 14  2  0     0  0
  5  6  2  0     0  0
 29 32  1  0     0  0
 31 30  1  0     0  0
 30  1  2  0     0  0
  1 29  1  0     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 31 32  2  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
  3  4  2  0     0  0
 33 34  2  0     0  0
 16 17  1  0     0  0
 34 35  1  0     0  0
  8  9  1  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.04914854111145

><pIC50 value against TTDR00716>
7.04914854111145

$$$$

          11280715432D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.8167    0.5583    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3333   -0.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3792    0.5708    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0583   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -2.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5042    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3333   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083    1.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8083   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.6583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7583    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15 19  3  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  5  2  0     0  0
 19 23  1  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22  7  2  0     0  0
 23 22  1  0     0  0
 24 23  2  0     0  0
 25  3  1  0     0  0
 26  8  1  0     0  0
 27  9  1  0     0  0
 28 21  1  0     0  0
 29 27  2  0     0  0
 30 29  1  0     0  0
 30 28  2  0     0  0
  2  6  1  0     0  0
 24 20  1  0     0  0
 10 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.50863830616573

><pIC50 value against TTDR00716>
8.50863830616573

$$$$

          11280715262D 1   1.00000     0.00000     0

 28 32  0     1  0            999 V2000
    6.0000   -7.1375    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6500   -6.7625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3500   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -6.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9167   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -7.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6750   -9.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0750   -5.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0667   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -9.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9250   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -6.0542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4167   -7.1292    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8 13  1  0     0  0
  9 14  2  0     0  0
  6 10  1  1     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
  2 13  1  1     0  0
 14  8  1  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 17  1  0     0  0
 20 22  2  0     0  0
 21 18  1  0     0  0
 22  8  1  0     0  0
 23 24  1  0     0  0
 24 16  2  0     0  0
 25 12  2  0     0  0
 26 25  1  0     0  0
 27 16  1  0     0  0
 28 25  1  0     0  0
  6  5  1  0     0  0
 26 15  2  0     0  0
  9 20  1  0     0  0
 23 17  2  0     0  0
 21 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.49485002168009

><pIC50 value against TTDR00716>
5.49485002168009

$$$$

  SciTegic01161211262D

 25 24  0  0  0  0            999 V2000
   10.5375   -3.5292    0.0000 P   0  0
    9.1125   -3.5375    0.0000 P   0  0
    9.8250   -3.9417    0.0000 O   0  0
   11.2500   -3.9375    0.0000 O   0  0
   10.5292   -4.3542    0.0000 O   0  0
    9.1042   -4.3625    0.0000 O   0  0
   10.5292   -2.7042    0.0000 O   0  0
    9.1042   -2.7125    0.0000 O   0  0
    8.4000   -3.9500    0.0000 O   0  0
    3.4125   -3.5500    0.0000 C   0  0
    0.5625   -3.5625    0.0000 C   0  0
    6.2625   -3.5417    0.0000 C   0  0
    6.9750   -3.9500    0.0000 C   0  0
    1.2750   -3.9667    0.0000 C   0  0
    4.1250   -3.9625    0.0000 C   0  0
    7.6875   -3.5375    0.0000 C   0  0
    1.9875   -3.5542    0.0000 C   0  0
    4.8375   -3.5500    0.0000 C   0  0
    2.7000   -3.9625    0.0000 C   0  0
    5.5500   -3.9542    0.0000 C   0  0
    6.2542   -2.7167    0.0000 C   0  0
    0.5542   -2.7375    0.0000 C   0  0
   -0.1500   -3.9750    0.0000 C   0  0
    3.4042   -2.7250    0.0000 C   0  0
    5.5417   -2.3042    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  1  2  0
  8  2  2  0
  9  2  1  0
 10 15  2  0
 11 14  2  0
 12 13  2  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16  9  1  0
 17 19  1  0
 18 20  1  0
 19 10  1  0
 20 12  1  0
 21 12  1  0
 22 11  1  0
 23 11  1  0
 24 10  1  0
 25 21  1  0
M  END

><pIC50 value against TTDC00065>
6.6675615400844

><pIC50 value against TTDR00716>
6.6675615400844

$$$$

          11280714592D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    7.1000   -0.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5792    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042    0.9083    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3667   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0125    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7792    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500    0.9083    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -4.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    2.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4 11  2  0     0  0
  5 21  1  0     0  0
  6 19  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9 15  1  0     0  0
 10 20  1  0     0  0
 11  1  1  0     0  0
 12 25  1  0     0  0
 13 14  3  0     0  0
 14 12  1  0     0  0
 15  2  1  0     0  0
 16  2  2  0     0  0
 17  1  1  0     0  0
 18  7  1  0     0  0
 19 22  2  0     0  0
 20 18  2  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23  5  2  0     0  0
 24 26  1  0     0  0
 25 28  2  0     0  0
 26 27  2  0     0  0
 27 18  1  0     0  0
 28 22  1  0     0  0
 29  8  1  0     0  0
 30  9  1  0     0  0
 31 29  2  0     0  0
 32 24  2  0     0  0
 16  4  1  0     0  0
 12  6  2  0     0  0
 10  8  2  0     0  0
 24 10  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.24412514432751

><pIC50 value against TTDR00716>
8.24412514432751

$$$$

          11280715202D 1   1.00000     0.00000     0

 50 54  0     1  0            999 V2000
   -1.2750   -2.4750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7958   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0958   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2958   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.6250    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.1708   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3792   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
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   -2.8583   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.7792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.8042    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  9  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 22  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 21  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13 17  1  0     0  0
 14 18  1  0     0  0
 15  8  1  0     0  0
 16  2  2  0     0  0
 17 12  1  0     0  0
 18 10  1  0     0  0
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 22 10  1  0     0  0
 23  5  2  0     0  0
 24  7  2  0     0  0
 25 13  2  0     0  0
 26 19  1  0     0  0
 27 20  1  0     0  0
 15 28  1  6     0  0
 29 13  1  0     0  0
 17 30  1  6     0  0
 31 38  1  0     0  0
 32 11  1  0     0  0
 33 14  1  0     0  0
 34 32  2  0     0  0
 35 33  2  0     0  0
 36 20  1  0     0  0
 37 19  1  0     0  0
 38 30  1  0     0  0
 39 34  1  0     0  0
 40 35  1  0     0  0
 41 27  1  0     0  0
 42 26  1  0     0  0
 43 28  1  0     0  0
 44 31  1  0     0  0
 45 28  1  0     0  0
 46 43  1  0     0  0
 47 37  2  0     0  0
 48 36  2  0     0  0
 49 47  1  0     0  0
 50 48  1  0     0  0
  4 16  1  0     0  0
 39 26  2  0     0  0
 42 49  2  0     0  0
 40 27  2  0     0  0
 41 50  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.92081875395237

><pIC50 value against TTDR00716>
9.92081875395237

$$$$

          11280714492D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    0.7667   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208    0.2833    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0625   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -4.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0750   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 11  2  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  2  0     0  0
 15 12  2  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 19  2  0     0  0
 15 14  1  0     0  0
 21 20  1  0     0  0
 10  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.63827216398241

><pIC50 value against TTDR00716>
6.63827216398241

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -0.2833   -0.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1292   -2.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2667   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7042   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9000    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1375   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8 22  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 24  1  0     0  0
 22 28  1  0     0  0
 23 27  1  0     0  0
 24  9  2  0     0  0
 25 12  1  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 28 25  1  0     0  0
 29  8  1  0     0  0
 30 10  2  0     0  0
 31 11  1  0     0  0
 32 31  2  0     0  0
 20 19  1  0     0  0
  4 16  1  0     0  0
 30 32  1  0     0  0
 17 21  2  0     0  0
 23  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.03151705144606

><pIC50 value against TTDR00716>
6.03151705144606

$$$$

          11280715202D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
   11.2042   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.5000    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6375   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -1.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9250   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -1.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    9.7792   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2125   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -2.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3542   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9250   -2.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -1.5042    0.0000 S   0  0  0  0  0  0           0  0  0
   11.2125   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -2.3250    0.0000 C   0  0  3  0  0  0           0  0  0
   14.0667   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6375   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542   -3.5625    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0667   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  5  2  0     0  0
 16  8  2  0     0  0
 17 23  1  0     0  0
 18 11  1  0     0  0
  7 19  1  6     0  0
 20  5  1  0     0  0
  9 21  1  6     0  0
 22 29  1  0     0  0
 23  8  1  0     0  0
 24  6  1  0     0  0
 25 27  1  0     0  0
 26 24  2  0     0  0
 27 17  1  0     0  0
 28 11  1  0     0  0
 29 21  1  0     0  0
 30 26  1  0     0  0
 31 18  1  0     0  0
 32 19  1  0     0  0
 33 22  1  0     0  0
 34 19  1  0     0  0
 35 25  2  0     0  0
 36 25  1  0     0  0
 37 32  1  0     0  0
 38 28  2  0     0  0
 39 38  1  0     0  0
 40 36  2  0     0  0
 41 35  1  0     0  0
 42 40  1  0     0  0
 18 30  2  0     0  0
 39 31  2  0     0  0
 42 41  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.44369749923271

><pIC50 value against TTDR00716>
7.44369749923271

$$$$

          11280715372D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    3.3042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0250   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    2.0375    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2583   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    2.4333    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  2  1  0     0  0
  5  1  1  0     0  0
  6 11  2  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  2  2  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17 23  2  0     0  0
 18 12  2  0     0  0
 19 18  1  0     0  0
 20  7  1  0     0  0
  9 21  1  1     0  0
 22 14  1  0     0  0
 23  8  1  0     0  0
 24 28  1  0     0  0
 25 14  1  0     0  0
 26  5  2  0     0  0
 27 17  1  0     0  0
 28 21  1  0     0  0
 29 15  1  0     0  0
 30 15  2  0     0  0
 31 24  1  0     0  0
 32 25  1  0     0  0
 33 32  1  0     0  0
 34 26  1  0     0  0
 35 33  1  0     0  0
 36 34  2  0     0  0
 10 19  2  0     0  0
 30 36  1  0     0  0
 27 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.85387196432176

><pIC50 value against TTDR00716>
8.85387196432176

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.2667   -5.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0375   -7.7417    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -7.9792    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  8  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12  4  2  0     0  0
 13 10  1  0     0  0
 14 21  1  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
 17 11  1  0     0  0
 18  5  2  0     0  0
 19  6  2  0     0  0
 20 10  2  0     0  0
 21 27  2  0     0  0
 22 26  1  0     0  0
 23 13  2  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 17  2  0     0  0
 27 17  1  0     0  0
 28 18  1  0     0  0
 29 28  2  0     0  0
 30 20  1  0     0  0
 31 30  2  0     0  0
  2  6  1  0     0  0
 19 29  1  0     0  0
 23 31  1  0     0  0
 22 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.24260397120698

><pIC50 value against TTDR00716>
6.24260397120698

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -0.9583    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4458    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6750   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5750   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3625    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.6625    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6750    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    1.5333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.2625    1.1208    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.3792   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.0667    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
  1  5  1  0     0  0
  6 14  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10 23  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14 15  1  0     0  0
 15  5  1  0     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19  7  2  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  3  2  0     0  0
 23 24  1  0     0  0
 24 12  1  0     0  0
 25 18  2  0     0  0
 26 27  1  0     0  0
 27 11  2  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 30 32  1  0     0  0
 31 10  1  0     0  0
 32 33  1  0     0  0
 33 24  1  0     0  0
  6 16  1  0     0  0
 20 21  1  0     0  0
 26 17  2  0     0  0
 25 22  1  0     0  0
 30 10  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7

><pIC50 value against TTDR00716>
7

$$$$

          11280715272D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    4.5667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -3.2500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4917   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7167   -4.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -5.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4875   -0.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6667   -4.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1042   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  3  2  0     0  0
 12 17  1  0     0  0
 13 16  1  0     0  0
 14  4  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 23  1  0     0  0
 23  8  2  0     0  0
 24 26  1  0     0  0
 25 22  1  0     0  0
 26 28  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29  9  2  0     0  0
 30 11  1  0     0  0
 31 30  2  0     0  0
 13  5  1  0     0  0
 19 18  1  0     0  0
 29 31  1  0     0  0
 15 22  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.30102999566398

><pIC50 value against TTDR00716>
5.30102999566398

$$$$

          11280715392D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    3.9792   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2292   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5667   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.1292    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  6  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  9  1  0     0  0
 12  5  1  0     0  0
 13  2  1  0     0  0
 14  4  2  0     0  0
 15 17  2  0     0  0
 16 12  1  0     0  0
 17 16  1  0     0  0
 18  7  2  0     0  0
 19  8  2  0     0  0
 20 24  2  0     0  0
 21 13  2  0     0  0
 22 13  1  0     0  0
 23 16  2  0     0  0
 24 23  1  0     0  0
 25 18  1  0     0  0
 26 25  2  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
  8  3  1  0     0  0
 19 26  1  0     0  0
 11 10  1  0     0  0
 28 29  2  0     0  0
 15 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.34678748622466

><pIC50 value against TTDR00716>
7.34678748622466

$$$$

          11280715502D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    2.5594   -0.4996    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7463   -1.3064    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5371   -1.5439    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1578    0.0615    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1402   -0.9761    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9483   -0.1746    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4583    0.4851    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9013   -1.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2854    0.4994    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8085   -0.1456    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6370   -0.9550    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2551   -1.5081    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0408   -1.2497    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2117   -0.4344    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5915    0.1134    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9013   -2.1522    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1977   -2.5690    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2041   -3.3900    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9275   -3.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6360   -3.3681    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6238   -2.5475    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9275   -4.6146    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6429   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7733   -0.2628    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.9918   -0.1737    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.3460   -3.7796    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3460   -4.6005    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0656   -3.3650    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7771   -3.7749    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4886   -3.3626    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1951   -3.7778    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9090   -3.3686    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9112   -2.5443    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1944   -2.1318    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4848   -2.5446    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2186   -5.0273    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2215   -5.8502    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0416   -5.8466    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3958   -5.8424    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2146   -6.6696    0.0000 C   0  0  0  0  0  0           0  0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 36 37  1  0     0  0
 20 21  1  0     0  0
 37 38  1  0     0  0
  4  1  1  0     0  0
 37 39  1  0     0  0
 19 22  1  0     0  0
 37 40  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.65757731917779

><pIC50 value against TTDR00716>
7.65757731917779

$$$$

          11280715272D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    1.7042   -0.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3792   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4625   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1917   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -0.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.0833   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  1  4  1  0     0  0
  5 14  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12 13  1  0     0  0
 13  4  1  0     0  0
 14 15  1  0     0  0
 15  4  1  0     0  0
 16  7  1  0     0  0
 17  2  2  0     0  0
 18 20  2  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23  9  2  0     0  0
 24 22  1  0     0  0
 25 10  2  0     0  0
 26 18  1  0     0  0
 27 11  1  0     0  0
 28 20  1  0     0  0
 29 27  2  0     0  0
 30 31  1  0     0  0
 31 28  2  0     0  0
 21 19  1  0     0  0
  5 12  1  0     0  0
 25 29  1  0     0  0
 16 22  2  0     0  0
 30 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.44369749923271

><pIC50 value against TTDR00716>
6.44369749923271

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.1542   -2.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1167   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.9542    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.6042   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  9  1  0     0  0
  7  3  1  0     0  0
  8 10  3  0     0  0
  9  5  2  0     0  0
 10 22  1  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13  1  1  0     0  0
 14 20  1  0     0  0
 15  4  1  0     0  0
 16 18  1  0     0  0
 17  2  2  0     0  0
 21 18  1  1     0  0
 19 13  1  0     0  0
 20  4  2  0     0  0
 21 11  1  0     0  0
 22 27  1  0     0  0
 23 12  1  0     0  0
 24 15  2  0     0  0
 25 24  1  0     0  0
 26 28  1  0     0  0
 27 29  2  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30 14  2  0     0  0
 21 19  1  0     0  0
 30 24  1  0     0  0
  6  7  2  0     0  0
 22 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.36653154442041

><pIC50 value against TTDR00716>
7.36653154442041

$$$$

          11280715352D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    3.5792    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6917    1.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -0.2625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3000   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2792    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5000    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500    1.4000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6625   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7000   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9 11  3  0     0  0
 10  1  2  0     0  0
 11 17  1  0     0  0
 12 16  1  0     0  0
 13  4  1  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  7  1  0     0  0
 17 23  2  0     0  0
 18 12  2  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 18  1  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26 21  1  0     0  0
 27  2  1  0     0  0
 28  6  1  0     0  0
 29 22  1  0     0  0
 30 28  2  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
  3  8  2  0     0  0
 25 21  2  0     0  0
 14 17  1  0     0  0
 31 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.75202673363819

><pIC50 value against TTDR00716>
7.75202673363819

$$$$

          11280714522D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    7.2375   -1.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6250   -1.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    1.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -1.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 13  1  0     0  0
  5 16  1  0     0  0
  6 24  1  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  3  1  0     0  0
 10 25  1  0     0  0
 11 14  3  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  4  2  0     0  0
 17  7  1  0     0  0
 18  3  1  0     0  0
 19  8  1  0     0  0
 20  2  2  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
 23 31  1  0     0  0
 24 15  1  0     0  0
 25 28  2  0     0  0
 26 17  2  0     0  0
 27 19  1  0     0  0
 28 22  1  0     0  0
 29 26  1  0     0  0
 30  7  2  0     0  0
 31 27  2  0     0  0
 32 30  1  0     0  0
 33 36  1  0     0  0
 34 32  2  0     0  0
 35 27  1  0     0  0
 36 35  2  0     0  0
 12  6  1  0     0  0
 34 26  1  0     0  0
  5  9  2  0     0  0
 10  8  2  0     0  0
 33 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.76955107862173

><pIC50 value against TTDR00716>
7.76955107862173

$$$$

          11280715382D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    6.9792   -0.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -2.4167    0.0000 N   0  3  0  0  0  0           0  0  0
    3.3125   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1167   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -1.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9500   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -3.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -3.0167    0.0000 O   0  5  0  0  0  0           0  0  0
    2.7167   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  5  1  0     0  0
  5 23  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 18  1  0     0  0
 10  7  2  0     0  0
 11 10  1  0     0  0
 12  4  1  0     0  0
 13 19  3  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  8  1  0     0  0
 17 14  1  0     0  0
 18  5  2  0     0  0
 19 25  1  0     0  0
 20  3  1  0     0  0
 21  4  1  0     0  0
 22  3  2  0     0  0
 23 15  1  0     0  0
 24  2  2  0     0  0
 25 28  1  0     0  0
 26 21  1  0     0  0
 27 29  1  0     0  0
 28 30  2  0     0  0
 29 26  2  0     0  0
 30 26  1  0     0  0
 31  7  1  0     0  0
 32 33  1  0     0  0
 33 31  2  0     0  0
 34 14  2  0     0  0
 35 17  2  0     0  0
 36 34  1  0     0  0
 37 36  2  0     0  0
 16 17  1  0     0  0
 32 11  2  0     0  0
 35 37  1  0     0  0
  9 12  2  0     0  0
 25 27  2  0     0  0
M  CHG  2   3   1  20  -1
M  END

><pIC50 value against TTDC00065>
7.88605664769316

><pIC50 value against TTDR00716>
7.88605664769316

$$$$

          11280715332D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    6.1000   -3.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8792   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -3.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4125   -3.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.9000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3875   -4.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -5.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1292   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7250   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 15  1  0     0  0
  5 14  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 11  1  0     0  0
 10  9  2  0     0  0
 11 21  1  0     0  0
 12  1  1  0     0  0
 13  2  2  0     0  0
 14 11  2  0     0  0
 15 12  1  0     0  0
 16  7  2  0     0  0
  8 17  1  1     0  0
 18  4  1  0     0  0
 19  3  2  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 22  7  1  0     0  0
 23 19  1  0     0  0
 24 26  1  0     0  0
 25 23  2  0     0  0
 26 17  1  0     0  0
 27 16  1  0     0  0
 28 24  1  0     0  0
 29 22  2  0     0  0
 30 29  1  0     0  0
  8  4  1  0     0  0
 16 25  1  0     0  0
 30 27  2  0     0  0
  5 10  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5

><pIC50 value against TTDR00716>
5

$$$$

          11280715262D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    2.7292    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    2.5333    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3042    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000    1.3583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8333    1.2875    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4458    2.6833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4417    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1500    3.3708    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8583    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -2.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6375    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8333    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.1625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.4708    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10 18  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 11  3  0     0  0
 16  8  1  0     0  0
 17 19  3  0     0  0
 18  7  2  0     0  0
 19 25  1  0     0  0
 20  5  2  0     0  0
 21  9  1  0     0  0
 22 12  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 28  1  0     0  0
 26  2  1  0     0  0
 27 22  2  0     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 30 27  1  0     0  0
 31  8  1  0     0  0
 32 12  2  0     0  0
 33 32  1  0     0  0
 34 33  2  0     0  0
  3  2  1  0     0  0
 34 27  1  0     0  0
 29 25  2  0     0  0
 16 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.35654732351381

><pIC50 value against TTDR00716>
9.35654732351381

$$$$

          11280715282D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2792   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14  9  1  0     0  0
 15  8  2  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 30  2  0     0  0
 22  4  1  0     0  0
 23 25  1  0     0  0
 24 15  1  0     0  0
 25 10  2  0     0  0
 26 11  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
  5 13  1  0     0  0
 19 20  1  0     0  0
 14 23  2  0     0  0
 24 22  2  0     0  0
 21 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.19382002601611

><pIC50 value against TTDR00716>
6.19382002601611

$$$$

          11280714592D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    2.0667   -4.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5542   -5.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0667   -4.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5542   -3.9417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0000   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0292   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -6.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0750   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.6417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
  1 11  1  1     0  0
  2 12  1  6     0  0
  4 13  1  6     0  0
 14  9  1  0     0  0
 15 14  1  0     0  0
 16  4  1  0     0  0
 17  9  2  0     0  0
 18  2  1  0     0  0
 19 11  2  0     0  0
 20 15  1  0     0  0
 21 11  1  0     0  0
 22  6  2  0     0  0
 23  7  2  0     0  0
 24 20  1  0     0  0
 25 15  2  0     0  0
 26 16  2  0     0  0
 27 16  1  0     0  0
 28 20  2  0     0  0
 29 24  1  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 32 25  1  0     0  0
 33 26  1  0     0  0
 34 32  2  0     0  0
 35 27  2  0     0  0
 36 35  1  0     0  0
  3 37  1  1     0  0
 10  5  1  0     0  0
  6  7  1  0     0  0
 13 12  1  0     0  0
 30 31  2  0     0  0
 33 36  2  0     0  0
 34 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.60205999132796

><pIC50 value against TTDR00716>
6.60205999132796

$$$$

          11280715122D 1   1.00000     0.00000     0

 41 46  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -7.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -7.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  2  2  0     0  0
  7 21  1  0     0  0
  8 28  1  0     0  0
  9  8  1  0     0  0
 10  7  1  0     0  0
 11  3  1  0     0  0
 12 14  1  0     0  0
 13  5  2  0     0  0
 14  9  1  0     0  0
  1 15  1  1     0  0
 16  6  1  0     0  0
 17 16  2  0     0  0
 18 10  1  0     0  0
 19  6  1  0     0  0
 20 33  1  0     0  0
 21 34  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 11  2  0     0  0
 25  9  2  0     0  0
 26 10  2  0     0  0
 27 39  1  0     0  0
 28 40  1  0     0  0
 29 11  1  0     0  0
 30 23  2  0     0  0
 31 22  2  0     0  0
 32  4  1  0     0  0
 33 15  1  0     0  0
 34 15  1  0     0  0
 35  5  1  0     0  0
 36 24  1  0     0  0
 37 18  1  0     0  0
 38 17  1  0     0  0
 39 37  1  0     0  0
 40 37  1  0     0  0
 41 36  1  0     0  0
  7 20  1  0     0  0
 29 19  1  0     0  0
 36 32  2  0     0  0
 17 13  1  0     0  0
  8 27  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.36653154442041

><pIC50 value against TTDR00716>
8.36653154442041

$$$$

          11280714592D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    4.4667   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -0.3625    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 15  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 19  1  0     0  0
  9 16  1  0     0  0
 10  6  2  0     0  0
 11  2  1  0     0  0
 12  7  2  0     0  0
 13 14  3  0     0  0
 14 12  1  0     0  0
 15  4  2  0     0  0
 16  3  1  0     0  0
 17  9  1  0     0  0
 18  2  1  0     0  0
 19 21  2  0     0  0
 20  7  1  0     0  0
 21 10  1  0     0  0
 22  3  2  0     0  0
 23 20  2  0     0  0
 24 10  1  0     0  0
 25 12  1  0     0  0
 26 24  1  0     0  0
 27 26  2  0     0  0
 28 23  1  0     0  0
 29  6  1  0     0  0
 30 29  2  0     0  0
 31 30  1  0     0  0
 16 32  1  6     0  0
 24 31  2  0     0  0
 19 27  1  0     0  0
  5 11  2  0     0  0
 23 18  1  0     0  0
 28 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.95860731484177

><pIC50 value against TTDR00716>
7.95860731484177

$$$$

          11280715332D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    7.6125   -6.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2542   -6.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9792   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -7.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7875   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -8.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0542   -6.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    8.8875   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -8.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -6.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6292   -8.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -8.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3500   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2667   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7250   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 15  1  0     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14 16  3  0     0  0
 15  4  2  0     0  0
 16 20  1  0     0  0
 17  5  1  0     0  0
 18  3  2  0     0  0
 19 12  2  0     0  0
 20 22  2  0     0  0
 21 17  1  0     0  0
 22 25  1  0     0  0
 23 24  2  0     0  0
 24 21  1  0     0  0
 25 21  2  0     0  0
 26  7  2  0     0  0
 27 12  1  0     0  0
 10 28  1  1     0  0
 29 26  1  0     0  0
 30 29  2  0     0  0
 31 19  1  0     0  0
 32 28  1  0     0  0
 33 32  1  0     0  0
 34 33  1  0     0  0
  2  8  1  0     0  0
  9 13  2  0     0  0
 30 19  1  0     0  0
 20 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.88605664769316

><pIC50 value against TTDR00716>
5.88605664769316

$$$$

          11280714512D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.5917    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750    0.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0667   -0.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1542    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    1.2333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375    2.5083    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4875   -2.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0167    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6333   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125    4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -3.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.3583   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792    4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250    4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417    4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 19  1  0     0  0
 11  3  1  0     0  0
 12  7  2  0     0  0
 13 15  3  0     0  0
 14 17  3  0     0  0
 15  9  1  0     0  0
 16 26  2  0     0  0
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 20  3  1  0     0  0
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 29 24  2  0     0  0
 30  7  1  0     0  0
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  2 21  1  0     0  0
 27 33  2  0     0  0
 36 34  2  0     0  0
 11 10  2  0     0  0
 18 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.82390874094432

><pIC50 value against TTDR00716>
7.82390874094432

$$$$

          11280715162D 1   1.00000     0.00000     0

 44 49  0     1  0            999 V2000
    5.2250   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -5.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167   -7.0125    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0417   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -8.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -7.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5042   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -7.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2625   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -8.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -8.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -9.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -2.6792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2917   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -7.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -9.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -8.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1292   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125  -10.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042  -10.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292  -11.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292  -10.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417  -11.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8 10  1  0     0  0
  9  3  2  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
  6 14  1  1     0  0
 15 20  1  0     0  0
 16 21  1  0     0  0
 17  2  2  0     0  0
 18  9  1  0     0  0
 19  8  2  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22  9  1  0     0  0
 23  8  1  0     0  0
 24 13  1  0     0  0
 25 27  1  0     0  0
 26 14  1  0     0  0
 27 11  2  0     0  0
 28 33  2  0     0  0
 29 23  1  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 29  1  0     0  0
 36 28  1  0     0  0
 37 12  1  0     0  0
 38 13  2  0     0  0
 39 35  2  0     0  0
 40 35  1  0     0  0
 41 38  1  0     0  0
 42 40  2  0     0  0
 43 39  1  0     0  0
 44 42  1  0     0  0
 15  5  1  0     0  0
 22 24  1  0     0  0
 41 37  2  0     0  0
 25 18  2  0     0  0
 28 34  1  0     0  0
 43 44  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.92081875395237

><pIC50 value against TTDR00716>
5.92081875395237

$$$$

          11280715012D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    3.6542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5625    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7375    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500    2.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625   -1.9042    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8125    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.5208    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3167   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2500    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9042    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.0792    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7250    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    3.2833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 15  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  4  2  0     0  0
 11 17  1  0     0  0
 12  1  2  0     0  0
 13  6  1  0     0  0
 14  5  2  0     0  0
 15 11  1  0     0  0
 16 13  2  0     0  0
 17 16  1  0     0  0
 18  5  1  0     0  0
 19 11  1  0     0  0
  8 20  1  6     0  0
 21 26  1  0     0  0
 22 19  1  0     0  0
 23 22  1  0     0  0
 24  6  2  0     0  0
 25 24  1  0     0  0
 26 20  1  0     0  0
 27 25  2  0     0  0
 28 21  1  0     0  0
 29 23  1  0     0  0
 30 23  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 31  2  0     0  0
 27 16  1  0     0  0
  9  7  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.52287874528034

><pIC50 value against TTDR00716>
6.52287874528034

$$$$

          11280715082D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    5.0292   -1.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8917   -2.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1917   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -3.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -1.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2917   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.7292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5292   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 19  1  0     0  0
  6  3  1  0     0  0
  7  3  1  0     0  0
  8 18  1  0     0  0
  9 10  1  0     0  0
 10 24  1  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  2  1  0     0  0
 14  4  1  0     0  0
 15  9  2  0     0  0
 16 17  3  0     0  0
 17 15  1  0     0  0
 18  5  2  0     0  0
 19 11  1  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22  6  1  0     0  0
 23  2  2  0     0  0
 24 22  2  0     0  0
 25  9  1  0     0  0
 26  7  1  0     0  0
 27 25  2  0     0  0
 28 15  1  0     0  0
 29 26  2  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
 32  6  2  0     0  0
 33  7  2  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
 36 34  2  0     0  0
 37 35  2  0     0  0
 13 21  1  0     0  0
 37 29  1  0     0  0
 24 36  1  0     0  0
  8 14  2  0     0  0
 27 20  1  0     0  0
 30 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.60205999132796

><pIC50 value against TTDR00716>
8.60205999132796

$$$$

          11280714452D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    5.4750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1500   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2917   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -3.9125    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5875    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -4.7417    0.0000 O   0  5  0  0  0  0           0  0  0
    7.7917   -3.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7750   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    0.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -5.1667    0.0000 S   0  0  0  0  0  0           0  0  0
    8.4167   -5.4292    0.0000 Li  0  3  0  0  0  0           0  0  0
    2.8167    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10 33  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 23  2  0     0  0
 23 26  1  0     0  0
 24 15  1  0     0  0
 25 24  2  0     0  0
 26 30  2  0     0  0
 11 27  1  6     0  0
 28 35  1  0     0  0
 29 20  2  0     0  0
 30 21  1  0     0  0
 31 36  1  0     0  0
 33 28  1  0     0  0
 34  7  2  0     0  0
 35 24  1  0     0  0
 36 27  1  0     0  0
 37 19  1  0     0  0
 38 19  2  0     0  0
 39 31  1  0     0  0
 40 34  1  0     0  0
 41 40  2  0     0  0
 13 25  1  0     0  0
 41 38  1  0     0  0
  4  8  2  0     0  0
 29 26  1  0     0  0
M  CHG  2  17  -1  32   1
M  END

><pIC50 value against TTDC00065>
8.92081875395237

><pIC50 value against TTDR00716>
8.92081875395237

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   11.5125    1.3583    0.0000 C   0  0  1  0  0  0           0  0  0
   12.1042    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792    0.7583    0.0000 N   0  0  3  0  0  0           0  0  0
   13.3917   -1.1042    0.0000 N   0  3  0  0  0  0           0  0  0
   11.4167   -0.4417    0.0000 N   0  0  3  0  0  0           0  0  0
   11.4125   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3125    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6042    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042    1.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9500   -1.5750    0.0000 O   0  5  0  0  0  0           0  0  0
   11.8792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9875    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9500    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0167    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8292   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9375   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8542    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0792    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5167    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3125    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2292    2.0833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.8542   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4000   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0125    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5750    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  1     0  0
  4 20  1  0     0  0
  5 16  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 17  1  0     0  0
 17  3  1  0     0  0
 18  8  1  0     0  0
 19  6  2  0     0  0
 20 22  2  0     0  0
 21  8  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 25  1  0     0  0
 25  9  2  0     0  0
 26 28  1  0     0  0
 27 24  1  0     0  0
 28 30  2  0     0  0
 29 10  2  0     0  0
 30 22  1  0     0  0
 31 13  1  0     0  0
 32 31  2  0     0  0
 23 21  1  0     0  0
  5 14  1  0     0  0
 29 32  1  0     0  0
 18 24  2  0     0  0
 26  4  2  0     0  0
M  CHG  2   4   1  11  -1
M  END

><pIC50 value against TTDC00065>
5.15490195998574

><pIC50 value against TTDR00716>
5.15490195998574

$$$$

          11280715262D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    1.4542   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -2.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3792   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9667   -4.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.0333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.3333   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 13  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12 17  1  0     0  0
 13 18  1  0     0  0
 14  7  1  0     0  0
 15  3  2  0     0  0
 16 20  2  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23  9  2  0     0  0
 24 22  1  0     0  0
 25 10  2  0     0  0
 26 16  1  0     0  0
 27 11  1  0     0  0
 28 20  1  0     0  0
 29 27  2  0     0  0
 30 31  1  0     0  0
 31 28  2  0     0  0
  5 12  1  0     0  0
 21 19  1  0     0  0
 25 29  1  0     0  0
 14 22  2  0     0  0
 30 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.69897000433602

><pIC50 value against TTDR00716>
5.69897000433602

$$$$

          11280715282D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14  9  1  0     0  0
 15  8  2  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 28  2  0     0  0
 22  4  1  0     0  0
 23 24  1  0     0  0
 24 10  2  0     0  0
 25 15  1  0     0  0
 26 11  1  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
 29 32  2  0     0  0
 30 25  1  0     0  0
 31 26  2  0     0  0
 32 31  1  0     0  0
  5 13  1  0     0  0
 19 20  1  0     0  0
 14 23  2  0     0  0
 25 22  2  0     0  0
 29 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.25963731050576

><pIC50 value against TTDR00716>
6.25963731050576

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    4.2917   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2000   -3.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8625   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5542   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.3792    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.0125   -1.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2000   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.0625    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
  1  5  1  0     0  0
  6 14  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13  5  1  0     0  0
 14 15  1  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 30  1  0     0  0
 22  3  2  0     0  0
 23 16  2  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 11  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 31  1  0     0  0
 30 32  2  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
  6 12  1  0     0  0
 19 20  1  0     0  0
 17 24  2  0     0  0
 22 23  1  0     0  0
 21 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.92081875395237

><pIC50 value against TTDR00716>
7.92081875395237

$$$$

          11280715102D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    6.4375   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -4.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6417   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -6.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -5.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5417   -4.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8625   -7.4667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6417   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.9667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9167   -6.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0417   -6.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1750   -7.9917    0.0000 O   0  5  0  0  0  0           0  0  0
    4.4542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.8542   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7 23  1  0     0  0
  8 24  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12 10  3  0     0  0
 13  1  2  0     0  0
 14  9  2  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19 14  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 25  2  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 13  1  0     0  0
 28 15  2  0     0  0
 29 31  1  0     0  0
 30 26  1  0     0  0
 31 34  2  0     0  0
 32 14  1  0     0  0
 33 17  2  0     0  0
 34 25  1  0     0  0
 35 33  1  0     0  0
  7 22  1  0     0  0
 29  8  2  0     0  0
 19 11  1  0     0  0
 35 32  2  0     0  0
 16 26  2  0     0  0
M  CHG  2   8   1  18  -1
M  END

><pIC50 value against TTDC00065>
6.85387196432176

><pIC50 value against TTDR00716>
6.85387196432176

$$$$

          11280715172D 1   1.00000     0.00000     0

 50 54  0     1  0            999 V2000
    4.8542   -4.9875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1375   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -4.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9917   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -7.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7042   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -7.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -5.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792   -5.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9917   -4.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6875   -8.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4375   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -9.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -4.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7125   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -9.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -9.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5667   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2792   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125  -10.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -9.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2792   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292  -10.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9917   -5.8000    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  6  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  8  1  0     0  0
  3  8  1  6     0  0
  9 14  1  0     0  0
 10  5  2  0     0  0
 11  1  1  0     0  0
 12 11  1  0     0  0
 13  1  1  0     0  0
 14  7  2  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  4  1  0     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 22  1  0     0  0
 21 13  1  0     0  0
 22 28  2  0     0  0
 23 17  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27 25  2  0     0  0
 28 26  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 31 34  1  0     0  0
 32 35  1  0     0  0
 33 19  1  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
 36 30  2  0     0  0
 37 30  1  0     0  0
 38 29  2  0     0  0
 39 29  1  0     0  0
 40 31  2  0     0  0
 41 31  1  0     0  0
 42 41  2  0     0  0
 43 39  2  0     0  0
 44 38  1  0     0  0
 45 36  1  0     0  0
 46 37  2  0     0  0
 47 40  1  0     0  0
 48 46  1  0     0  0
 49 43  1  0     0  0
 50 42  1  0     0  0
 22 27  1  0     0  0
  9 10  1  0     0  0
 49 44  2  0     0  0
 45 48  2  0     0  0
 47 50  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.58502665202918

><pIC50 value against TTDR00716>
6.58502665202918

$$$$

          11280714592D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
    4.3375   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3375   -2.8667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8250   -2.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8250   -3.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2667   -3.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3000   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8125   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0667   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.2667    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  2  1  0     0  0
  1 11  1  1     0  0
 12 13  1  0     0  0
  4 13  1  6     0  0
 14  9  1  0     0  0
 15 14  1  0     0  0
 16  3  1  0     0  0
 17  9  2  0     0  0
 18 11  2  0     0  0
 19 15  1  0     0  0
 20 11  1  0     0  0
 21  6  2  0     0  0
 22  8  2  0     0  0
 23 19  1  0     0  0
 24 15  2  0     0  0
 25 16  1  0     0  0
 26 16  2  0     0  0
 27 19  2  0     0  0
 28 23  1  0     0  0
 29 30  2  0     0  0
 30 22  1  0     0  0
 31 24  1  0     0  0
 32 26  1  0     0  0
 33 31  2  0     0  0
 34 25  2  0     0  0
 35 32  2  0     0  0
  2 36  1  1     0  0
 10  5  1  0     0  0
  3 12  1  6     0  0
  3  6  1  0     0  0
 29 21  1  0     0  0
 35 34  1  0     0  0
 33 27  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.85387196432176

><pIC50 value against TTDR00716>
6.85387196432176

$$$$

          11280715362D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0375   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    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  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  2  2  0     0  0
 11  5  1  0     0  0
 12  6  2  0     0  0
 13 23  2  0     0  0
 14  9  2  0     0  0
 15 14  1  0     0  0
 16  6  1  0     0  0
  7 17  1  1     0  0
 18 25  1  0     0  0
 19 14  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22  5  2  0     0  0
 23 21  1  0     0  0
 24 31  2  0     0  0
 25 17  1  0     0  0
 26 11  1  0     0  0
 27 11  2  0     0  0
 28 18  1  0     0  0
 29 21  2  0     0  0
 30 22  1  0     0  0
 31 29  1  0     0  0
 32 30  2  0     0  0
  8 15  2  0     0  0
 27 32  1  0     0  0
 24 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.67778070526608

><pIC50 value against TTDR00716>
8.67778070526608

$$$$

          11280715352D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -2.5500    0.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0292    1.9208    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8458    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6125    1.9083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6208   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4333    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    1.9333    0.0000 F   0  0  0  0  0  0           0  0  0
  2 23  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 21  2  0     0  0
  6 11  2  0     0  0
  7 14  1  0     0  0
  8 22  2  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 26  2  0     0  0
 13 15  3  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16  3  2  0     0  0
 17  7  1  0     0  0
 18  1  1  0     0  0
 19  9  1  0     0  0
 20 28  2  0     0  0
 21 19  1  0     0  0
 22 25  1  0     0  0
 23 27  1  0     0  0
 24  4  2  0     0  0
 25 18  1  0     0  0
 26 30  1  0     0  0
 27  7  1  0     0  0
 28 29  1  0     0  0
 29 19  2  0     0  0
 30 25  2  0     0  0
 31 20  1  0     0  0
  6 16  1  0     0  0
 12  8  1  0     0  0
  2  4  1  0     0  0
  5 10  1  0     0  0
  5 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715022D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    6.9167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -5.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2000   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4792   -5.0417    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1875   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -4.6292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0500   -5.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6917   -2.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3375   -6.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7667   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -5.8500    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3417   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2000   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2875   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0500   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -6.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -5.4542    0.0000 H   0  0  0  0  0  0           0  0  0
    4.2125   -6.6042    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4 10  1  0     0  0
  5  2  1  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10 14  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13 11  1  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16 15  2  0     0  0
 17 23  1  0     0  0
 18  4  1  0     0  0
 19 22  1  0     0  0
 17 20  1  1     0  0
 21 20  1  0     0  0
 22  8  1  0     0  0
 23 18  1  0     0  0
 24 21  2  0     0  0
 25  7  1  0     0  0
 26 12  1  0     0  0
 27 16  1  0     0  0
  4 28  1  1     0  0
  8 29  1  6     0  0
 13 30  1  0     0  0
 13 31  1  0     0  0
 32 21  1  0     0  0
 33 25  1  0     0  0
 34 26  1  0     0  0
 10 35  1  6     0  0
 11 36  1  6     0  0
 12  9  1  0     0  0
 16  6  1  0     0  0
 10  8  1  0     0  0
 11 19  1  0     0  0
 13 17  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.15490195998574

><pIC50 value against TTDR00716>
5.15490195998574

$$$$

          11280715042D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    4.7125    0.3833    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0667    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    0.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9250   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6625   -1.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6500   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9667    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -6.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0042    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -0.7292    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.2417    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -3.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5292    1.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6125   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750    1.4875    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8 23  1  0     0  0
  9 20  1  0     0  0
 10  9  1  0     0  0
 11  3  2  0     0  0
 12  6  1  0     0  0
  1 13  1  1     0  0
 14  7  2  0     0  0
 15 14  1  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19 28  1  0     0  0
 20 29  1  0     0  0
 21 11  1  0     0  0
 22 10  2  0     0  0
 23 35  1  0     0  0
 24 34  1  0     0  0
 25 11  1  0     0  0
 26  5  1  0     0  0
 27  4  2  0     0  0
 28 13  1  0     0  0
 29 13  1  0     0  0
 30  6  1  0     0  0
 31 21  2  0     0  0
 32 16  1  0     0  0
 33 15  1  0     0  0
 34 32  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
  9 19  1  0     0  0
 25 17  1  0     0  0
 27 31  1  0     0  0
 15 12  2  0     0  0
 24  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.42250820016277

><pIC50 value against TTDR00716>
6.42250820016277

$$$$

          11280714592D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    4.6042   -2.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1042   -0.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -2.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1417   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  9  2  0     0  0
  5 18  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8 19  1  0     0  0
  9  1  1  0     0  0
 10 23  1  0     0  0
 11 26  1  0     0  0
 12 13  3  0     0  0
 13 10  1  0     0  0
 14  3  2  0     0  0
 15 25  1  0     0  0
 16  1  1  0     0  0
 17  6  1  0     0  0
 18 20  2  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 11  2  0     0  0
 22 24  1  0     0  0
 23 28  2  0     0  0
 24 27  2  0     0  0
 25  3  1  0     0  0
 26 15  1  0     0  0
 27 17  1  0     0  0
 28 20  1  0     0  0
 29  7  1  0     0  0
 30 29  2  0     0  0
 31 22  2  0     0  0
 14  4  1  0     0  0
 10  5  2  0     0  0
  8  7  2  0     0  0
 22  8  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.36653154442041

><pIC50 value against TTDR00716>
8.36653154442041

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    7.8417    0.9333    0.0000 C   0  0  2  0  0  0           0  0  0
    8.4292    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125    0.3333    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7250   -1.5292    0.0000 N   0  3  0  0  0  0           0  0  0
    7.7417   -0.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7417   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    0.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2792   -2.0000    0.0000 O   0  5  0  0  0  0           0  0  0
    8.2125   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8500    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542    1.6583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.1792   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  6     0  0
  4 20  1  0     0  0
  5 16  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 17  1  0     0  0
 17  3  1  0     0  0
 18  8  1  0     0  0
 19  6  2  0     0  0
 20 22  2  0     0  0
 21  8  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 25  1  0     0  0
 25  9  2  0     0  0
 26 28  1  0     0  0
 27 24  1  0     0  0
 28 30  2  0     0  0
 29 10  2  0     0  0
 30 22  1  0     0  0
 31 13  1  0     0  0
 32 31  2  0     0  0
 23 21  1  0     0  0
  5 14  1  0     0  0
 29 32  1  0     0  0
 18 24  2  0     0  0
 26  4  2  0     0  0
M  CHG  2   4   1  11  -1
M  END

><pIC50 value against TTDC00065>
5.63827216398241

><pIC50 value against TTDR00716>
5.63827216398241

$$$$

          11280715152D 1   1.00000     0.00000     0

 27 26  0     1  0            999 V2000
   10.1000   -3.2750    0.0000 P   0  0  3  0  0  0           0  0  0
    8.6750   -3.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3875   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2500   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125   -3.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0917   -4.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6875   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  6     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8 18  1  0     0  0
  9  4  2  0     0  0
 10  8  2  0     0  0
 11  6  2  0     0  0
 12 15  2  0     0  0
 13 14  2  0     0  0
 14 21  1  0     0  0
 15 20  1  0     0  0
 16  1  1  0     0  0
 17  1  1  0     0  0
 18  6  1  0     0  0
 19  4  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 10  1  0     0  0
 23 12  1  0     0  0
 24 10  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.76955107862173

><pIC50 value against TTDR00716>
5.76955107862173

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
    0.2625   -6.8917    0.0000 N   0  3  0  0  0  0           0  0  0
    9.5417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2625   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9750   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6917   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9750   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4583   -6.4792    0.0000 O   0  5  0  0  0  0           0  0  0
    8.1167   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -7.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6917   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.6542    0.0000 S   0  0  0  0  0  0           0  0  0
    9.5500   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4042   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9750   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -7.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  3 16  1  0     0  0
  4  2  1  0     0  0
  5 10  1  0     0  0
  6 11  1  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 32  1  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  7  2  0     0  0
 15  1  2  0     0  0
 16  8  1  0     0  0
 17  3  1  0     0  0
 18  2  2  0     0  0
 19  6  2  0     0  0
 20 10  2  0     0  0
 21  9  1  0     0  0
 22  9  2  0     0  0
 23 35  1  0     0  0
 24 14  1  0     0  0
  8 25  1  6     0  0
 26  6  1  0     0  0
 11 27  1  6     0  0
 28 21  2  0     0  0
 29 22  1  0     0  0
 30 29  2  0     0  0
 31 37  1  0     0  0
 32 23  1  0     0  0
 33  7  1  0     0  0
 34 33  2  0     0  0
 35 30  1  0     0  0
 36 14  1  0     0  0
 37 27  1  0     0  0
 38 34  1  0     0  0
 39 24  1  0     0  0
 40 25  1  0     0  0
 41 31  1  0     0  0
 42 25  1  0     0  0
 43 40  1  0     0  0
 44 36  2  0     0  0
 45 44  1  0     0  0
 30 28  1  0     0  0
 38 24  2  0     0  0
 45 39  2  0     0  0
M  CHG  2   1   1  12  -1
M  END

><pIC50 value against TTDC00065>
8.20760831050175

><pIC50 value against TTDR00716>
8.20760831050175

$$$$

          11280715352D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    5.7625   -2.5125    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6250    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8750    0.0208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7292    1.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -0.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3417   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167    1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6375   -5.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5417    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 13  1  0     0  0
  6  9  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 20  1  0     0  0
 10  4  1  0     0  0
 11 18  3  0     0  0
 12 17  3  0     0  0
 13  2  2  0     0  0
 14  7  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 23  1  0     0  0
 18 28  1  0     0  0
 19  6  1  0     0  0
 20 14  1  0     0  0
 21  7  2  0     0  0
 22 14  2  0     0  0
 23 21  1  0     0  0
 24  8  2  0     0  0
 25  8  1  0     0  0
 26 19  1  0     0  0
 27 19  2  0     0  0
 28 31  2  0     0  0
 29 23  2  0     0  0
 30 26  2  0     0  0
 31 27  1  0     0  0
 32 25  2  0     0  0
 33 24  1  0     0  0
 34 32  1  0     0  0
 35  4  1  0     0  0
 36 34  1  0     0  0
 33 34  2  0     0  0
 22 29  1  0     0  0
 30 28  1  0     0  0
  5 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.88605664769316

><pIC50 value against TTDR00716>
7.88605664769316

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
    0.2542   -5.3667    0.0000 N   0  3  0  0  0  0           0  0  0
    9.5417   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -5.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9750   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -5.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9750   -5.3750    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6917   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -5.7875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2625   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.5417    0.0000 O   0  5  0  0  0  0           0  0  0
   10.9750   -5.7875    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1167   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4042   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -6.6125    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6917   -4.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -6.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292   -5.7875    0.0000 S   0  0  0  0  0  0           0  0  0
    9.5500   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.6125    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4042   -5.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9750   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -7.8500    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5417   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -7.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10 29  1  0     0  0
 11  1  1  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14  8  2  0     0  0
 15  1  2  0     0  0
 16  9  1  0     0  0
 17  3  1  0     0  0
 18  4  1  0     0  0
 19  2  2  0     0  0
 20  7  2  0     0  0
 21 10  2  0     0  0
 22 32  1  0     0  0
 23 14  1  0     0  0
  9 24  1  6     0  0
 25  7  1  0     0  0
 12 26  1  6     0  0
 27 18  2  0     0  0
 28 36  1  0     0  0
 29 22  1  0     0  0
 30  8  1  0     0  0
 31  4  2  0     0  0
 32 27  1  0     0  0
 33 30  2  0     0  0
 34 31  1  0     0  0
 35 14  1  0     0  0
 36 26  1  0     0  0
 37 33  1  0     0  0
 38 34  2  0     0  0
 39 23  1  0     0  0
 40 24  1  0     0  0
 41 28  1  0     0  0
 42 24  1  0     0  0
 43 40  1  0     0  0
 44 35  2  0     0  0
 45 44  1  0     0  0
 27 38  1  0     0  0
 37 23  2  0     0  0
 45 39  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDC00065>
7.63827216398241

><pIC50 value against TTDR00716>
7.63827216398241

$$$$

          11280715392D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -0.7833    0.5708    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.8875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6833   -0.0167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5000   -1.2000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4000   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5208    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1917   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1750   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    1.5583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.3208    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 23  1  0     0  0
  1  5  1  0     0  0
  6 17  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18  5  1  0     0  0
 19  2  2  0     0  0
 20  9  1  0     0  0
 21  7  2  0     0  0
 22 31  1  0     0  0
 23 32  1  0     0  0
 24  9  1  0     0  0
 25 13  1  0     0  0
 26 10  1  0     0  0
 27 28  1  0     0  0
 28 11  2  0     0  0
 29 14  1  0     0  0
 30 26  1  0     0  0
 31 29  1  0     0  0
 32 29  1  0     0  0
 33 27  1  0     0  0
 34 12  2  0     0  0
 35 13  1  0     0  0
 36 35  2  0     0  0
 25 24  1  0     0  0
  6 15  1  0     0  0
 36 34  1  0     0  0
 27 20  2  0     0  0
  4 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.60205999132796

><pIC50 value against TTDR00716>
5.60205999132796

$$$$

          11280715002D 1   1.00000     0.00000     0

 45 48  0     1  0            999 V2000
    7.8792   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0292   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    0.2750    0.0000 S   0  0  0  0  0  0           0  0  0
    9.3125   -1.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8500   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7417   -1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -0.4792    0.0000 C   0  0  1  0  0  0           0  0  0
   10.0292   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9292   -1.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000   -1.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.8875   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -5.5875    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0167    0.6083    0.0000 S   0  0  0  0  0  0           0  0  0
   10.0167   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542   -1.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1042   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
 15  7  1  1     0  0
  8  4  1  0     0  0
  9 20  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
 14  2  2  0     0  0
 15 18  1  0     0  0
 16  5  2  0     0  0
 17 25  2  0     0  0
 18 20  1  0     0  0
 19 23  1  0     0  0
 20 27  1  1     0  0
 21 11  1  0     0  0
 22 11  2  0     0  0
 23 13  1  0     0  0
 24  9  1  0     0  0
 25  6  1  0     0  0
 26 35  2  0     0  0
 27 19  1  0     0  0
  8 28  1  1     0  0
 29 30  1  0     0  0
 30 21  1  0     0  0
 31 23  2  0     0  0
 32 26  1  0     0  0
 33 41  1  0     0  0
 34 36  2  0     0  0
 35 37  1  0     0  0
 36 29  1  0     0  0
 37 29  2  0     0  0
 38  6  2  0     0  0
 39 10  1  0     0  0
 40 43  2  0     0  0
 41 28  1  0     0  0
 42 33  1  0     0  0
 43 38  1  0     0  0
 44 39  1  0     0  0
 45 39  1  0     0  0
 22 31  1  0     0  0
 26 34  1  0     0  0
 24 15  1  0     0  0
 40 17  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715082D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    5.9417   -5.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6542   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.2417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0542   -4.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.4542   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9667   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6542   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -5.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8792   -3.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6792   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -3.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -3.1292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8292   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -2.6667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1917   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  8  2  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  7  1  0     0  0
 16 14  2  0     0  0
  5 17  1  1     0  0
 18 15  1  0     0  0
 19  8  1  0     0  0
  9 20  1  6     0  0
 21 18  1  0     0  0
 22 25  1  0     0  0
  4 23  1  1     0  0
 24 26  1  0     0  0
 18 25  1  6     0  0
 26 20  1  0     0  0
 27 24  1  0     0  0
 28 17  1  0     0  0
 29 17  1  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.56863623584101

><pIC50 value against TTDR00716>
6.56863623584101

$$$$

          11280715492D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    7.5642    0.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7513   -0.7469    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5425   -0.9846    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1629    0.6219    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1460   -0.4164    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9539    0.3856    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4643    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9076   -0.7698    0.0000 C   0  0  3  0  0  0           0  0  0
   10.2921    1.0600    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8155    0.4145    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6438   -0.3954    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2623   -0.9488    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0485   -0.6902    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2195    0.1256    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5990    0.6738    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9076   -1.5933    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2035   -2.0104    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2100   -2.8320    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9338   -3.2339    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6428   -2.8100    0.0000 C   0  0  3  0  0  0           0  0  0
   10.6306   -1.9889    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9338   -4.0574    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6497   -4.4722    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7776    0.2974    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.0002    0.3865    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.3533   -3.2218    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3533   -4.0432    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0734   -2.8069    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7853   -3.2172    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4972   -2.8045    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2042   -3.2200    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9187   -2.8105    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9209   -1.9857    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2035   -1.5729    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4935   -1.9860    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2244   -4.4703    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4759   -4.1445    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9288   -4.7565    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3419   -5.4659    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1441   -5.2923    0.0000 C   0  0  0  0  0  0           0  0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 36 37  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.76955107862173

><pIC50 value against TTDR00716>
7.76955107862173

$$$$

          11280715322D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    5.4042   -4.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1875   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8042   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -3.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2375   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -3.0500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1625   -4.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -5.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2000   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0375   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12 10  2  0     0  0
 13  5  2  0     0  0
 14  1  1  0     0  0
 15 14  1  0     0  0
 16  2  2  0     0  0
 17  8  2  0     0  0
  9 18  1  1     0  0
 19  4  2  0     0  0
 20  8  1  0     0  0
 21 19  1  0     0  0
 22 24  1  0     0  0
 23 21  2  0     0  0
 24 18  1  0     0  0
 25 17  1  0     0  0
 26 22  1  0     0  0
 27 20  2  0     0  0
 28 27  1  0     0  0
  9  3  1  0     0  0
 17 23  1  0     0  0
 28 25  2  0     0  0
  6 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.88605664769316

><pIC50 value against TTDR00716>
5.88605664769316

$$$$

          11280714502D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    4.7750   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -4.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2042   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5000   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -3.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3000   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -3.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7 20  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11 15  1  0     0  0
 12  6  2  0     0  0
 13  3  2  0     0  0
 14  1  2  0     0  0
 15  7  2  0     0  0
 16  2  2  0     0  0
 17  9  2  0     0  0
  8 18  1  1     0  0
 19 21  1  0     0  0
 20 19  1  0     0  0
 21 14  1  0     0  0
 22 10  2  0     0  0
 23 21  2  0     0  0
 24  9  1  0     0  0
 25  4  2  0     0  0
 26 10  1  0     0  0
 27 25  1  0     0  0
 28 18  1  0     0  0
 29 27  2  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32 28  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
 13 23  1  0     0  0
 29 22  1  0     0  0
 30 34  2  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.42021640338319

><pIC50 value against TTDR00716>
5.26760624017703

$$$$

          11280715162D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    2.1667   -3.3750    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8875   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6917    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2250    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    0.3958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7917    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6 17  1  0     0  0
  7  4  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20  1  1  0     0  0
 21 22  1  0     0  0
 22 10  2  0     0  0
 23 21  1  0     0  0
 24 11  1  0     0  0
 25 12  2  0     0  0
 26 25  1  0     0  0
 16  6  1  0     0  0
 18 19  1  0     0  0
 26 24  2  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.72124639904717

><pIC50 value against TTDR00716>
5.72124639904717

$$$$

          11280715282D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    7.7000    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4375    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -1.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1417   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -0.5750    0.0000 C   0  0  2  0  0  0           0  0  0
    6.4917   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0083   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4000   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5250   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917    1.5833    0.0000 S   0  0  0  0  0  0           0  0  0
    8.9125    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    0.0958    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  2  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7 20  1  0     0  0
  8  3  2  0     0  0
  9  7  2  0     0  0
 10 11  1  0     0  0
 11  6  1  0     0  0
 12  2  1  0     0  0
 13  4  1  0     0  0
 14  1  2  0     0  0
 15 24  2  0     0  0
 16  4  1  0     0  0
 17 10  2  0     0  0
 18 21  1  0     0  0
 19  5  1  0     0  0
 20 18  1  0     0  0
 21 25  1  0     0  0
 22 15  1  0     0  0
 23 29  2  0     0  0
 24 30  1  0     0  0
 25 12  2  0     0  0
 26 10  1  0     0  0
 27 19  1  0     0  0
 11 28  1  1     0  0
 29 27  1  0     0  0
 30 27  2  0     0  0
 31 32  1  0     0  0
 32 28  1  0     0  0
 33 16  1  0     0  0
 34 16  2  0     0  0
 35 22  2  0     0  0
 36 22  1  0     0  0
 37 31  1  0     0  0
 38 33  2  0     0  0
 39 35  1  0     0  0
 40 36  2  0     0  0
 41 34  1  0     0  0
 42 41  2  0     0  0
 43 40  1  0     0  0
 13 21  2  0     0  0
 42 38  1  0     0  0
  8  5  1  0     0  0
 23 15  1  0     0  0
 39 43  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.22184874961636

><pIC50 value against TTDR00716>
5.22184874961636

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    1.7792   -0.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3292   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6000   -2.7417    0.0000 N   0  3  0  0  0  0           0  0  0
    1.6917   -2.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1542   -3.2125    0.0000 O   0  5  0  0  0  0           0  0  0
    2.1292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    0.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0542   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 22  1  0     0  0
  5 18  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  8  1  0     0  0
 10 12  1  0     0  0
 11  2  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16 17  1  0     0  0
 17  3  1  0     0  0
 18 19  1  0     0  0
 19  3  1  0     0  0
 20  8  1  0     0  0
 21  6  2  0     0  0
 22 23  2  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 11  2  0     0  0
 26 28  1  0     0  0
 27 24  1  0     0  0
 28 30  2  0     0  0
 29 13  2  0     0  0
 30 23  1  0     0  0
 31 12  1  0     0  0
 32 29  1  0     0  0
 10  9  2  0     0  0
  5 16  1  0     0  0
 32 31  2  0     0  0
 20 24  2  0     0  0
 26  4  2  0     0  0
M  CHG  2   4   1  14  -1
M  END

><pIC50 value against TTDC00065>
5.34678748622466

><pIC50 value against TTDR00716>
5.34678748622466

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    3.9417    0.7208    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4542    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    0.1375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5125   -1.1542    0.0000 N   0  3  0  0  0  0           0  0  0
    4.3500   -1.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4917   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    0.4958    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0917   -1.3292    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0625   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    1.7083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.8042   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 20  1  0     0  0
  5 15  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14  3  1  0     0  0
 15 16  1  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18  8  1  0     0  0
 19  6  2  0     0  0
 20 22  2  0     0  0
 21  8  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 25  1  0     0  0
 25  9  2  0     0  0
 26 28  1  0     0  0
 27 24  1  0     0  0
 28 30  2  0     0  0
 29 10  2  0     0  0
 30 22  1  0     0  0
 31 13  1  0     0  0
 32 31  2  0     0  0
 23 21  1  0     0  0
  5 17  1  0     0  0
 29 32  1  0     0  0
 18 24  2  0     0  0
 26  4  2  0     0  0
M  CHG  2   4   1  11  -1
M  END

><pIC50 value against TTDC00065>
5.93181413825384

><pIC50 value against TTDR00716>
5.93181413825384

$$$$

          11280715072D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    6.6500   -4.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.1375    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1667   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -7.8375    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6500   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -4.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6875   -6.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.6375    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6917   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -4.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1292   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -8.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -7.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -6.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -7.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7250   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0500   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -6.0292    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1750   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -3.0292    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  1  0     0  0
  5 21  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  3  9  1  1     0  0
 10  7  1  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
  7 15  1  1     0  0
 16  2  2  0     0  0
 13 17  1  1     0  0
 18  5  2  0     0  0
 19  5  2  0     0  0
 20  4  2  0     0  0
 21 17  1  0     0  0
 22 11  2  0     0  0
 23 10  1  0     0  0
 24 23  1  0     0  0
 25 11  1  0     0  0
 26 24  1  0     0  0
 27  5  1  0     0  0
 28 31  1  0     0  0
 29 12  2  0     0  0
 30 14  2  0     0  0
 24 31  1  6     0  0
 32 15  1  0     0  0
 33 15  1  0     0  0
 34 15  1  0     0  0
 35 36  2  0     0  0
 36 29  1  0     0  0
  9 14  1  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.33724216831843

><pIC50 value against TTDR00716>
9.33724216831843

$$$$

          11280715082D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    6.4750   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6167   -1.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5667   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8750   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -1.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3625   -5.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9667   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 15  1  0     0  0
  7 11  2  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10 19  1  0     0  0
 11  1  1  0     0  0
 12 25  1  0     0  0
 13 10  1  0     0  0
 14 16  3  0     0  0
 15  9  2  0     0  0
 16 12  1  0     0  0
 17  4  2  0     0  0
 18  2  1  0     0  0
 19  4  1  0     0  0
 20 21  1  0     0  0
 21 13  1  0     0  0
 22  3  2  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25 24  2  0     0  0
 26 27  1  0     0  0
 27 23  2  0     0  0
 28  5  1  0     0  0
 29 30  2  0     0  0
 30 23  1  0     0  0
 31 29  1  0     0  0
 17  7  1  0     0  0
 12  6  2  0     0  0
 20  2  1  0     0  0
 26 18  1  0     0  0
 31 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.72124639904717

><pIC50 value against TTDR00716>
8.72124639904717

$$$$

          11280715432D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.8042    0.5833    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3458   -0.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0917    0.9958    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3750    0.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0625   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3625   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208    1.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792    0.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9 18  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14 19  3  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  1  1  0     0  0
 18  5  2  0     0  0
 19 22  1  0     0  0
 20  6  2  0     0  0
 21  7  2  0     0  0
 22 21  1  0     0  0
 23 22  2  0     0  0
 24  3  1  0     0  0
 25  8  1  0     0  0
 26 17  1  0     0  0
 27 17  2  0     0  0
 28 26  2  0     0  0
 29 27  1  0     0  0
 30 29  2  0     0  0
 30 28  1  0     0  0
  2  6  1  0     0  0
 23 20  1  0     0  0
  9 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.45593195564972

><pIC50 value against TTDR00716>
8.45593195564972

$$$$

          11280715122D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
   -0.3708    2.2083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3708    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    2.6208    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8000    1.3833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5208    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875    0.9708    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.0875    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    2.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333    1.3833    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2000    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    2.2083    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3417    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5208    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2000    3.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0875    0.1458    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.9458    0.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9167    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8000    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9458    2.6208    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2000    0.1458    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.2333    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958    3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000    4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  4  1  0     0  0
  3  6  1  1     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12 15  1  0     0  0
 13  8  1  0     0  0
 14 13  2  0     0  0
 15  9  1  0     0  0
 16  2  2  0     0  0
 17  5  2  0     0  0
 18  6  2  0     0  0
 19 12  2  0     0  0
  7 20  1  6     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23  4  1  0     0  0
 15 24  1  6     0  0
 25 27  1  0     0  0
 26 30  1  0     0  0
 11 27  1  1     0  0
 28 14  1  0     0  0
 29 13  1  0     0  0
 30 24  1  0     0  0
 31 26  1  0     0  0
 32 20  1  0     0  0
 33 20  1  0     0  0
 34 29  2  0     0  0
 35 34  1  0     0  0
 10 14  1  0     0  0
 35 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.30102999566398

><pIC50 value against TTDR00716>
8.30102999566398

$$$$

          11280715162D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    0.2667   -0.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8542   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2417   -0.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9042   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 11  3  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11 18  1  0     0  0
  9 12  1  6     0  0
 13  6  1  0     0  0
 14  3  1  0     0  0
 15  1  1  0     0  0
 16 12  1  0     0  0
 17  2  2  0     0  0
 18 21  1  0     0  0
 19 14  1  0     0  0
 20 22  1  0     0  0
 21 23  2  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 15  1  0     0  0
 25 15  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 26  2  0     0  0
  9 13  1  0     0  0
 28 27  1  0     0  0
  5  7  2  0     0  0
 18 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.69897000433602

><pIC50 value against TTDR00716>
6.69897000433602

$$$$

          11280715402D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    2.0292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833    0.5708    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.8875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7375    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.0167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5000   -1.2000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4000   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1542   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.3417    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3208    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1750   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    1.5583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0875    1.1458    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.0792   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 19  1  0     0  0
  8  9  1  0     0  0
  9 15  1  0     0  0
 10  3  2  0     0  0
 11  6  2  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14  1  2  0     0  0
 15 32  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  8  1  0     0  0
 19 18  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22  9  2  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25 11  1  0     0  0
 26 10  1  0     0  0
 27 12  1  0     0  0
 28  5  2  0     0  0
 29 20  2  0     0  0
 30 31  1  0     0  0
 31 13  2  0     0  0
 32 34  1  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 37 27  1  0     0  0
 38 27  1  0     0  0
 39 27  1  0     0  0
 33 32  1  0     0  0
 17  7  1  0     0  0
 26 25  1  0     0  0
 21 30  2  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.96657624451305

><pIC50 value against TTDR00716>
6.96657624451305

$$$$

          11280714492D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    5.7375   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7417   -1.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0250   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -4.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -4.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1250   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 17  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12 13  2  0     0  0
 13  3  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 16  1  0     0  0
 18  4  2  0     0  0
 19 16  2  0     0  0
 20 21  1  0     0  0
 21 25  2  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 15  1  0     0  0
 19 18  1  0     0  0
 20  9  2  0     0  0
 12  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.56863623584101

><pIC50 value against TTDR00716>
7.56863623584101

$$$$

  SciTegic01161211233D

 30 33  0  0  0  0            999 V2000
   11.3386    0.1636    0.0000 N   0  0
   11.6001   -0.6174    0.0000 C   0  0
   12.4251   -0.6121    0.0000 C   0  0
   12.6751    0.1742    0.0000 C   0  0  2  0  0  0
   12.0045    0.6547    0.0000 C   0  0
   11.9989    1.4797    0.0000 O   0  0
   13.4581    0.4341    0.0000 N   0  0
   14.0747   -0.1140    0.0000 C   0  0
   14.8577    0.1460    0.0000 C   0  0
   15.5252   -0.3374    0.0000 N   0  0
   16.1895    0.1518    0.0000 C   0  0
   15.9295    0.9348    0.0000 N   0  0
   15.1046    0.9294    0.0000 C   0  0
   15.5285   -1.1624    0.0000 C   0  0
   16.2446   -1.5720    0.0000 C   0  0
   16.2441   -2.3980    0.0000 C   0  0
   16.9594   -2.8076    0.0000 C   0  0
   17.6732   -2.3922    0.0000 C   0  0
   17.6672   -1.5629    0.0000 C   0  0
   16.9514   -1.1571    0.0000 C   0  0
   18.3864   -2.8031    0.0000 C   0  0
   19.1031   -3.2118    0.0000 N   0  0
    8.4861    0.1584    0.0000 C   0  0
    8.4849   -0.6690    0.0000 C   0  0
    9.1997   -1.0819    0.0000 C   0  0
    9.9162   -0.6685    0.0000 C   0  0
    9.9133    0.1620    0.0000 C   0  0
    9.1979    0.5711    0.0000 C   0  0
   10.6262    0.5772    0.0000 C   0  0
    9.1995   -1.9069    0.0000 Cl  0  0
  4  7  1  1
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
  4  5  1  0
  5  1  1  0
 21 22  3  0
 18 21  1  0
  5  6  2  0
 23 24  2  0
 10 11  1  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 13  9  2  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 27 29  1  0
 29  1  1  0
 10 14  1  0
 25 30  1  0
M  END

><pIC50 value against TTDC00065>
9.2839966563652

><pIC50 value against TTDR00716>
9.2839966563652

$$$$

          11280715512D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   -3.2815   -7.7179    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0249   -6.4789    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7832   -6.3040    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1988   -7.0132    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6521   -7.6322    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1023   -7.3010    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8296   -6.6540    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0063   -5.6536    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0233   -4.0098    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7345   -4.4378    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7134   -5.2600    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7003   -4.4155    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7132   -5.2278    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4328   -5.6288    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1357   -5.2032    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1191   -4.3803    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3991   -3.9896    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0335   -7.0108    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1141   -5.5454    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8311   -8.4361    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4488   -7.7299    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6039   -8.4820    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.4141   -8.6710    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4774   -9.5160    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7152   -9.8232    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1750   -9.1919    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8157   -7.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5347   -7.3107    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2420   -7.7345    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9606   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9666   -6.5028    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2528   -6.0832    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5369   -6.4906    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6699   -7.7470    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3814   -8.1660    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6848   -6.0954    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3954   -5.6756    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0985   -6.8100    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2715   -5.3806    0.0000 O   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  2  8  1  0     0  0
  8 13  2  0     0  0
 12  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  4 18  1  0     0  0
  3 19  2  0     0  0
  5 20  2  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  1 22  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
  6 27  1  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  2  3  1  0     0  0
 34 35  3  0     0  0
 30 34  1  0     0  0
  3  4  1  0     0  0
 31 36  1  0     0  0
  4  5  1  0     0  0
 36 37  1  0     0  0
  5  6  1  0     0  0
 36 38  2  0     0  0
  6  2  1  0     0  0
 36 39  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.13667713987954

><pIC50 value against TTDR00716>
9.13667713987954

$$$$

          11280714492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.8042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3250   -1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -6.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 11  2  0     0  0
 11  3  1  0     0  0
 12 13  1  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15 12  2  0     0  0
 16 14  1  0     0  0
 17  4  2  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 13  2  0     0  0
 23 21  2  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 19 17  1  0     0  0
 23 15  1  0     0  0
 10  2  1  0     0  0
 27 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.85387196432176

><pIC50 value against TTDR00716>
7.85387196432176

$$$$

          11280715362D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7500   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750   -2.5667    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  2  1  0     0  0
  5  1  1  0     0  0
  6 21  2  0     0  0
  7  8  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  1  1  0     0  0
 11 12  2  0     0  0
 12 19  1  0     0  0
 13  2  2  0     0  0
 14 18  1  0     0  0
 15  6  1  0     0  0
 16  5  1  0     0  0
 17  7  2  0     0  0
 18 20  2  0     0  0
 19 10  2  0     0  0
 20 11  1  0     0  0
 21 20  1  0     0  0
 22 19  1  0     0  0
 23  7  1  0     0  0
  8 24  1  1     0  0
 25 27  1  0     0  0
 26  5  2  0     0  0
 27 24  1  0     0  0
 28 14  2  0     0  0
 29 16  1  0     0  0
 30 16  2  0     0  0
 31 15  2  0     0  0
 32 25  1  0     0  0
 33 26  1  0     0  0
 34 28  1  0     0  0
 35 33  2  0     0  0
 36 31  1  0     0  0
  9 22  2  0     0  0
 30 35  1  0     0  0
 14 15  1  0     0  0
 36 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.79588001734407

><pIC50 value against TTDR00716>
7.79588001734407

$$$$

  SciTegic12011116202D

 33 33  0  0  1  0            999 V2000
    4.4167   -5.4250    0.0000 C   0  0
    4.9292   -5.1250    0.0000 N   0  0
    3.9000   -5.1250    0.0000 C   0  0  1  0  0  0
    3.3792   -5.4250    0.0000 N   0  0
    5.9667   -5.1167    0.0000 C   0  0
    2.8667   -5.1292    0.0000 C   0  0
    5.4500   -5.4167    0.0000 C   0  0  2  0  0  0
    1.8292   -5.1375    0.0000 N   0  0
    2.3500   -5.4292    0.0000 C   0  0  1  0  0  0
    4.4167   -6.0250    0.0000 O   0  0
    3.8917   -4.5250    0.0000 C   0  0
    5.9625   -4.5167    0.0000 O   0  0
    1.3167   -5.4375    0.0000 C   0  0
    0.8000   -5.1375    0.0000 C   0  0  1  0  0  0
    6.4792   -5.4125    0.0000 O   0  0
    2.3500   -6.0292    0.0000 C   0  0  1  0  0  0
    5.4500   -6.0167    0.0000 C   0  0
    0.2792   -5.4375    0.0000 N   0  0
    0.2667   -4.2375    0.0000 S   0  0
    3.5917   -4.0042    0.0000 C   0  0
    5.9667   -6.9125    0.0000 S   0  0
    3.3792   -6.0250    0.0000 C   0  0
    0.7917   -4.5375    0.0000 C   0  0
    5.9667   -6.3125    0.0000 C   0  0
    6.4917   -7.2125    0.0000 C   0  0
    2.8667   -6.3250    0.0000 C   0  0
    1.8292   -6.3292    0.0000 C   0  0
    3.8875   -3.4750    0.0000 C   0  0
    2.9875   -4.0042    0.0000 C   0  0
    2.8667   -6.9250    0.0000 C   0  0
    2.6792   -3.4917    0.0000 C   0  0
    3.5792   -2.9542    0.0000 C   0  0
    2.9792   -2.9625    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5  7  1  0
  6  4  1  0
  7  2  1  0
  8  9  1  0
  9  6  1  0
 10  1  2  0
  3 11  1  1
 12  5  2  0
 13  8  1  0
 14 13  1  0
 15  5  1  0
  9 16  1  6
  7 17  1  6
 18 14  1  0
 19 23  1  0
 20 11  1  0
 21 24  1  0
 22  4  1  0
 14 23  1  1
 24 17  1  0
 25 21  1  0
 26 16  1  0
 16 27  1  1
 28 20  2  0
 29 20  1  0
 30 26  1  0
 31 29  2  0
 32 28  1  0
 33 31  1  0
 32 33  2  0
M  END

><pIC50 value against TTDC00065>
7.3767507096021

><pIC50 value against TTDR00716>
7.3767507096021

$$$$

          11280715252D 1   1.00000     0.00000     0

 40 45  0     1  0            999 V2000
    5.9917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3917   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -4.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -10.4000    0.0000 N   0  3  0  0  0  0           0  0  0
    5.2542   -6.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5125   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -5.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9625  -11.2250    0.0000 O   0  5  0  0  0  0           0  0  0
    4.3250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8375   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -9.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -3.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9667   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -4.6292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7 28  2  0     0  0
  8 22  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  2  1  0     0  0
 12 11  2  0     0  0
 13 14  2  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16  3  1  1     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19 10  1  0     0  0
 20  6  1  0     0  0
 21 25  1  0     0  0
 22 26  1  0     0  0
 23 10  2  0     0  0
 24 20  1  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 31  2  0     0  0
 28 32  1  0     0  0
 29 13  1  0     0  0
 30 19  1  0     0  0
 31 30  1  0     0  0
 32 30  2  0     0  0
 33 11  1  0     0  0
 34 15  1  0     0  0
 35 18  2  0     0  0
 36 33  1  0     0  0
 37 36  1  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
  3 40  1  6     0  0
 18 24  1  0     0  0
  4 13  1  0     0  0
 12  5  1  0     0  0
 21  8  1  0     0  0
 38 34  2  0     0  0
 27  7  1  0     0  0
M  CHG  2   7   1  17  -1
M  END

><pIC50 value against TTDC00065>
7.16115090926274

><pIC50 value against TTDR00716>
7.16115090926274

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    3.2917    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    2.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2792    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    1.0708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4375    0.9958    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1750    2.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7125    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500    1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167    3.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3708    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    3.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    0.1958    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8500    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -2.2917    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1958    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  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 10  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 19  1  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16 12  3  0     0  0
 17  9  1  0     0  0
 18 21  3  0     0  0
 19  7  2  0     0  0
 20 13  2  0     0  0
 21 28  1  0     0  0
 22  8  2  0     0  0
 23  5  2  0     0  0
 24 10  1  0     0  0
 25 24  2  0     0  0
 26 24  1  0     0  0
 27 31  2  0     0  0
 28 32  1  0     0  0
 29 13  1  0     0  0
 30  4  1  0     0  0
 31 22  1  0     0  0
 32 26  2  0     0  0
 33 25  1  0     0  0
 34 27  1  0     0  0
 35  9  1  0     0  0
  4  5  1  0     0  0
 27 20  1  0     0  0
 33 28  2  0     0  0
 17 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.25963731050576

><pIC50 value against TTDR00716>
8.25963731050576

$$$$

          11280715262D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
    3.6667   -3.5625    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3667   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.9375    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0917   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6917   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6917   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625   -1.6750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -2.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0750   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.4375    0.0000 F   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4 14  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9 13  2  0     0  0
  5 10  1  1     0  0
 11  6  1  0     0  0
  1 12  1  1     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15  4  1  0     0  0
 16 15  2  0     0  0
 17  2  1  0     0  0
 18 19  2  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22 17  2  0     0  0
 23 20  2  0     0  0
 24 22  1  0     0  0
  2  7  2  0     0  0
  9 18  1  0     0  0
 23 22  1  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.74472749489669

><pIC50 value against TTDR00716>
5.74472749489669

$$$$

          11280715312D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    5.8792   -3.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6417   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5292   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6042   -5.9125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7542   -5.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7125   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -5.5375    0.0000 O   0  5  0  0  0  0           0  0  0
    7.6542   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -4.1792    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6125   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -2.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8375   -2.0542    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.1792   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  1  6  1  6     0  0
  7  3  2  0     0  0
  8 27  2  0     0  0
  9 19  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 14  2  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21  5  1  0     0  0
 22 11  2  0     0  0
 23 10  2  0     0  0
 24 11  1  0     0  0
 25  7  1  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28  4  1  0     0  0
 29 22  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
  9 20  1  0     0  0
 24 21  1  0     0  0
 29 25  2  0     0  0
 16 12  1  0     0  0
  8 26  1  0     0  0
M  CHG  2   8   1  13  -1
M  END

><pIC50 value against TTDC00065>
5.64781748188864

><pIC50 value against TTDR00716>
5.64781748188864

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6167   -0.7125    0.0000 N   0  3  0  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1167   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -0.9875    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4 10  2  0     0  0
  5  2  1  0     0  0
  6 20  1  0     0  0
  7  2  1  0     0  0
  8  5  2  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  5  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14  1  2  0     0  0
 15  7  2  0     0  0
 16  3  1  0     0  0
 17  3  1  0     0  0
 18  9  1  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 11  2  0     0  0
 26 28  2  0     0  0
 27 24  1  0     0  0
 28 30  1  0     0  0
 29 12  2  0     0  0
 30 18  2  0     0  0
 31 15  1  0     0  0
 32 31  2  0     0  0
 19  6  1  0     0  0
 26  4  1  0     0  0
 23 22  1  0     0  0
 32 29  1  0     0  0
 21 24  2  0     0  0
M  CHG  2   4   1  13  -1
M  END

><pIC50 value against TTDC00065>
5.65757731917779

><pIC50 value against TTDR00716>
5.65757731917779

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    8.7500    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167    1.5958    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3167    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292    0.3333    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1667    0.3458    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4417    1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4667   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4667    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1917    2.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375    2.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4750   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7542   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -3.7917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6417   -2.9667    0.0000 F   0  0  0  0  0  0           0  0  0
   10.2917   -2.9667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1750   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10 19  1  0     0  0
 11 23  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16 12  3  0     0  0
 17  8  1  0     0  0
 18 20  3  0     0  0
 19  7  2  0     0  0
 20 31  1  0     0  0
 21  5  2  0     0  0
 22  9  1  0     0  0
 23 25  1  0     0  0
 24 13  1  0     0  0
 25 24  2  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28 11  1  0     0  0
 29 11  1  0     0  0
 30 11  1  0     0  0
 31 33  2  0     0  0
 32  2  1  0     0  0
 33 27  1  0     0  0
 34 26  2  0     0  0
 35  8  1  0     0  0
 36 13  2  0     0  0
 37 36  1  0     0  0
 38 37  2  0     0  0
  3  2  1  0     0  0
 38 25  1  0     0  0
 31 34  1  0     0  0
 17 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.3767507096021

><pIC50 value against TTDR00716>
9.3767507096021

$$$$

          11280714492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    5.8042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -6.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  2  0     0  0
  3  6  1  0     0  0
  4 19  1  0     0  0
  5  1  1  0     0  0
  6 13  2  0     0  0
  7  8  3  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12 14  2  0     0  0
 13 15  1  0     0  0
 14  4  1  0     0  0
 15 10  1  0     0  0
 16  3  2  0     0  0
 17 11  1  0     0  0
 18  3  1  0     0  0
 19 17  1  0     0  0
 20  5  2  0     0  0
 21 17  2  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 15  2  0     0  0
 25 18  1  0     0  0
 26 18  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
 21 20  1  0     0  0
 22  6  1  0     0  0
 12  2  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.88605664769316

><pIC50 value against TTDR00716>
7.88605664769316

$$$$

          11280714512D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    7.3125   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7625   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7000   -0.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1167   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8625    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    2.3458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.0167   -0.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 14  1  0     0  0
  5 17  1  0     0  0
  6 25  1  0     0  0
  7  1  1  0     0  0
  8 22  1  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11 26  1  0     0  0
 12 15  3  0     0  0
 13  2  1  0     0  0
 14  6  1  0     0  0
 15 11  1  0     0  0
 16  1  1  0     0  0
 17  4  2  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 20  3  1  0     0  0
 21  2  2  0     0  0
 22 23  2  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 16  1  0     0  0
 26 28  2  0     0  0
 27 18  2  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31  7  2  0     0  0
 32 31  1  0     0  0
 33 19  2  0     0  0
 34 24  2  0     0  0
 35 32  2  0     0  0
 36 33  1  0     0  0
 37 36  2  0     0  0
 13  6  1  0     0  0
 35 27  1  0     0  0
  5 10  2  0     0  0
 11  8  2  0     0  0
 37 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.38721614328026

><pIC50 value against TTDR00716>
7.38721614328026

$$$$

          11280715502D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
    0.6063    2.3229    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7933    1.5156    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5846    1.2779    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2050    2.8844    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1881    1.8461    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9960    2.6481    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5064    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9496    1.4927    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3341    3.3226    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8576    2.6771    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6859    1.8671    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3043    1.3137    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0906    1.5723    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2616    2.3881    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6410    2.9363    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9496    0.6693    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2455    0.2521    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2520   -0.5694    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9759   -0.9714    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6849   -0.5475    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6727    0.2736    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9759   -1.7949    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6918   -2.2097    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1804    2.5599    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.0422    2.6490    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3954   -0.9593    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3954   -1.7807    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1154   -0.5444    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8273   -0.9546    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5393   -0.5420    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2463   -0.9575    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9608   -0.5480    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9630    0.2768    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2456    0.6896    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5355    0.2765    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2665   -2.2078    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5519   -1.7987    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8402   -2.2129    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1256   -1.8038    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8431   -3.0364    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1315   -3.4506    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5577   -3.4456    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 36 37  1  0     0  0
 19 20  1  0     0  0
 37 38  1  0     0  0
 20 21  1  0     0  0
 38 39  2  0     0  0
  4  1  1  0     0  0
 38 40  1  0     0  0
 19 22  1  0     0  0
 40 41  1  0     0  0
 22 23  2  0     0  0
 40 42  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.95860731484177

><pIC50 value against TTDR00716>
7.95860731484177

$$$$

          11280714492D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    5.7667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -3.6375    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.8875   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 11  2  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16  4  2  0     0  0
 17 14  1  0     0  0
 18 13  2  0     0  0
 19 17  1  0     0  0
 20 21  2  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
 18 16  1  0     0  0
 17 22  2  0     0  0
 10  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.42021640338319

><pIC50 value against TTDR00716>
7.42021640338319

$$$$

          11280715242D 1   1.00000     0.00000     0

 26 28  0     1  0            999 V2000
    6.4042   -4.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2375   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -4.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -3.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9250   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -4.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -4.9000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.9042   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -4.9042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9292   -5.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2500   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  2  2  0     0  0
 12  8  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 12 15  1  1     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18 16  2  0     0  0
  7 19  1  1     0  0
 20 18  1  0     0  0
 21 13  1  0     0  0
 22 19  1  0     0  0
 23 22  1  0     0  0
 24 17  2  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
  3  7  1  0     0  0
 20 13  2  0     0  0
 21 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280714512D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
    1.9292    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3625    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750    0.9833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9375   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6333   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -0.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5042    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -2.3167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7917    1.3958    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.5250   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    2.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5125   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9208   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    0.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6333    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7875    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000    3.4625    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6333    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125    3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3500    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 19  1  0     0  0
 10 22  1  0     0  0
 11 17  1  0     0  0
 12 15  1  0     0  0
 13  2  1  0     0  0
 14 10  1  0     0  0
 15  8  1  0     0  0
 16 14  1  0     0  0
 17  6  1  0     0  0
 18  3  1  0     0  0
 19 10  2  0     0  0
 20  4  2  0     0  0
 21  6  2  0     0  0
 22 11  1  0     0  0
 23  7  1  0     0  0
 24 12  2  0     0  0
 25 11  1  0     0  0
 26 12  1  0     0  0
 15 27  1  1     0  0
 28 31  1  0     0  0
 29 25  1  0     0  0
 30  7  2  0     0  0
 31 27  1  0     0  0
 32 23  1  0     0  0
 33 23  2  0     0  0
 34 28  1  0     0  0
 35 29  2  0     0  0
 36 29  1  0     0  0
 37 30  1  0     0  0
 38 37  2  0     0  0
 39 36  2  0     0  0
 40 35  1  0     0  0
 41 39  1  0     0  0
 18 13  1  0     0  0
 38 33  1  0     0  0
  9 16  2  0     0  0
 40 41  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.60205999132796

><pIC50 value against TTDR00716>
8.60205999132796

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.3625   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -0.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7625   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8375   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6542   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4417   -3.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -3.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7417   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.2917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0667   -0.0542    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.4125   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 17  1  0     0  0
  8  3  2  0     0  0
  9  6  2  0     0  0
 10  1  1  0     0  0
 11 24  1  0     0  0
 12  6  1  0     0  0
 13  1  2  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  9  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23  5  2  0     0  0
 24 22  1  0     0  0
 25 19  2  0     0  0
 26 27  1  0     0  0
 27 12  2  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 30 32  1  0     0  0
 31 11  1  0     0  0
 32 33  1  0     0  0
 33 22  1  0     0  0
  7 16  1  0     0  0
 30 11  1  0     0  0
 20 21  1  0     0  0
 18 26  2  0     0  0
 25 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.26760624017703

><pIC50 value against TTDR00716>
7.26760624017703

$$$$

          11280714512D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.4417    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.8958    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0875   -0.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125    1.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8667    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1500    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -2.5000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.7875   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 15  1  0     0  0
 11  3  1  0     0  0
 12  7  2  0     0  0
 13 14  3  0     0  0
 14  9  1  0     0  0
 15  5  2  0     0  0
 16  3  1  0     0  0
 17 19  1  0     0  0
 18  4  2  0     0  0
 19  9  1  0     0  0
 20 12  1  0     0  0
 21 16  1  0     0  0
 22 27  2  0     0  0
 23  7  1  0     0  0
 24 22  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 12  1  0     0  0
 30 23  2  0     0  0
 31 30  1  0     0  0
 32 20  1  0     0  0
 33 29  2  0     0  0
 34 33  1  0     0  0
  2 17  1  0     0  0
 20 31  2  0     0  0
 34 32  2  0     0  0
 11 10  2  0     0  0
 28 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.45593195564972

><pIC50 value against TTDR00716>
7.45593195564972

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    3.1417   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6292   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167   -2.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0500   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.5125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9417   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 13  3  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12  6  2  0     0  0
 13 19  1  0     0  0
 10 14  1  1     0  0
 15  7  1  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18  2  2  0     0  0
 19 24  2  0     0  0
 20 12  1  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27  6  1  0     0  0
 28 27  2  0     0  0
 29 28  1  0     0  0
 10 15  1  0     0  0
 20 29  2  0     0  0
  5  8  2  0     0  0
 19 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.07572071393812

><pIC50 value against TTDR00716>
8.07572071393812

$$$$

          11280715242D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -2.1375    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875    0.8208    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    2.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4208    0.7458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4417   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4458    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6958   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000    1.1708    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2250    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 13  1  0     0  0
  5  1  1  0     0  0
  6  3  3  0     0  0
  7 18  2  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10 16  3  0     0  0
 11 14  3  0     0  0
 12 15  3  0     0  0
 13  1  2  0     0  0
 14 22  1  0     0  0
 15 27  1  0     0  0
 16 26  1  0     0  0
 17  5  1  0     0  0
 18 19  1  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22 28  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 30  1  0     0  0
 27 33  1  0     0  0
 28 25  2  0     0  0
 29 23  1  0     0  0
 30 24  2  0     0  0
 31 21  2  0     0  0
 32 21  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35  2  1  0     0  0
  9  4  2  0     0  0
 26 29  2  0     0  0
 20 22  2  0     0  0
 27 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.20065945054642

><pIC50 value against TTDR00716>
9.20065945054642

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -1.5333    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1167   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  1  5  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12 14  1  0     0  0
 13 15  1  0     0  0
 14  5  1  0     0  0
 15  5  1  0     0  0
 16  2  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 21  8  1  0     0  0
 22  9  2  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
 25 10  2  0     0  0
 26 11  1  0     0  0
 27 24  2  0     0  0
 28 24  1  0     0  0
 29 26  2  0     0  0
 30 28  2  0     0  0
 31 27  1  0     0  0
 32 30  1  0     0  0
 19 18  1  0     0  0
  3 12  1  0     0  0
 29 25  1  0     0  0
 17 20  2  0     0  0
 32 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.38721614328026

><pIC50 value against TTDR00716>
5.38721614328026

$$$$

          11280715392D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2292   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  6  1  0     0  0
  5 10  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10 14  1  0     0  0
 11  5  1  0     0  0
 12 10  1  0     0  0
 13 12  2  0     0  0
 14  8  1  0     0  0
 15  2  1  0     0  0
 16  4  2  0     0  0
 17  8  1  0     0  0
 18  7  2  0     0  0
 19 11  1  0     0  0
 20  9  2  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 17  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 25  2  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
  9  3  1  0     0  0
 20 26  1  0     0  0
 28 29  2  0     0  0
 13 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.24565166428898

><pIC50 value against TTDR00716>
6.24565166428898

$$$$

          11280715162D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -0.6750   -5.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -4.3750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8417   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -6.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1500   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6333   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6208   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -1.4125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6 18  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21 22  1  0     0  0
 22 11  2  0     0  0
 23 21  1  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 26 12  1  0     0  0
 27 13  2  0     0  0
 28 27  1  0     0  0
  6 17  1  0     0  0
 19 20  1  0     0  0
 28 26  2  0     0  0
 21 16  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.72124639904717

><pIC50 value against TTDR00716>
5.72124639904717

$$$$

          11280714512D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    0.6792   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1167    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.7042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7375    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    0.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8292    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    1.5333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0250    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625    0.9333    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0458    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -0.6042    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
    1.4042    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500    3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9 22  1  0     0  0
 10 17  1  0     0  0
 11  4  1  0     0  0
 12  7  2  0     0  0
 13 16  3  0     0  0
 14  8  1  0     0  0
 15 18  3  0     0  0
 16  9  1  0     0  0
 17  5  2  0     0  0
 18 24  1  0     0  0
 19  2  1  0     0  0
 20  4  1  0     0  0
 21  1  2  0     0  0
 22 19  1  0     0  0
 23 12  1  0     0  0
 24 28  1  0     0  0
 25 20  1  0     0  0
 26  7  1  0     0  0
 27 29  1  0     0  0
 28 30  2  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31  8  1  0     0  0
 32 12  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
 35 23  1  0     0  0
 36 32  2  0     0  0
 37 36  1  0     0  0
  3  9  2  0     0  0
 27 24  2  0     0  0
 10 14  2  0     0  0
 23 34  2  0     0  0
 37 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.45593195564972

><pIC50 value against TTDR00716>
8.45593195564972

$$$$

          11280715262D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    2.9792   -4.6250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -5.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9792   -3.8750    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6792   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0042   -6.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4042   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2583   -3.5042    0.0000 F   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7 12  2  0     0  0
  4  8  1  1     0  0
  9 11  2  0     0  0
  1 10  1  1     0  0
 11 16  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14  2  1  0     0  0
 15 17  2  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 14  2  0     0  0
 22  9  1  0     0  0
 23 19  2  0     0  0
 24 18  2  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
  2  5  2  0     0  0
  7 15  1  0     0  0
 21 24  1  0     0  0
 20 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.15490195998574

><pIC50 value against TTDR00716>
6.15490195998574

$$$$

          11280715082D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    6.6500   -4.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1667   -5.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1292   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.7042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0917   -5.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -5.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -4.9000    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2042   -7.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.2000    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7250   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -4.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -6.1000    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6417   -7.9042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.2125   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -8.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -3.1000    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  1  1  0     0  0
  6  4  1  0     0  0
  2  7  1  1     0  0
  8 11  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12 15  1  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
 15  3  1  0     0  0
 16  8  2  0     0  0
 17 12  1  0     0  0
 18 17  1  0     0  0
 19  8  1  0     0  0
 11 20  1  1     0  0
 21 18  1  0     0  0
 22 26  1  0     0  0
 23 27  1  0     0  0
 24 10  2  0     0  0
 25  9  2  0     0  0
 18 26  1  6     0  0
 27 20  1  0     0  0
 15 28  1  1     0  0
 29 23  1  0     0  0
 30 28  1  0     0  0
 31 32  2  0     0  0
 32 25  1  0     0  0
 10  7  1  0     0  0
 24 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.85387196432176

><pIC50 value against TTDR00716>
7.85387196432176

$$$$

          11280715382D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    6.2542    0.5208    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7250   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -1.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -0.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0625    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -2.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3750   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -1.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.1833   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    2.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 19  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 15  1  0     0  0
  9  3  1  0     0  0
 10 17  3  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  6  1  0     0  0
 14 11  1  0     0  0
 15  4  2  0     0  0
 16  7  2  0     0  0
 17 21  1  0     0  0
 18  3  1  0     0  0
 19 12  1  0     0  0
 20  2  2  0     0  0
 21 26  1  0     0  0
 22 16  1  0     0  0
 23 18  1  0     0  0
 24 22  1  0     0  0
 25 27  1  0     0  0
 26 28  2  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29  7  1  0     0  0
 30 29  2  0     0  0
 31 11  2  0     0  0
 32 14  2  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 34  2  0     0  0
 13 14  1  0     0  0
 33 22  2  0     0  0
 32 35  1  0     0  0
  8  9  2  0     0  0
 21 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715112D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    0.3542   -1.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7542   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -5.5667    0.0000 N   0  3  0  0  0  0           0  0  0
    0.6542   -2.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2542   -3.4750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2375   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -0.5917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5875   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -6.0875    0.0000 O   0  5  0  0  0  0           0  0  0
   -0.4250   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -0.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0375   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4 23  2  0     0  0
  5  1  1  0     0  0
  6 19  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  7  2  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13  7  1  0     0  0
 14  4  1  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18  5  1  0     0  0
 19 20  1  0     0  0
 20  5  1  0     0  0
 21  8  2  0     0  0
 22 28  2  0     0  0
 23 29  1  0     0  0
 24 26  1  0     0  0
 25 16  1  0     0  0
 26 11  2  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29 25  2  0     0  0
 30 10  1  0     0  0
 31 13  2  0     0  0
 32 31  1  0     0  0
 15  9  1  0     0  0
  6 17  1  0     0  0
 32 30  2  0     0  0
 12 24  2  0     0  0
  4 22  1  0     0  0
M  CHG  2   4   1  14  -1
M  END

><pIC50 value against TTDC00065>
7.10237290870956

><pIC50 value against TTDR00716>
7.10237290870956

$$$$

          11280715022D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -1.6833   -1.2042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.4708    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6833   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8625   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958    0.5208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6375   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0208   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    2.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875    2.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 15  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8 12  3  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 22  1  0     0  0
 13  1  1  0     0  0
 14  3  2  0     0  0
 15 21  1  0     0  0
 16 20  1  0     0  0
 17 11  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 25  2  0     0  0
 23 13  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 23  1  0     0  0
 27 23  2  0     0  0
 28 29  1  0     0  0
 29 19  1  0     0  0
 30 18  2  0     0  0
 31 19  2  0     0  0
 32 28  1  0     0  0
 33 34  2  0     0  0
 34 30  1  0     0  0
  5  9  1  0     0  0
 24 22  1  0     0  0
  4 16  1  0     0  0
 33 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.49485002168009

><pIC50 value against TTDR00716>
8.21467016498923

$$$$

          11280715382D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    6.3500    0.6333    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -0.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1542    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -1.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4000   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667    1.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4500   -1.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    1.6208    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  6  1  0     0  0
  6 17  1  0     0  0
  7 15  1  0     0  0
  8  3  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12 16  3  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15  6  2  0     0  0
 16 25  1  0     0  0
 17  8  1  0     0  0
 18  2  2  0     0  0
 19  5  1  0     0  0
 20 24  1  0     0  0
 21 14  2  0     0  0
 22 13  1  0     0  0
 23 21  1  0     0  0
 24 11  1  0     0  0
 25 30  2  0     0  0
 26 19  1  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33  9  1  0     0  0
 34 20  1  0     0  0
 35 33  2  0     0  0
 36 34  2  0     0  0
 20  9  2  0     0  0
 23 22  2  0     0  0
 35 36  1  0     0  0
  7 10  2  0     0  0
 29 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.20760831050175

><pIC50 value against TTDR00716>
7.20760831050175

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    5.0667   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2000   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8000   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5792    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2042   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -3.3750    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8000   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875   -2.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    6.9542   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11 10  1  0     0  0
 12 10  1  0     0  0
 13  9  1  0     0  0
 14  2  2  0     0  0
 15  6  1  0     0  0
 16  8  1  0     0  0
  7 17  1  1     0  0
 18 22  1  0     0  0
 16 19  1  1     0  0
 20 25  1  0     0  0
 21  4  1  0     0  0
 22 17  1  0     0  0
 23  6  1  0     0  0
 24 21  2  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
 27 15  1  0     0  0
 28 23  2  0     0  0
 29 28  1  0     0  0
  7  3  1  0     0  0
 15 26  2  0     0  0
 29 27  2  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715432D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    2.1875    0.5958    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0417   -0.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4792    1.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7542    0.5958    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6833   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9833   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0375   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333    1.4208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4333   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8125    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14 18  3  0     0  0
 15  5  2  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 23  1  0     0  0
 19  3  1  0     0  0
 20  6  2  0     0  0
 21  7  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 24 22  2  0     0  0
 25  1  1  0     0  0
 26 23  2  0     0  0
 27  8  1  0     0  0
 28 22  1  0     0  0
  2  6  1  0     0  0
 26 20  1  0     0  0
  9 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.09691001300806

><pIC50 value against TTDR00716>
9.09691001300806

$$$$

          11280715502D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    0.4522  -10.7122    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8476  -12.5265    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2782  -10.7147    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7885  -11.3633    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5953  -12.1684    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1983  -12.7315    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9870  -12.4912    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1712  -11.6842    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5701  -11.1265    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1102  -12.1627    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0671  -11.3574    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8541  -11.1126    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4607  -11.6678    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2765  -12.4765    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4940  -12.7196    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8476  -13.3529    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1282  -13.7608    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1256  -14.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8301  -15.0004    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5554  -14.5895    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5606  -13.7619    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9593  -11.4428    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8301  -15.8268    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6511  -15.8268    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0024  -15.8268    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8301  -16.6491    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6381   -9.9731    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4673   -9.9176    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8283   -9.1829    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3729   -8.4932    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5464   -8.5475    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1791   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
 15 10  1  0     0  0
  6  7  2  0     0  0
  2 16  1  1     0  0
 16 17  1  0     0  0
  2  5  1  0     0  0
  7  8  1  0     0  0
  3  4  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  8 22  1  0     0  0
 10  2  1  0     0  0
 19 23  1  0     0  0
 10 11  2  0     0  0
 23 24  2  0     0  0
  4  5  2  0     0  0
 23 25  2  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 11  1  1  0     0  0
  3 27  1  0     0  0
 27 28  1  0     0  0
 12 13  2  0     0  0
  5  6  1  0     0  0
 13 14  1  0     0  0
  1  3  2  0     0  0
 14 15  2  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.15490195998574

><pIC50 value against TTDR00716>
8.15490195998574

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
   -0.6750   -5.1792    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.4583   -6.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -5.8792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4958   -4.3750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8417   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -6.3750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1375   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -7.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2000   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6333   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6208   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -5.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7583   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -1.4125    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.0500   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3 10  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10 25  1  0     0  0
 11  5  1  0     0  0
 12  7  2  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  7  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 26 12  1  0     0  0
 27 19  1  0     0  0
 28 29  1  0     0  0
 29 17  2  0     0  0
 30  9  1  0     0  0
 31  5  1  0     0  0
 32  5  1  0     0  0
 33 28  1  0     0  0
 34 18  1  0     0  0
 35 19  2  0     0  0
 36 35  1  0     0  0
 10 24  1  0     0  0
 22 11  1  0     0  0
 11 14  1  0     0  0
 26 27  1  0     0  0
 36 34  2  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.08618614761628

><pIC50 value against TTDR00716>
5.08618614761628

$$$$

          11280715292D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    5.2042   -0.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0542   -2.0250    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0500   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7667   -1.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4750   -2.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9125   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500    0.2208    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6167   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -2.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -0.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7667   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  4  1  0     0  0
  7 11  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  8  1  0     0  0
 16 19  1  0     0  0
 17  9  2  0     0  0
 18 16  2  0     0  0
 19 14  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
  1 22  1  1     0  0
  2 23  1  1     0  0
 24 16  1  0     0  0
 25 26  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 29  1  0     0  0
 13 15  1  0     0  0
  6  5  1  0     0  0
  3  7  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.09691001300806

><pIC50 value against TTDR00716>
5.09691001300806

$$$$

          11280715402D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   -0.4875    0.5333    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.0458    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -0.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3500   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0833   -1.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6500    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3625   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0250    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9292   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    1.5208    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.7958    1.1083    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6 23  1  0     0  0
  1  7  1  6     0  0
  8 16  1  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15  7  1  0     0  0
 16 17  1  0     0  0
 17  7  1  0     0  0
 18  4  2  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21  9  2  0     0  0
 22 32  1  0     0  0
 23 33  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26  4  1  0     0  0
 27  3  2  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 12  2  0     0  0
 31 13  1  0     0  0
 32 31  1  0     0  0
 33 31  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
  8 14  1  0     0  0
 24 25  1  0     0  0
 19 29  2  0     0  0
 28 27  1  0     0  0
  6 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.31875876262441

><pIC50 value against TTDR00716>
7.31875876262441

$$$$

  SciTegic01161211252D

 30 31  0  0  0  0            999 V2000
    9.5917   -4.5417    0.0000 P   0  0
    8.0667   -4.5417    0.0000 P   0  0
    8.8292   -4.9875    0.0000 O   0  0
   -0.3583   -3.2417    0.0000 C   0  0
   10.4417   -4.7667    0.0000 O   0  0
    9.5875   -5.4250    0.0000 O   0  0
    8.0625   -5.4292    0.0000 O   0  0
    9.5875   -3.6542    0.0000 O   0  0
    8.0625   -3.6625    0.0000 O   0  0
    0.4125   -3.6792    0.0000 C   0  0
   -0.3625   -2.3542    0.0000 O   0  0
   -1.1208   -3.6917    0.0000 C   0  0
    7.3000   -4.9792    0.0000 O   0  0
    5.0042   -4.5417    0.0000 C   0  0
    5.7667   -4.9792    0.0000 C   0  0
    0.4167   -4.5542    0.0000 C   0  0
    1.1667   -3.2292    0.0000 C   0  0
    3.4750   -4.5500    0.0000 O   0  0
    6.5375   -4.5417    0.0000 C   0  0
    1.9417   -3.6667    0.0000 C   0  0
    1.1792   -4.9917    0.0000 C   0  0
    1.9417   -4.5542    0.0000 C   0  0
    4.2417   -4.9875    0.0000 C   0  0
    2.7125   -4.9917    0.0000 C   0  0
    5.0042   -3.6625    0.0000 C   0  0
   -1.8833   -3.2500    0.0000 C   0  0
   -1.1083   -4.5667    0.0000 C   0  0
   -1.8625   -5.0167    0.0000 C   0  0
   -2.6458   -3.7000    0.0000 C   0  0
   -2.6375   -4.5792    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4 10  1  0
  5  1  1  0
  6  1  1  0
  7  2  1  0
  8  1  2  0
  9  2  2  0
 10 16  1  0
 11  4  2  0
 12  4  1  0
 13  2  1  0
 14 15  2  0
 15 19  1  0
 16 21  2  0
 17 20  1  0
 18 23  1  0
 19 13  1  0
 20 22  2  0
 21 22  1  0
 22 24  1  0
 23 14  1  0
 24 18  1  0
 25 14  1  0
 26 12  2  0
 27 12  1  0
 28 27  2  0
 29 26  1  0
 30 28  1  0
 10 17  2  0
 30 29  2  0
M  END

><pIC50 value against TTDC00065>
5.63827216398241

><pIC50 value against TTDR00716>
5.63827216398241

$$$$

          11280714592D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    6.2000   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -6.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3750   -6.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -9.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -8.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3667   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9000   -8.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6625   -8.3417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.8417   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -4.0792    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  6  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10  1  1  0     0  0
 11 10  2  0     0  0
 12  1  1  0     0  0
 13  4  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 11  1  0     0  0
 17  4  1  0     0  0
 18 20  1  0     0  0
 19  3  1  0     0  0
 20 14  1  0     0  0
 21 22  1  0     0  0
 22 19  2  0     0  0
 23 12  2  0     0  0
 24 12  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
  8 16  2  0     0  0
 27 26  2  0     0  0
 21  6  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.42021640338319

><pIC50 value against TTDR00716>
5.42021640338319

$$$$

          11280714542D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.5125   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -0.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6375    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6167    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917    1.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -6.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4250    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  7  8  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 15  3  0     0  0
 12 17  3  0     0  0
 13  1  2  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16 19  2  0     0  0
 17 21  1  0     0  0
 18  8  2  0     0  0
 19 18  1  0     0  0
 20  9  1  0     0  0
 21 25  2  0     0  0
 22 14  1  0     0  0
 23 22  1  0     0  0
 24  4  2  0     0  0
 25 29  1  0     0  0
 26 28  2  0     0  0
 27  3  1  0     0  0
 28 23  1  0     0  0
 29 23  2  0     0  0
 30  9  2  0     0  0
 31 24  1  0     0  0
 32 31  2  0     0  0
 33 20  2  0     0  0
 34 30  1  0     0  0
 35 34  2  0     0  0
 10  6  2  0     0  0
  2 16  1  0     0  0
 21 26  1  0     0  0
 32 20  1  0     0  0
 35 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.52287874528034

><pIC50 value against TTDR00716>
9.52287874528034

$$$$

          11280715512D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    3.8044  -18.1141    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1086  -16.8783    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3028  -16.7007    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8849  -17.4121    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4325  -18.0295    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1886  -17.6994    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9152  -17.0514    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0928  -16.0537    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0605  -14.4069    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3514  -14.8372    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3699  -15.6600    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7830  -14.8069    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7972  -15.6293    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5154  -16.0265    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2198  -15.6024    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2017  -14.7769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4830  -14.3835    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0546  -17.4095    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9729  -15.9445    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2549  -18.8353    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6371  -18.1273    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4839  -18.8810    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6759  -19.0692    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6111  -19.9109    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3713  -20.2193    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9117  -19.5886    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  2  7  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
  2  8  1  0     0  0
 15 16  1  0     0  0
  8 13  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.11350927482752

><pIC50 value against TTDR00716>
8.11350927482752

$$$$

          11280715282D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    8.3875   -2.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    9.0542   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8667   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4167   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8125   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7125   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -3.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1000   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6167   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -0.9917    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  4  2  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 12  1  0     0  0
  9  3  2  0     0  0
 10 20  1  0     0  0
 11 10  1  0     0  0
 12 14  1  0     0  0
 13 11  2  0     0  0
 14  9  1  0     0  0
 15 23  2  0     0  0
 16  8  1  0     0  0
 17  8  2  0     0  0
 18 10  2  0     0  0
 19  5  1  0     0  0
 20 25  1  0     0  0
 21 15  1  0     0  0
 22 26  2  0     0  0
 23 27  1  0     0  0
 24 13  1  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
 27 24  2  0     0  0
 28  4  1  0     0  0
 29  3  1  0     0  0
 30 28  2  0     0  0
 31 29  2  0     0  0
 32  5  1  0     0  0
 33 31  1  0     0  0
 34 30  1  0     0  0
 35 19  1  0     0  0
 36 21  2  0     0  0
 37 21  1  0     0  0
 38 37  2  0     0  0
 39 36  1  0     0  0
 40 38  1  0     0  0
 33 14  2  0     0  0
 34 19  2  0     0  0
 15 22  1  0     0  0
 40 39  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.46852108295775

><pIC50 value against TTDR00716>
5.46852108295775

$$$$

          11280715372D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0375   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    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  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10 16  1  0     0  0
 11 10  2  0     0  0
 12  2  2  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15 23  2  0     0  0
 16  9  2  0     0  0
 17 16  1  0     0  0
 18  6  1  0     0  0
 19 11  1  0     0  0
  7 20  1  1     0  0
 21 25  1  0     0  0
 22  5  2  0     0  0
 23 19  1  0     0  0
 24 31  2  0     0  0
 25 20  1  0     0  0
 26 13  1  0     0  0
 27 13  2  0     0  0
 28 21  1  0     0  0
 29 19  2  0     0  0
 30 22  1  0     0  0
 31 29  1  0     0  0
 32 30  2  0     0  0
  8 17  2  0     0  0
 27 32  1  0     0  0
 24 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.21467016498923

><pIC50 value against TTDR00716>
9.21467016498923

$$$$

          11280715112D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -7.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.6792   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 25  1  0     0  0
  9 21  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
  1 14  1  1     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 17 10  1  0     0  0
 18  7  1  0     0  0
 19  4  2  0     0  0
 20 29  1  0     0  0
 21 30  1  0     0  0
 22 11  2  0     0  0
 23 10  2  0     0  0
 24 36  1  0     0  0
 25 37  1  0     0  0
 26 11  1  0     0  0
 27 12  2  0     0  0
 28  5  1  0     0  0
 29 14  1  0     0  0
 30 14  1  0     0  0
 31  6  1  0     0  0
 32 12  1  0     0  0
 33 22  1  0     0  0
 34 17  1  0     0  0
 35 16  1  0     0  0
 36 34  1  0     0  0
 37 34  1  0     0  0
 38 33  1  0     0  0
  9 20  1  0     0  0
 26 18  1  0     0  0
 33 28  2  0     0  0
 16 13  1  0     0  0
  8 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.56863623584101

><pIC50 value against TTDR00716>
8.56863623584101

$$$$

          11280715492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.6607   -8.0196    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2513   -9.5852    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4929   -9.2539    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5751   -8.4298    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3848   -8.2545    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8048   -8.9701    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2235   -9.6695    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9431   -9.2612    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6595   -9.6766    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9470   -8.4328    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2316   -8.0128    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3799   -9.2638    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0919   -9.6784    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0907  -10.5079    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8053  -10.9279    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5223  -10.5141    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5237   -9.6814    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8075   -9.2697    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2393  -10.9287    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.4255  -10.3905    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2099  -10.6422    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8183  -10.0857    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6022  -10.3369    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7770  -11.1429    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1619  -11.6973    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3803  -11.4432    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5625  -11.3996    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3466  -11.6522    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3746   -8.4331    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3676   -6.7839    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6574   -7.1987    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0872   -7.1952    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0893   -8.0179    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8724   -8.2700    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -7.6032    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8689   -6.9391    0.0000 O   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  2  3  1  0     0  0
 16 19  1  0     0  0
  8 10  1  0     0  0
  2 20  1  0     0  0
 10  1  1  0     0  0
 20 21  1  0     0  0
  4  5  1  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  6  2  1  0     0  0
 23 24  2  0     0  0
  9 12  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
  3  7  1  0     0  0
 27 28  3  0     0  0
 24 27  1  0     0  0
 13 14  2  0     0  0
  1 29  2  0     0  0
 29 33  1  0     0  0
  5  6  2  0     0  0
 32 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
 31  1  1  0     0  0
 32 33  2  0     0  0
  7  8  1  0     0  0
 15 16  2  0     0  0
  3  4  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.21467016498923

><pIC50 value against TTDR00716>
7.21467016498923

$$$$

          11280715102D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    5.9167   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2875   -4.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9167   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -6.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4167   -7.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7167   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -6.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -8.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2167   -9.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -3.9292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9625   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -9.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -8.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  7  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13  5  1  0     0  0
 14  8  1  0     0  0
 15 16  1  0     0  0
 16  6  1  0     0  0
 17 18  1  0     0  0
 18  6  1  0     0  0
 19  8  2  0     0  0
 20 29  1  0     0  0
 21 22  1  0     0  0
 22 11  2  0     0  0
 23  4  1  0     0  0
 24 14  1  0     0  0
 25 21  1  0     0  0
 26  9  1  0     0  0
 27 13  2  0     0  0
 28 30  1  0     0  0
 29 31  2  0     0  0
 30 24  2  0     0  0
 31 24  1  0     0  0
 32 27  1  0     0  0
 12 21  2  0     0  0
  9 10  1  0     0  0
  7 15  1  0     0  0
 32 26  2  0     0  0
 20 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.07572071393812

><pIC50 value against TTDR00716>
6.07572071393812

$$$$

          11280714452D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    2.9042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.9833    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.0792   -4.3542    0.0000 O   0  5  0  0  0  0           0  0  0
    5.2292   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.5917    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.8542   -5.4917    0.0000 Li  0  3  0  0  0  0           0  0  0
    0.2542    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0083   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0083    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10 27  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  3  2  0     0  0
 14  1  2  0     0  0
 15  4  1  0     0  0
 16  2  2  0     0  0
 17 15  1  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20  7  1  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 11 23  1  6     0  0
 24 30  1  0     0  0
 25 31  1  0     0  0
 27 24  1  0     0  0
 28  7  2  0     0  0
 29 17  2  0     0  0
 30 21  1  0     0  0
 31 23  1  0     0  0
 32 15  2  0     0  0
 33 20  1  0     0  0
 34 20  2  0     0  0
 35 25  1  0     0  0
 36 28  1  0     0  0
 37 38  2  0     0  0
 38 32  1  0     0  0
 39 36  2  0     0  0
 13 22  1  0     0  0
 34 39  1  0     0  0
  4  8  2  0     0  0
 37 29  1  0     0  0
M  CHG  2  18  -1  26   1
M  END

><pIC50 value against TTDC00065>
7.72124639904717

><pIC50 value against TTDR00716>
7.72124639904717

$$$$

          11280715372D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    6.9792   -0.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1167   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -1.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -3.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -2.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8792   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 19  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 15  1  0     0  0
  9  3  1  0     0  0
 10 17  3  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  6  1  0     0  0
 14 11  1  0     0  0
 15  4  2  0     0  0
 16  7  2  0     0  0
 17 21  1  0     0  0
 18  3  1  0     0  0
 19 12  1  0     0  0
 20  2  2  0     0  0
 21 25  2  0     0  0
 22 18  1  0     0  0
 23 16  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28  7  1  0     0  0
 29 23  1  0     0  0
 30 28  2  0     0  0
 31 11  2  0     0  0
 32 14  2  0     0  0
 33 30  1  0     0  0
 34 29  1  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 13 14  1  0     0  0
 33 23  2  0     0  0
 32 35  1  0     0  0
  8  9  2  0     0  0
 24 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.22184874961636

><pIC50 value against TTDR00716>
8.22184874961636

$$$$

          11280715402D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15  6  2  0     0  0
 16  8  2  0     0  0
 17 12  2  0     0  0
 18  9  1  0     0  0
 19  9  2  0     0  0
 20 13  1  0     0  0
 21 13  1  0     0  0
 22 14  2  0     0  0
 23 15  1  0     0  0
 24 23  2  0     0  0
 25 28  2  0     0  0
 26 19  1  0     0  0
 27 18  2  0     0  0
 28 22  1  0     0  0
 29 26  2  0     0  0
  8  3  1  0     0  0
 16 24  1  0     0  0
 29 27  1  0     0  0
 17 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.16494389827988

><pIC50 value against TTDR00716>
6.16494389827988

$$$$

          11280715352D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -2.5500    0.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0292    1.9208    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8458    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6125    1.9083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6208   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.4333    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    1.9333    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2 23  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 21  2  0     0  0
  6 11  2  0     0  0
  7 14  1  0     0  0
  8 22  2  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 26  2  0     0  0
 13 15  3  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16  3  2  0     0  0
 17  7  1  0     0  0
 18  1  1  0     0  0
 19  9  1  0     0  0
 20 28  2  0     0  0
 21 19  1  0     0  0
 22 25  1  0     0  0
 23 27  1  0     0  0
 24  4  2  0     0  0
 25 18  1  0     0  0
 26 30  1  0     0  0
 27  7  1  0     0  0
 28 29  1  0     0  0
 29 19  2  0     0  0
 30 25  2  0     0  0
 31 20  1  0     0  0
  6 16  1  0     0  0
 12  8  1  0     0  0
  2  4  1  0     0  0
  5 10  1  0     0  0
  5 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.52287874528034

><pIC50 value against TTDR00716>
9.52287874528034

$$$$

          11280715432D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.8542    0.1333    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2833   -1.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1417    0.5458    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4292    0.1458    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0083   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -3.1542    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3083   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2958   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583    0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1417   -0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9 18  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14 19  3  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  1  1  0     0  0
 18  5  2  0     0  0
 19 23  1  0     0  0
 20  6  2  0     0  0
 21  3  1  0     0  0
 22  7  2  0     0  0
 23 22  1  0     0  0
 24 23  2  0     0  0
 25 21  1  0     0  0
 26  8  1  0     0  0
 27 17  2  0     0  0
 28 17  1  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 28  2  0     0  0
 32 27  1  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 35 32  2  0     0  0
  6  2  1  0     0  0
 36 34  2  0     0  0
 24 20  1  0     0  0
  9 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.52287874528034

><pIC50 value against TTDR00716>
8.52287874528034

$$$$

          11280714452D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    3.9417   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6167   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0542    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -3.7375    0.0000 O   0  5  0  0  0  0           0  0  0
    6.2667   -2.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2458   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -0.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1792   -4.1625    0.0000 S   0  0  0  0  0  0           0  0  0
    7.2292   -4.4292    0.0000 Li  0  3  0  0  0  0           0  0  0
    1.2917    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10 32  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 15  1  0     0  0
 23 22  2  0     0  0
 24 28  2  0     0  0
 11 25  1  6     0  0
 26 34  1  0     0  0
 27 20  2  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30 35  1  0     0  0
 32 26  1  0     0  0
 33  7  2  0     0  0
 34 22  1  0     0  0
 35 25  1  0     0  0
 36 19  1  0     0  0
 37 19  2  0     0  0
 38 30  1  0     0  0
 39 33  1  0     0  0
 40 39  2  0     0  0
 13 23  1  0     0  0
 37 40  1  0     0  0
  4  8  2  0     0  0
 27 24  1  0     0  0
M  CHG  2  17  -1  31   1
M  END

><pIC50 value against TTDC00065>
10

><pIC50 value against TTDR00716>
10

$$$$

          11280715252D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -2.0083    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    1.6375    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9083    2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2958    1.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875    0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3125    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    3.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5708   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0958    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5 13  2  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 12  3  0     0  0
  9 11  3  0     0  0
 10  1  2  0     0  0
 11 18  1  0     0  0
 12 22  1  0     0  0
 13 16  1  0     0  0
 14  4  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18 23  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 19  2  0     0  0
 24 21  2  0     0  0
 25 20  1  0     0  0
 26  2  1  0     0  0
 27 17  2  0     0  0
 28 17  1  0     0  0
 29 28  2  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
  7  3  2  0     0  0
 22 25  2  0     0  0
 15 18  2  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.88605664769316

><pIC50 value against TTDR00716>
8.88605664769316

$$$$

          11280715392D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    4.2917   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8875   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2000   -3.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -7.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6375   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5542   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 23  2  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19 16  1  0     0  0
 20  7  1  0     0  0
 21 10  1  0     0  0
 22 27  2  0     0  0
 23 28  1  0     0  0
 24 26  1  0     0  0
 25 11  1  0     0  0
 26  8  2  0     0  0
 27 25  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30  9  2  0     0  0
 31 19  1  0     0  0
 32 19  1  0     0  0
 33 10  1  0     0  0
 34 33  2  0     0  0
 21 20  1  0     0  0
  4 12  1  0     0  0
 30 34  1  0     0  0
 17 24  2  0     0  0
 16 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.61261017366127

><pIC50 value against TTDR00716>
5.61261017366127

$$$$

  SciTegic12011116202D

 30 29  0  0  1  0            999 V2000
    4.4167   -5.1625    0.0000 C   0  0
    3.3792   -5.1625    0.0000 N   0  0
    4.9292   -4.8625    0.0000 N   0  0
    3.9000   -4.8625    0.0000 C   0  0  1  0  0  0
    5.9667   -4.8542    0.0000 C   0  0
    2.8667   -4.8667    0.0000 C   0  0
    5.4500   -5.1542    0.0000 C   0  0  2  0  0  0
    1.8292   -4.8750    0.0000 N   0  0
    2.3500   -5.1667    0.0000 C   0  0  1  0  0  0
    4.4167   -5.7625    0.0000 O   0  0
    5.9625   -4.2542    0.0000 O   0  0
    1.3167   -5.1750    0.0000 C   0  0
    0.7917   -4.8750    0.0000 C   0  0  1  0  0  0
    3.8917   -4.2542    0.0000 C   0  0  2  0  0  0
    6.4792   -5.1500    0.0000 O   0  0
    2.3500   -5.7667    0.0000 C   0  0  1  0  0  0
    5.4500   -5.7542    0.0000 C   0  0
    0.2792   -5.1750    0.0000 N   0  0
    0.2667   -3.9750    0.0000 S   0  0
    5.9667   -6.6500    0.0000 S   0  0
    3.3792   -5.7625    0.0000 C   0  0
    0.7917   -4.2750    0.0000 C   0  0
    5.9667   -6.0500    0.0000 C   0  0
    6.4917   -6.9500    0.0000 C   0  0
    3.5917   -3.7417    0.0000 C   0  0
    2.8667   -6.0625    0.0000 C   0  0
    4.4125   -3.9625    0.0000 C   0  0
    1.8292   -6.0667    0.0000 C   0  0
    2.8667   -6.6625    0.0000 C   0  0
    3.8792   -3.2167    0.0000 C   0  0
  2  4  1  0
  3  1  1  0
  4  1  1  0
  5  7  1  0
  6  2  1  0
  7  3  1  0
  8  9  1  0
  9  6  1  0
 10  1  2  0
 11  5  2  0
 12  8  1  0
 13 12  1  0
  4 14  1  1
 15  5  1  0
  9 16  1  6
  7 17  1  6
 18 13  1  0
 19 22  1  0
 20 23  1  0
 21  2  1  0
 13 22  1  1
 23 17  1  0
 24 20  1  0
 25 14  1  0
 26 16  1  0
 14 27  1  6
 16 28  1  1
 29 26  1  0
 30 25  1  0
M  END

><pIC50 value against TTDC00065>
7.60205999132796

><pIC50 value against TTDR00716>
7.60205999132796

$$$$

          11280715162D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    7.4667   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7750   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1792   -2.6292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.7167   -2.5542    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9500   -1.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5667   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1792   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -6.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1625   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -5.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4250   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9167   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7250   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2875   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4292   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6042   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9 15  1  0     0  0
 10 23  2  0     0  0
 11 26  1  0     0  0
 12 16  3  0     0  0
 13  5  1  0     0  0
 14  1  2  0     0  0
 15  8  2  0     0  0
 16 11  1  0     0  0
  3 17  1  1     0  0
 18  9  1  0     0  0
 19 28  1  0     0  0
 20  2  2  0     0  0
 21 19  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 18  1  0     0  0
 25  8  1  0     0  0
 26 25  2  0     0  0
 27  4  1  0     0  0
 28 17  1  0     0  0
 29  3  1  0     0  0
  4 30  1  6     0  0
 31  5  1  0     0  0
 32  6  1  0     0  0
 33  6  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 36 24  2  0     0  0
 37 29  1  0     0  0
 38 37  1  0     0  0
  7 13  2  0     0  0
 11  9  2  0     0  0
 34 10  1  0     0  0
 38 33  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.74472749489669

><pIC50 value against TTDR00716>
9.74472749489669

$$$$

          11280714452D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    2.9042   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5833   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.5917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.9833    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5833   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -5.4250    0.0000 O   0  5  0  0  0  0           0  0  0
    5.2292   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -1.7625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4417   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -5.8500    0.0000 S   0  0  0  0  0  0           0  0  0
    6.5167   -5.6792    0.0000 Li  0  3  0  0  0  0           0  0  0
    0.2542    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0083   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0083   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 13  1  0     0  0
 10 12  1  0     0  0
 11 28  1  0     0  0
 12  6  1  0     0  0
 13 11  2  0     0  0
 14  4  2  0     0  0
 15  1  2  0     0  0
 16  3  2  0     0  0
 17  7  1  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20  8  1  0     0  0
 21 15  1  0     0  0
 22 21  2  0     0  0
 23 17  1  0     0  0
 12 24  1  6     0  0
 25 31  1  0     0  0
 26 32  1  0     0  0
 28 25  1  0     0  0
 29  7  2  0     0  0
 30  8  2  0     0  0
 31 21  1  0     0  0
 32 24  1  0     0  0
 33 20  1  0     0  0
 34 17  2  0     0  0
 35 20  2  0     0  0
 36 26  1  0     0  0
 37 29  1  0     0  0
 38 30  1  0     0  0
 39 37  2  0     0  0
 40 38  2  0     0  0
 14 22  1  0     0  0
 35 40  1  0     0  0
  2  9  2  0     0  0
 39 34  1  0     0  0
M  CHG  2  18  -1  27   1
M  END

><pIC50 value against TTDC00065>
8.20065945054642

><pIC50 value against TTDR00716>
8.20065945054642

$$$$

          11280715432D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    1.6542   -0.0042    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9417    0.4083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4875   -1.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2167    0.0000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2208   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -3.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -2.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4958   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625    0.8208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2375   -0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9375   -0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833    1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542    0.5583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6333    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    2.8833    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6333   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  2  1  0     0  0
  5 12  1  0     0  0
  6  7  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11 20  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15  4  1  0     0  0
 16  8  1  0     0  0
 17 21  3  0     0  0
 18  1  2  0     0  0
 19  1  2  0     0  0
 20  5  2  0     0  0
 21 27  1  0     0  0
 22  6  2  0     0  0
 23  7  2  0     0  0
 24 14  1  0     0  0
 25 14  2  0     0  0
 26 30  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 27  2  0     0  0
 30  9  2  0     0  0
 31  8  1  0     0  0
 32  9  1  0     0  0
 33 37  1  0     0  0
 34 28  1  0     0  0
 35 28  1  0     0  0
 36 28  1  0     0  0
 37 32  2  0     0  0
 33 26  2  0     0  0
  6  3  1  0     0  0
 29 22  1  0     0  0
 11 16  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.4089353929735

><pIC50 value against TTDR00716>
8.4089353929735

$$$$

          11280715392D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
   -0.3500   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0833   -1.2167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4875    0.5333    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0250    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -0.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6583   -1.0375    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2333    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292    0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6500    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0250    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6375   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958    1.1083    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.6917    1.5208    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4208   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9 22  1  0     0  0
 10 13  1  0     0  0
 11  5  2  0     0  0
 12  7  2  0     0  0
 13  1  1  0     0  0
 14 15  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17  4  1  0     0  0
 18  4  2  0     0  0
 19  8  2  0     0  0
 20 12  1  0     0  0
 21 11  1  0     0  0
 22 34  1  0     0  0
 23 33  1  0     0  0
 24 11  1  0     0  0
 25 12  1  0     0  0
 26  8  1  0     0  0
 27  6  2  0     0  0
 28 21  2  0     0  0
 29 31  1  0     0  0
 10 30  1  1     0  0
 31 16  2  0     0  0
 32 17  1  0     0  0
 33 32  1  0     0  0
 34 32  1  0     0  0
 35 28  1  0     0  0
 36 29  1  0     0  0
 37 38  1  0     0  0
 38 30  1  0     0  0
 39 37  1  0     0  0
  2 10  1  0     0  0
 24 25  1  0     0  0
 20 29  2  0     0  0
 28 27  1  0     0  0
  9 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.03621217265444

><pIC50 value against TTDR00716>
7.03621217265444

$$$$

          11280715262D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.4792    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    2.0375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7750    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    0.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9167    0.7958    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6958    2.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    1.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042    2.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9292   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1000    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    3.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -1.6792    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.2125   -1.6625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3500   -1.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.7125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 20  1  0     0  0
 12  1  1  0     0  0
 13 10  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16 12  3  0     0  0
 17 21  3  0     0  0
 18  9  1  0     0  0
 19 31  2  0     0  0
 20  7  2  0     0  0
 21 19  1  0     0  0
 22 23  2  0     0  0
 23 13  1  0     0  0
 24  8  2  0     0  0
 25  8  1  0     0  0
 26  5  2  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 28  1  0     0  0
 30 13  2  0     0  0
 31 30  1  0     0  0
 32  2  1  0     0  0
 33 22  1  0     0  0
 34 28  1  0     0  0
 35 27  1  0     0  0
 36  9  1  0     0  0
  4  2  1  0     0  0
 29 27  2  0     0  0
 19 22  1  0     0  0
 18 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.3767507096021

><pIC50 value against TTDR00716>
9.3767507096021

$$$$

          11280715022D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -1.6625   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3750   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250    1.5708    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6708   -1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8458   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.6208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6417   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0000   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4500    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    2.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1750    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 15  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8 12  3  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 22  1  0     0  0
 13  1  1  0     0  0
 14  3  2  0     0  0
 15 21  1  0     0  0
 16 20  1  0     0  0
 17 11  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 25  2  0     0  0
 23 13  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 23  1  0     0  0
 27 23  2  0     0  0
 28 18  2  0     0  0
 29 19  1  0     0  0
 30 19  2  0     0  0
 31 32  2  0     0  0
 32 28  1  0     0  0
  5  9  1  0     0  0
 24 22  1  0     0  0
  4 16  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.19382002601611

><pIC50 value against TTDR00716>
8.19382002601611

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    6.2167    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    2.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7917    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    1.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6542    1.0333    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0417    2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    1.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375    3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6292    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8500    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    3.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.4250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0167    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    3.5083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10 18  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 11  3  0     0  0
 16  8  1  0     0  0
 17 19  3  0     0  0
 18  7  2  0     0  0
 19 25  1  0     0  0
 20  5  2  0     0  0
 21  9  1  0     0  0
 22 12  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 28  1  0     0  0
 26  2  1  0     0  0
 27 22  2  0     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 30 27  1  0     0  0
 31  8  1  0     0  0
 32 12  2  0     0  0
 33 32  1  0     0  0
 34 33  2  0     0  0
 35 26  1  0     0  0
  3  2  1  0     0  0
 34 27  1  0     0  0
 29 25  2  0     0  0
 16 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.13667713987954

><pIC50 value against TTDR00716>
9.13667713987954

$$$$

          11280715392D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    3.9792   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -1.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5667   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.1292    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12 18  1  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15  6  2  0     0  0
 16  8  2  0     0  0
 17 23  1  0     0  0
 18 24  2  0     0  0
 19  9  2  0     0  0
 20  9  1  0     0  0
 21 13  1  0     0  0
 22 13  1  0     0  0
 23 14  2  0     0  0
 24 14  1  0     0  0
 25 15  1  0     0  0
 26 25  2  0     0  0
 27 20  2  0     0  0
 28 19  1  0     0  0
 29 27  1  0     0  0
  8  3  1  0     0  0
 16 26  1  0     0  0
 28 29  2  0     0  0
 17 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.38721614328026

><pIC50 value against TTDR00716>
7.38721614328026

$$$$

          11280714492D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    5.7667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -4.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.1792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  2  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  3  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11 12  2  0     0  0
 12  3  1  0     0  0
 13 10  1  0     0  0
 14  9  2  0     0  0
 15 13  1  0     0  0
 16  5  2  0     0  0
 17 13  2  0     0  0
 18 14  1  0     0  0
 19  9  1  0     0  0
 20 14  1  0     0  0
 21 19  2  0     0  0
 22 21  1  0     0  0
 17 16  1  0     0  0
 20 22  2  0     0  0
 11  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.38721614328026

><pIC50 value against TTDR00716>
7.38721614328026

$$$$

          11280715262D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    5.0250    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    1.7708    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6042    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083    0.5958    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4625    0.5250    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1500    1.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7375    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417    2.6083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    3.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9250    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.1708   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10 18  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 11  3  0     0  0
 16  8  1  0     0  0
 17 19  3  0     0  0
 18  7  2  0     0  0
 19 25  1  0     0  0
 20  5  2  0     0  0
 21  9  1  0     0  0
 22 12  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 28  1  0     0  0
 26  2  1  0     0  0
 27 22  2  0     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 30 27  1  0     0  0
 31  8  1  0     0  0
 32 12  2  0     0  0
 33 32  1  0     0  0
 34 33  2  0     0  0
  3  2  1  0     0  0
 34 27  1  0     0  0
 29 25  2  0     0  0
 16 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.29242982390206

><pIC50 value against TTDR00716>
9.29242982390206

$$$$

          11280715112D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.4167   -6.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -6.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6875   -5.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4000   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -7.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6500   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9750   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -6.0000    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  5  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12 15  2  0     0  0
 13 14  2  0     0  0
 14 17  1  0     0  0
 15 16  1  0     0  0
 16 18  1  0     0  0
 17 19  1  0     0  0
 18  9  1  0     0  0
 19 12  1  0     0  0
 20 13  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
  4  5  1  0     0  0
  7  9  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.04575749056067

><pIC50 value against TTDR00716>
5.04575749056067

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    2.1625   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2000   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5333   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8 13  1  0     0  0
  9 14  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12 11  2  0     0  0
 13  9  2  0     0  0
 14  3  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 10  2  0     0  0
 18  4  2  0     0  0
 19 10  1  0     0  0
 20 18  1  0     0  0
 21 20  2  0     0  0
 22 16  1  0     0  0
 23 16  2  0     0  0
 24 17  1  0     0  0
 25 19  2  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
  7  3  1  0     0  0
 27 29  1  0     0  0
 21 17  1  0     0  0
 12  8  1  0     0  0
 24 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.93930215964639

><pIC50 value against TTDR00716>
6.93930215964639

$$$$

          11280715132D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
    3.6917   -6.8417    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -6.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -7.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542   -6.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.7000   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  1     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9 10  1  0     0  0
 10 19  1  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13  7  2  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 29  1  0     0  0
 17  8  1  0     0  0
 18 17  2  0     0  0
 19 33  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 11  2  0     0  0
 24 10  2  0     0  0
 25  3  1  0     0  0
 26  3  1  0     0  0
 27 11  1  0     0  0
 28  6  1  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31  7  1  0     0  0
 32 23  1  0     0  0
 33 36  1  0     0  0
 34 18  1  0     0  0
 35 25  1  0     0  0
 36 26  1  0     0  0
 37 32  1  0     0  0
 38 12  1  0     0  0
 39 12  1  0     0  0
 33 35  1  0     0  0
 30 16  1  0     0  0
 20 27  1  0     0  0
 28 32  2  0     0  0
 13 18  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.10790539730952

><pIC50 value against TTDR00716>
8.10790539730952

$$$$

          11280715502D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   -0.2338  -10.3509    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0468  -11.1580    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7442  -11.3956    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3647   -9.7896    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3475  -10.8276    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1556  -10.0258    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6658   -9.3658    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1089  -11.1808    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4933   -9.3515    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0166   -9.9968    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8450  -10.8065    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4633  -11.3598    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2493  -11.1013    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4202  -10.2857    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7998   -9.7377    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1089  -12.0041    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4050  -12.4211    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4115  -13.2424    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1352  -13.6443    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8440  -13.2205    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8318  -12.3996    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1352  -14.4675    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8509  -14.8823    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0202  -10.1140    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.2007  -10.0249    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5543  -13.6322    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5543  -14.4534    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2741  -13.2174    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9858  -13.6275    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6976  -13.2150    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4044  -13.6304    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1187  -13.2210    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1209  -12.3964    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4037  -11.9837    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6938  -12.3967    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4260  -14.8804    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7116  -14.4713    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2952  -15.1803    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1184  -13.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0042  -14.0577    0.0000 C   0  0  0  0  0  0           0  0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 36 37  1  0     0  0
 19 20  1  0     0  0
 37 38  1  0     0  0
 20 21  1  0     0  0
 37 39  1  0     0  0
  4  1  1  0     0  0
 37 40  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.92081875395237

><pIC50 value against TTDR00716>
7.92081875395237

$$$$

          11280715502D 1   1.00000     0.00000     0

 36 36  0     1  0            999 V2000
   -3.6125  -13.0917    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.6167  -12.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3249  -13.5078    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3332  -11.8578    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.8960  -13.5006    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8918  -14.3255    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1836  -13.0844    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4670  -13.4933    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7547  -13.0772    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4629  -14.3183    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1752  -14.7344    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7463  -14.7272    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7588  -12.2522    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0381  -13.4861    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6743  -13.0700    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3908  -13.4789    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1032  -13.0628    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3950  -14.3039    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.0792  -11.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2984  -10.8466    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2917  -10.2561    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0999  -10.4722    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3146  -11.2843    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7230  -11.8713    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6841   -9.8897    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0957  -10.6346    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8197  -13.4717    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5321  -13.0556    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2487  -13.4645    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5280  -12.2306    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8239  -14.2967    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1115  -14.7128    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1157  -15.5378    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4033  -15.9539    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0779   -9.4593    0.0000 C   0  0  0  0  0  0           0  0  0
  1  5  1  0     0  0
 15 19  1  0     0  0
  8 10  1  6     0  0
 19 20  1  0     0  0
  1  3  1  0     0  0
 20 21  2  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 10 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  1     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  9 13  2  0     0  0
 23 26  1  0     0  0
  5  7  1  0     0  0
 21 27  1  0     0  0
  9 14  1  0     0  0
 17 28  1  0     0  0
  2  4  1  0     0  0
 28 29  1  0     0  0
 15 14  1  6     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 29 31  2  0     0  0
 15 16  1  0     0  0
 28 32  1  6     0  0
 32 33  1  0     0  0
 16 17  1  0     0  0
 33 34  1  0     0  0
  8  9  1  0     0  0
 34 35  1  0     0  0
 16 18  2  0     0  0
 22 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.36653154442041

><pIC50 value against TTDR00716>
5.36653154442041

$$$$

          11280714582D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    6.0167   -2.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -2.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667   -1.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1417   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5417   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -4.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -1.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.2292   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -4.9292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3042   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7167   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1042   -6.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -0.3750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9167   -6.3375    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -1.0500    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  7  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12 15  1  0     0  0
 13  8  1  0     0  0
 14 13  2  0     0  0
 15  9  1  0     0  0
 16  2  2  0     0  0
 17  5  2  0     0  0
 18  6  2  0     0  0
 19 12  2  0     0  0
  7 20  1  6     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23  4  1  0     0  0
 15 24  1  6     0  0
 25 27  1  0     0  0
 26 30  1  0     0  0
 11 27  1  1     0  0
 28 13  1  0     0  0
 29 14  1  0     0  0
 30 24  1  0     0  0
 31 26  1  0     0  0
 32 20  1  0     0  0
 33 20  1  0     0  0
 34 35  1  0     0  0
 35 28  2  0     0  0
 10 14  1  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.30102999566398

><pIC50 value against TTDR00716>
8.30102999566398

$$$$

          11280715132D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    6.1500   -1.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4375   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -1.9167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5875   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5750   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0125   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4375   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7292   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5792   -2.3417    0.0000 C   0  0  1  0  0  0           0  0  0
    9.0125   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3000   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500   -2.3500    0.0000 S   0  0  0  0  0  0           0  0  0
    9.0125   -1.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8542    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7250   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792    0.1458    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  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  3  8  1  1     0  0
  9  6  1  0     0  0
 10 13  1  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  7  1  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16 10  2  0     0  0
 17  9  1  0     0  0
  6 18  1  1     0  0
 19 17  1  0     0  0
 20 10  1  0     0  0
 13 21  1  1     0  0
 19 22  1  1     0  0
 23 27  1  0     0  0
 24 28  1  0     0  0
 25 11  1  0     0  0
 26 12  1  0     0  0
 27 19  1  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30 18  1  0     0  0
 31 18  1  0     0  0
 32 25  2  0     0  0
 33 32  1  0     0  0
  8 12  1  0     0  0
 26 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.22184874961636

><pIC50 value against TTDR00716>
9.22184874961636

$$$$

          11280715402D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.6792   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1167   -4.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042   -3.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5875   -3.9125    0.0000 N   0  3  0  0  0  0           0  0  0
    6.3417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0667   -4.1875    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1417   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9917   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -0.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6375   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 11  2  0     0  0
  6  2  1  0     0  0
  7 20  1  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  8  2  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 16  1  0     0  0
 24 25  1  0     0  0
 25 12  2  0     0  0
 26 31  2  0     0  0
 27 24  1  0     0  0
 28  3  1  0     0  0
 29  3  1  0     0  0
 30 10  2  0     0  0
 31 30  1  0     0  0
 32 13  2  0     0  0
 33 16  1  0     0  0
 34 33  2  0     0  0
  7 19  1  0     0  0
 26  5  1  0     0  0
 23 22  1  0     0  0
 32 34  1  0     0  0
 21 24  2  0     0  0
M  CHG  2   5   1  14  -1
M  END

><pIC50 value against TTDC00065>
5.89962945488244

><pIC50 value against TTDR00716>
5.89962945488244

$$$$

          11280715402D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    6.5500   -5.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -3.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -3.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5875   -4.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0417   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -3.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9917   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -2.3292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9542   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -4.7542    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  1  0     0  0
  7 10  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10 19  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18 12  2  0     0  0
 19 22  1  0     0  0
 20 11  1  0     0  0
 21 20  1  0     0  0
 22 11  1  0     0  0
 23 13  1  0     0  0
 24  8  2  0     0  0
 25 13  1  0     0  0
 26 18  1  0     0  0
 27 28  1  0     0  0
 28 14  2  0     0  0
 29 27  1  0     0  0
 30  5  1  0     0  0
 31  4  1  0     0  0
 32 15  2  0     0  0
 33 18  1  0     0  0
 34 33  2  0     0  0
 35 30  2  0     0  0
 36 31  2  0     0  0
  5  4  2  0     0  0
 36 35  1  0     0  0
 21 10  1  0     0  0
 26 25  1  0     0  0
 32 34  1  0     0  0
 23 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.08618614761628

><pIC50 value against TTDR00716>
6.08618614761628

$$$$

          11280715222D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6875   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6875   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 10 20  1  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13 18  3  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  9  1  0     0  0
 17 16  2  0     0  0
 18 23  1  0     0  0
 19  7  1  0     0  0
 20  9  2  0     0  0
 21  5  1  0     0  0
  4 22  1  6     0  0
 23 21  2  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 11  1  0     0  0
 27 11  1  0     0  0
 28 25  2  0     0  0
 29 25  1  0     0  0
 30 28  1  0     0  0
 31 29  2  0     0  0
 32 31  1  0     0  0
  7  3  1  0     0  0
 24 19  2  0     0  0
 30 32  2  0     0  0
 10 17  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.54515513999149

><pIC50 value against TTDR00716>
8.54515513999149

$$$$

          11280715202D 1   1.00000     0.00000     0

 47 50  0     1  0            999 V2000
   -1.2750   -2.4750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7958   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0958   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.6250    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3375   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333   -1.0667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9125   -6.1167    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.8583   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  2  0     0  0
  5  3  1  0     0  0
  6 20  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  6  1  0     0  0
 11 15  1  0     0  0
 12 16  1  0     0  0
 13  7  1  0     0  0
 14  2  2  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17 12  2  0     0  0
 18  1  1  0     0  0
 19 13  1  0     0  0
 20  9  1  0     0  0
 21  5  2  0     0  0
 22  6  2  0     0  0
 23 11  2  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 13 26  1  6     0  0
 27 11  1  0     0  0
 28 34  2  0     0  0
 15 29  1  6     0  0
 30 28  1  0     0  0
 31 39  1  0     0  0
 32 25  1  0     0  0
 33 25  2  0     0  0
 34 33  1  0     0  0
 35 32  2  0     0  0
 36 12  1  0     0  0
 37 36  2  0     0  0
 38 17  1  0     0  0
 39 29  1  0     0  0
 40 37  1  0     0  0
 41 24  1  0     0  0
 42 26  1  0     0  0
 43 31  1  0     0  0
 44 26  1  0     0  0
 45 42  1  0     0  0
 46 38  2  0     0  0
 47 46  1  0     0  0
 14  4  1  0     0  0
 35 28  1  0     0  0
 24 40  2  0     0  0
 47 41  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.34678748622466

><pIC50 value against TTDR00716>
9.34678748622466

$$$$

          11280715132D 1   1.00000     0.00000     0

 40 44  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -7.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.6875   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9042   -8.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 25  1  0     0  0
  9 22  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
  1 14  1  1     0  0
 15  7  1  0     0  0
 16 33  1  0     0  0
 17 15  2  0     0  0
 18 10  1  0     0  0
 19  7  1  0     0  0
 20  4  2  0     0  0
 21 30  1  0     0  0
 22 31  1  0     0  0
 23 11  2  0     0  0
 24 10  2  0     0  0
 25 39  1  0     0  0
 26 38  1  0     0  0
 27 11  1  0     0  0
 28 16  2  0     0  0
 29  5  1  0     0  0
 30 14  1  0     0  0
 31 14  1  0     0  0
 32  6  1  0     0  0
 33 13  1  0     0  0
 34 23  1  0     0  0
 35 18  1  0     0  0
 36 17  1  0     0  0
 37 16  1  0     0  0
 38 35  1  0     0  0
 39 35  1  0     0  0
 40 34  1  0     0  0
 21  9  1  0     0  0
 27 19  1  0     0  0
 34 29  2  0     0  0
 17 12  1  0     0  0
  8 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.09691001300806

><pIC50 value against TTDR00716>
9.09691001300806

$$$$

          11280715342D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    3.7292   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -3.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9167   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -5.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2292   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -3.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -6.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9917   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    0.1083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1375   -0.0417    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.7917   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 17  1  0     0  0
  8  9  1  0     0  0
  9 23  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  3  2  0     0  0
 13  4  2  0     0  0
 14 10  3  0     0  0
 15  2  2  0     0  0
 16  4  1  0     0  0
 17 25  1  0     0  0
 18 24  1  0     0  0
 19  8  2  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 34  1  0     0  0
 23 35  1  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26 13  1  0     0  0
 27 12  1  0     0  0
 28  8  1  0     0  0
 29  6  2  0     0  0
 30 20  2  0     0  0
 31 33  1  0     0  0
 32 15  1  0     0  0
 33 16  2  0     0  0
 34 38  1  0     0  0
 35 38  1  0     0  0
 36 31  1  0     0  0
 37 30  1  0     0  0
 38 32  1  0     0  0
 18  7  1  0     0  0
 27 26  1  0     0  0
 21 31  2  0     0  0
 30 29  1  0     0  0
 22  9  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.22184874961636

><pIC50 value against TTDR00716>
8.22184874961636

$$$$

          11280715352D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    4.6417   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -4.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2000   -3.3917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3125   -1.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9750   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -4.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542   -6.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0125   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5750   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -0.1542    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.6625    0.4125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.3792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  8  3  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 27  1  0     0  0
 24  7  2  0     0  0
 25 12  1  0     0  0
 26 32  1  0     0  0
 27 33  2  0     0  0
 28 17  2  0     0  0
 29 30  1  0     0  0
 30 14  2  0     0  0
 31 23  1  0     0  0
 32 25  2  0     0  0
 33 25  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
 36 31  1  0     0  0
 37 31  1  0     0  0
 15  6  1  0     0  0
 22 21  1  0     0  0
 18 29  2  0     0  0
 24 28  1  0     0  0
 23 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.82390874094432

><pIC50 value against TTDR00716>
6.82390874094432

$$$$

          11280715272D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    4.5542   -2.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2500   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0417   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -5.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9125   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -4.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -1.5125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  2  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10 19  1  0     0  0
 11  4  2  0     0  0
 12  3  1  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  5  2  0     0  0
 16  6  1  0     0  0
 17 27  2  0     0  0
 18 11  1  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21  7  1  0     0  0
 22 23  1  0     0  0
 23  8  2  0     0  0
 24 22  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29  9  2  0     0  0
 30 11  1  0     0  0
 31 30  2  0     0  0
 18 16  1  0     0  0
 10 20  1  0     0  0
 29 31  1  0     0  0
 14 22  2  0     0  0
 17 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.03621217265444

><pIC50 value against TTDR00716>
5.03621217265444

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    2.6417   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7417   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.4875    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5917   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0667   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 17  1  0     0  0
  6 10  1  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9 11  3  0     0  0
 10  5  2  0     0  0
 11 22  1  0     0  0
 12  2  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  1  2  0     0  0
 17 18  1  0     0  0
 20 18  1  1     0  0
 19 14  1  0     0  0
 20 12  1  0     0  0
 21  7  1  0     0  0
 22 26  2  0     0  0
 23 13  1  0     0  0
 24  3  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 28 23  2  0     0  0
 29 30  1  0     0  0
 30 24  2  0     0  0
 20 19  1  0     0  0
 29 15  2  0     0  0
  6  8  2  0     0  0
 25 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.0087739243075

><pIC50 value against TTDR00716>
6.0087739243075

$$$$

          11280715172D 1   1.00000     0.00000     0

 25 22  0     0  0            999 V2000
    7.1292   -0.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8417   -0.5500    0.0000 P   0  0  3  0  0  0           0  0  0
    6.4167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -0.1292    0.0000 O   0  5  0  0  0  0           0  0  0
    8.4250   -1.1292    0.0000 O   0  5  0  0  0  0           0  0  0
    7.8375    0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -1.7917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8417   -1.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4125    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9917   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375   -1.4917    0.0000 Na  0  3  0  0  0  0           0  0  0
    9.8875    0.2583    0.0000 Na  0  3  0  0  0  0           0  0  0
    4.2792   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.2583    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  2  1  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12 15  2  0     0  0
 13 14  2  0     0  0
 14 17  1  0     0  0
 15 16  1  0     0  0
 16 20  1  0     0  0
 17 21  1  0     0  0
 20 11  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
 25 12  1  0     0  0
M  CHG  4   5  -1   6  -1  18   1  19   1
M  END

><pIC50 value against TTDC00065>
6.45593195564972

><pIC50 value against TTDR00716>
6.45593195564972

$$$$

          11280715272D 1   1.00000     0.00000     0

 44 43  0     1  0            999 V2000
    6.7542   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4667   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9125   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6125   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -3.0375    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1875   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
   11.0375   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -2.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4167   -2.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9917   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8917   -3.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0417   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1875   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -3.8625    0.0000 C   0  0  3  0  0  0           0  0  0
   11.7500   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3167   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2875   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -1.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7042   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14 18  1  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18 13  1  0     0  0
 19  8  2  0     0  0
 20 11  2  0     0  0
 10 21  1  1     0  0
 22 14  2  0     0  0
 23 26  2  0     0  0
 24 25  2  0     0  0
 25 32  1  0     0  0
 26 31  1  0     0  0
  9 27  1  6     0  0
 28 11  1  0     0  0
 29 13  1  0     0  0
  7 30  1  6     0  0
 31 34  1  0     0  0
 32 35  1  0     0  0
 33 30  1  0     0  0
 34 22  1  0     0  0
 35 23  1  0     0  0
 36 21  1  0     0  0
 37 22  1  0     0  0
 38 24  1  0     0  0
 39 24  1  0     0  0
 40 23  1  0     0  0
 41 27  1  0     0  0
 42 27  1  0     0  0
 43 36  1  0     0  0
 44 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.36653154442041

><pIC50 value against TTDR00716>
5.36653154442041

$$$$

          11280714552D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    1.1000   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1500   -3.9542    0.0000 N   0  3  0  0  0  0           0  0  0
    1.0750   -3.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0667   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -3.4917    0.0000 O   0  5  0  0  0  0           0  0  0
    1.5792   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6042   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -1.3292    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.1333   -1.3750    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.1042   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 25  2  0     0  0
  6 14  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14 20  1  0     0  0
 15 19  1  0     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23  4  1  0     0  0
 24 32  2  0     0  0
 25 33  1  0     0  0
 26 16  1  0     0  0
 27 29  1  0     0  0
 28 13  1  0     0  0
 29 11  2  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 28  2  0     0  0
 15  6  1  0     0  0
 21 22  1  0     0  0
 17 27  2  0     0  0
 23 26  2  0     0  0
 24  5  1  0     0  0
M  CHG  2   5   1  12  -1
M  END

><pIC50 value against TTDC00065>
7.2839966563652

><pIC50 value against TTDR00716>
7.2839966563652

$$$$

          11280715282D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 29  1  0     0  0
 22  4  1  0     0  0
 23 14  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 23  1  0     0  0
 27 11  1  0     0  0
 28 24  1  0     0  0
 29 33  2  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 31  1  0     0  0
  5 13  1  0     0  0
 19 20  1  0     0  0
 15 24  2  0     0  0
 23 22  2  0     0  0
 21 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.88605664769316

><pIC50 value against TTDR00716>
5.88605664769316

$$$$

          11280714452D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    3.6542   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3292   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8333   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -4.2542    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2333    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292   -5.0792    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.8333   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -0.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -5.5042    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.1208   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -5.6167    0.0000 Li  0  3  0  0  0  0           0  0  0
    1.0042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 13  1  0     0  0
 10 12  1  0     0  0
 11 28  1  0     0  0
 12  6  1  0     0  0
 13 11  2  0     0  0
 14  4  2  0     0  0
 15  1  2  0     0  0
 16  3  2  0     0  0
 17 10  1  0     0  0
 18  7  1  0     0  0
 19 10  2  0     0  0
 20  8  1  0     0  0
 21 15  1  0     0  0
 22 21  2  0     0  0
 12 23  1  6     0  0
 24 31  1  0     0  0
 25 32  1  0     0  0
 26 18  1  0     0  0
 28 24  1  0     0  0
 29  7  2  0     0  0
 30  8  2  0     0  0
 31 21  1  0     0  0
 32 23  1  0     0  0
 33 20  1  0     0  0
 34 18  2  0     0  0
 35 20  2  0     0  0
 36 25  1  0     0  0
 37 26  1  0     0  0
 38 29  1  0     0  0
 39 30  1  0     0  0
 40 39  2  0     0  0
 41 38  2  0     0  0
 14 22  1  0     0  0
 40 35  1  0     0  0
  2  9  2  0     0  0
 41 34  1  0     0  0
M  CHG  2  17  -1  27   1
M  END

><pIC50 value against TTDC00065>
7.69897000433602

><pIC50 value against TTDR00716>
7.69897000433602

$$$$

          11280715142D 1   1.00000     0.00000     0

 28 28  0     1  0            999 V2000
    7.5417    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625    0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.5375    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2417    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750    0.1250    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3750    2.7833    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8292    0.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8292    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292    3.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917    1.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8292    0.1250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4042    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9750   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    1.7750    0.0000 S   0  0  0  0  0  0           0  0  0
    9.6917   -1.9375    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5417    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 17  1  0     0  0
  4  7  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
  9 10  1  1     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13  3  2  0     0  0
 14  6  2  0     0  0
 15  4  2  0     0  0
 16 14  1  0     0  0
 17 26  1  0     0  0
 18  5  1  0     0  0
 19  4  1  0     0  0
  7 20  1  6     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
  5 23  1  1     0  0
 24 20  1  0     0  0
 25  9  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 12 16  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.09691001300806

><pIC50 value against TTDR00716>
8.09691001300806

$$$$

          11280715262D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -1.4333   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7583   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    0.2750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -5.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6958    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -0.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.5208   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12 17  1  0     0  0
 13 16  1  0     0  0
 14  7  1  0     0  0
 15  4  2  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 28  2  0     0  0
 20  8  1  0     0  0
 21 22  1  0     0  0
 22  9  2  0     0  0
 23 10  1  0     0  0
 24 21  1  0     0  0
 25  5  1  0     0  0
 26 31  1  0     0  0
 27 29  2  0     0  0
 28 30  1  0     0  0
 29 23  1  0     0  0
 30 23  2  0     0  0
 31 25  2  0     0  0
  3 13  1  0     0  0
 20 18  1  0     0  0
 26 11  2  0     0  0
 14 21  2  0     0  0
 19 27  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.63827216398241

><pIC50 value against TTDR00716>
5.63827216398241

$$$$

          11280715022D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    1.3125   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6417   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0500   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.0458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0250   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4167   -4.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625    0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5292   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 17  1  0     0  0
  7  2  2  0     0  0
  8 10  1  0     0  0
  9 13  3  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13 22  1  0     0  0
 14 18  1  0     0  0
 15  5  2  0     0  0
 16 20  1  0     0  0
 17 21  1  0     0  0
 18 11  1  0     0  0
 19 14  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22 25  2  0     0  0
 23 12  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 23  1  0     0  0
 27 23  2  0     0  0
 28 19  1  0     0  0
 29  4  1  0     0  0
 30 14  2  0     0  0
 31 19  2  0     0  0
 32 28  1  0     0  0
 33 32  1  0     0  0
 34 30  1  0     0  0
 35 34  2  0     0  0
  7  3  1  0     0  0
 24 22  1  0     0  0
  6 16  1  0     0  0
 35 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.94692155651658

><pIC50 value against TTDR00716>
8.94692155651658

$$$$

          11280715372D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    6.3500    0.6333    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -0.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1542    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -1.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4000   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667    1.4875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.4500   -1.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    1.6208    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  6  1  0     0  0
  6 17  1  0     0  0
  7 15  1  0     0  0
  8  3  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12 16  3  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15  6  2  0     0  0
 16 25  1  0     0  0
 17  8  1  0     0  0
 18  2  2  0     0  0
 19  5  1  0     0  0
 20 24  1  0     0  0
 21 14  2  0     0  0
 22 13  1  0     0  0
 23 21  1  0     0  0
 24 11  1  0     0  0
 25 30  2  0     0  0
 26 19  1  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33  9  1  0     0  0
 34 20  1  0     0  0
 35 33  2  0     0  0
 36 34  2  0     0  0
 20  9  2  0     0  0
 23 22  2  0     0  0
 35 36  1  0     0  0
  7 10  2  0     0  0
 29 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.49485002168009

><pIC50 value against TTDR00716>
7.49485002168009

$$$$

          11280714542D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -0.5958   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3125   -1.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7042   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5500   -1.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1208   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.6708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.5458   -4.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4083   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  3  1  0     0  0
  6  9  2  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9 19  1  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12 15  1  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15  1  2  0     0  0
 16  3  1  0     0  0
 17  5  1  0     0  0
 18 13  2  0     0  0
 19 17  2  0     0  0
 20  8  1  0     0  0
 21  3  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 18  1  0     0  0
 25 26  1  0     0  0
 26 23  2  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30  7  1  0     0  0
 31 13  1  0     0  0
 32 31  2  0     0  0
 33 32  1  0     0  0
 14 12  2  0     0  0
 25 27  2  0     0  0
  4  9  1  0     0  0
 10  8  2  0     0  0
 33 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.45593195564972

><pIC50 value against TTDR00716>
8.45593195564972

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -0.9583    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4458    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6750   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5750   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6958    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2000    0.0000 O   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
   -0.7708    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    1.5333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4417   -1.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 13  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12  3  1  0     0  0
 13 14  1  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16  7  1  0     0  0
 17  5  2  0     0  0
 18 25  1  0     0  0
 19  7  1  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22  8  2  0     0  0
 23 21  1  0     0  0
 24 11  1  0     0  0
 25 24  1  0     0  0
 26 31  1  0     0  0
 27  9  2  0     0  0
 28 10  1  0     0  0
 29 24  1  0     0  0
 30 28  2  0     0  0
 31 29  1  0     0  0
 20 19  1  0     0  0
  4 15  1  0     0  0
 30 27  1  0     0  0
 16 21  2  0     0  0
 26 18  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.95860731484178

><pIC50 value against TTDR00716>
5.95860731484178

$$$$

          11280715252D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    5.9917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -10.4000    0.0000 N   0  3  0  0  0  0           0  0  0
    5.2542   -6.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5125   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -4.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5917   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -5.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9625  -11.2250    0.0000 O   0  5  0  0  0  0           0  0  0
    4.3250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -7.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8375   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -9.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -3.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9667   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.3875    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  1  2  0     0  0
  5  2  2  0     0  0
  6 28  1  0     0  0
  7 22  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10 11  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  2  1  0     0  0
 14 13  2  0     0  0
 15  8  2  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18  8  1  0     0  0
 19  9  1  0     0  0
 20  4  1  0     0  0
 21 25  1  0     0  0
 22 26  1  0     0  0
 23  9  2  0     0  0
 24 20  1  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 31  1  0     0  0
 28 32  2  0     0  0
 29 10  1  0     0  0
 30 19  1  0     0  0
 31 30  2  0     0  0
 32 30  1  0     0  0
 33 15  1  0     0  0
 34 18  2  0     0  0
 35 34  1  0     0  0
 24 18  1  0     0  0
 10  5  1  0     0  0
 12 14  1  0     0  0
  7 21  1  0     0  0
 33 35  2  0     0  0
 27  6  2  0     0  0
M  CHG  2   6   1  17  -1
M  END

><pIC50 value against TTDC00065>
7.3767507096021

><pIC50 value against TTDR00716>
7.3767507096021

$$$$

          11280714512D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    2.5750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0375   -0.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5750    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1375   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583    3.9833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0000   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 16  1  0     0  0
  8  2  1  0     0  0
  9 20  1  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12 14  3  0     0  0
 13 15  3  0     0  0
 14  6  1  0     0  0
 15 24  1  0     0  0
 16  9  2  0     0  0
 17  3  1  0     0  0
 18 21  1  0     0  0
 19  8  1  0     0  0
 20 19  1  0     0  0
 21  6  1  0     0  0
 22  8  2  0     0  0
 23 11  1  0     0  0
 24 28  1  0     0  0
 25 17  1  0     0  0
 26  4  1  0     0  0
 27 29  1  0     0  0
 28 30  2  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 11  1  0     0  0
 32 26  2  0     0  0
 33 32  1  0     0  0
 34 23  1  0     0  0
 35 31  2  0     0  0
 36 35  1  0     0  0
  2 18  1  0     0  0
 23 33  2  0     0  0
 36 34  2  0     0  0
  7 10  2  0     0  0
 27 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.85387196432176

><pIC50 value against TTDR00716>
8.85387196432176

$$$$

          11280714492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    6.4917   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -2.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3125   -1.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0792   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000   -2.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3792   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -6.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3917   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5125   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  2  1  0     0  0
  6 11  2  0     0  0
  7 20  1  0     0  0
  8  4  1  0     0  0
  9 10  3  0     0  0
 10  8  1  0     0  0
 11  7  1  0     0  0
 12 18  1  0     0  0
 13  1  2  0     0  0
 14  5  2  0     0  0
 15  4  2  0     0  0
 16 17  2  0     0  0
 17  7  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 19  1  0     0  0
 21  8  2  0     0  0
 22 19  2  0     0  0
 23  2  1  0     0  0
 24  2  1  0     0  0
 25  3  1  0     0  0
 26  3  1  0     0  0
 27  5  1  0     0  0
 28 27  2  0     0  0
 29 28  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 32 26  1  0     0  0
 31 32  1  0     0  0
 18 29  2  0     0  0
 22 21  1  0     0  0
 16  6  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.53760200210104

><pIC50 value against TTDR00716>
8.53760200210104

$$$$

          11280715222D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    3.3542   -0.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6417   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.0917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2583   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -0.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3417    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6500   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4000    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1375   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167    0.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3667   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125    0.3875    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0542    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  3  5  1  1     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12 17  1  0     0  0
 13  4  1  0     0  0
 14 19  1  0     0  0
 15  9  1  0     0  0
 16 15  2  0     0  0
 17  4  2  0     0  0
 18 13  2  0     0  0
 19 10  1  0     0  0
 20  2  2  0     0  0
 21  5  2  0     0  0
 22  6  2  0     0  0
 23 14  2  0     0  0
  8 24  1  1     0  0
 25 14  1  0     0  0
 19 26  1  1     0  0
 27 30  1  0     0  0
 28 15  1  0     0  0
 29 16  1  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 28  2  0     0  0
 35 34  1  0     0  0
 16 11  1  0     0  0
 29 35  2  0     0  0
 18 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.07572071393812

><pIC50 value against TTDR00716>
7.07572071393812

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -2.6000   -0.6417    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.1583   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -0.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0875   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -1.2292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1958   -2.3917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0500   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -1.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6208   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0083    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3208   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.7542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4208    0.3458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.9083   -0.0667    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.1833   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -1.5167    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
  1  5  1  1     0  0
  6 14  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10 26  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14 15  1  0     0  0
 15  5  1  0     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19  7  2  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  3  2  0     0  0
 23 18  2  0     0  0
 24 27  1  0     0  0
 25 31  1  0     0  0
 26 32  1  0     0  0
 27 11  2  0     0  0
 28 12  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 32 28  1  0     0  0
 33 10  1  0     0  0
  6 16  1  0     0  0
 20 21  1  0     0  0
 17 24  2  0     0  0
 22 23  1  0     0  0
 25 10  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.26760624017703

><pIC50 value against TTDR00716>
7.26760624017703

$$$$

          11280715512D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.5172    0.3794    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8213    1.6151    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0156    1.7926    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5977    1.0812    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1452    0.4639    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9013    0.7939    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6279    1.4420    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8055    2.4397    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7732    4.0864    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0641    3.6561    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0826    2.8335    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4957    3.6866    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5099    2.8641    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2281    2.4669    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9325    2.8910    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9143    3.7164    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1957    4.1099    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7673    1.0839    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6856    2.5489    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9676   -0.3419    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3498    0.3662    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1967   -0.3876    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3886   -0.5759    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3239   -1.4175    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0841   -1.7259    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6244   -1.0952    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6127    0.3761    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3302    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0396    0.3611    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7567    0.7677    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7633    1.5935    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0468    2.0112    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3326    1.6024    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4673    0.3499    0.0000 Br  0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  8 13  2  0     0  0
 30 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.43179827593301

><pIC50 value against TTDR00716>
9.43179827593301

$$$$

          11280715372D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    8.4750   -2.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    7.9417   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6167   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1542   -3.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8417   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9542   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0042   -1.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9000    0.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4417   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 19  1  0     0  0
  5 15  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 17  3  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 13  1  0     0  0
 15  4  2  0     0  0
 16 10  1  0     0  0
 17 26  1  0     0  0
 18  3  1  0     0  0
 19 11  1  0     0  0
 20  2  2  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 31  2  0     0  0
 27 18  1  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
 30 32  2  0     0  0
 31 33  1  0     0  0
 32 27  1  0     0  0
 33 27  2  0     0  0
 34 14  2  0     0  0
 35 13  2  0     0  0
 36 35  1  0     0  0
 37 36  2  0     0  0
 12 14  1  0     0  0
 21 22  2  0     0  0
 34 37  1  0     0  0
  5  8  2  0     0  0
 30 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.09691001300806

><pIC50 value against TTDR00716>
8.09691001300806

$$$$

          11280715402D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    0.2667   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -0.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8417   -2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1292   -2.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -3.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9792   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9875   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 17  1  0     0  0
  7  2  1  0     0  0
  8  5  2  0     0  0
  9 10  1  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  1  2  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 13  1  0     0  0
 22 23  1  0     0  0
 23 11  2  0     0  0
 24  3  1  0     0  0
 25 22  1  0     0  0
 26 28  1  0     0  0
 27  9  1  0     0  0
 28 24  1  0     0  0
 29 12  2  0     0  0
 30 13  1  0     0  0
 31 30  2  0     0  0
 16  6  1  0     0  0
 26  9  1  0     0  0
 21 20  1  0     0  0
 29 31  1  0     0  0
 19 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.16749108729376

><pIC50 value against TTDR00716>
5.16749108729376

$$$$

          11280715202D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    6.8042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -1.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5167   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9500   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -1.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3750   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -1.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6625   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9500   -0.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    9.6625   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -2.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167    0.1208    0.0000 S   0  0  0  0  0  0           0  0  0
    8.9500   -3.5917    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3792   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9500   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  5  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13  1  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18  4  1  0     0  0
 10 19  1  6     0  0
  6 20  1  6     0  0
 21 17  1  0     0  0
 22 26  1  0     0  0
 23 28  1  0     0  0
 24  5  1  0     0  0
 25 24  2  0     0  0
 17 26  1  1     0  0
 27  8  1  0     0  0
 28 20  1  0     0  0
 29 25  1  0     0  0
 30 15  1  0     0  0
 31 23  1  0     0  0
 32 19  1  0     0  0
 33 19  1  0     0  0
 34 32  1  0     0  0
 35 27  2  0     0  0
 36 35  1  0     0  0
 15 29  2  0     0  0
 36 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.9100948885606

><pIC50 value against TTDR00716>
9.9100948885606

$$$$

          11280715352D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -2.1083    0.5708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4750    2.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4000    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1708    2.0375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1750   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9875    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 22  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 11  2  0     0  0
  6 14  1  0     0  0
  7 20  2  0     0  0
  8  7  1  0     0  0
  9 21  2  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 26  2  0     0  0
 13 15  3  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16  3  2  0     0  0
 17  6  1  0     0  0
 18  1  1  0     0  0
 19  8  1  0     0  0
 20 25  1  0     0  0
 21 19  1  0     0  0
 22 27  1  0     0  0
 23  4  2  0     0  0
 24 28  2  0     0  0
 25 18  1  0     0  0
 26 32  1  0     0  0
 27  6  1  0     0  0
 28 31  1  0     0  0
 29 33  1  0     0  0
 30 29  2  0     0  0
 31 19  2  0     0  0
 32 25  2  0     0  0
 33 24  1  0     0  0
  5 16  1  0     0  0
  7 12  1  0     0  0
  2  4  1  0     0  0
  9 10  1  0     0  0
  9 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
10

><pIC50 value against TTDR00716>
10

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    2.5667   -4.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8125   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1292   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1000   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125    0.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9375   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  2  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12 24  1  0     0  0
 13  9  2  0     0  0
 14  3  2  0     0  0
 15  2  2  0     0  0
 16  9  1  0     0  0
 17 11  2  0     0  0
 18  6  2  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 13  1  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
 25 13  1  0     0  0
 26 19  1  0     0  0
 27 28  1  0     0  0
 28 16  2  0     0  0
  5 29  1  1     0  0
 30 27  1  0     0  0
 31  7  1  0     0  0
 32  8  1  0     0  0
 33 17  1  0     0  0
 34 19  2  0     0  0
 35 34  1  0     0  0
 36 32  2  0     0  0
 37 31  2  0     0  0
  7  8  2  0     0  0
 36 37  1  0     0  0
 12 23  1  0     0  0
 25 26  1  0     0  0
 33 35  2  0     0  0
 27 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.33724216831843

><pIC50 value against TTDR00716>
5.33724216831843

$$$$

          11280715232D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    5.9667   -3.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2542   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -3.8500    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8625   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -3.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7792   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0167   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -3.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3250   -4.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3750   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2625   -4.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1167   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7417   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4250   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8250   -3.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3500   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8500   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  3  4  1  1     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9 20  1  0     0  0
 10 14  1  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13 16  1  0     0  0
 14  6  1  0     0  0
 15 13  2  0     0  0
 16 27  1  0     0  0
  8 17  1  1     0  0
 18  2  2  0     0  0
 19 26  1  0     0  0
 20 16  2  0     0  0
 21  4  2  0     0  0
 22 10  2  0     0  0
 23 19  2  0     0  0
 24  8  1  0     0  0
 14 25  1  1     0  0
 26 25  1  0     0  0
 27 30  1  0     0  0
 28 19  1  0     0  0
 29 10  1  0     0  0
 30 24  1  0     0  0
 31 11  1  0     0  0
 32 12  1  0     0  0
 33 17  1  0     0  0
 34 17  1  0     0  0
 35 17  1  0     0  0
 36 37  1  0     0  0
 37 31  2  0     0  0
 12  7  1  0     0  0
 32 36  2  0     0  0
 15  9  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.46852108295774

><pIC50 value against TTDR00716>
8.46852108295774

$$$$

          11280715332D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    3.1292  -10.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9375  -10.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167  -11.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1875   -9.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500  -10.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792  -11.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667  -10.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -9.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792  -13.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125  -14.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3292  -13.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8000  -12.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167  -14.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167  -13.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042  -11.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917  -12.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000  -11.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417  -10.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -9.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500  -11.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917  -11.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500  -10.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -8.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -9.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875  -10.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417  -11.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542  -11.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9 12  1  0     0  0
 10 14  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14  9  2  0     0  0
 15  1  1  0     0  0
 16 15  1  0     0  0
 17  2  2  0     0  0
 18  8  1  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21  8  1  0     0  0
 22  6  1  0     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 25 19  2  0     0  0
 26 20  2  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29 24  2  0     0  0
 30 23  1  0     0  0
 31 29  1  0     0  0
  6  3  1  0     0  0
 22 28  2  0     0  0
 21 27  2  0     0  0
 10 13  1  0     0  0
 30 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.49485002168009

><pIC50 value against TTDR00716>
6.49485002168009

$$$$

          11280715402D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
   -1.1583   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333    1.3583    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1833   -0.4375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6833    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    0.7583    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7583    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6625   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8625    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4625    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625    2.0375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4125   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  1     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 25  1  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22  9  2  0     0  0
 23  8  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26 10  2  0     0  0
 27 31  1  0     0  0
 28 12  1  0     0  0
 29 23  1  0     0  0
 30 28  2  0     0  0
 31 29  2  0     0  0
 15  5  1  0     0  0
 27 19  2  0     0  0
 20 18  1  0     0  0
 30 26  1  0     0  0
 17 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.89279003035213

><pIC50 value against TTDR00716>
5.89279003035213

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.0000    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    2.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    1.0708    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2917    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375    0.9958    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1750    2.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7125    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500    1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167    3.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3708    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    3.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.4542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3000   -2.2917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  7  1  0     0  0
  9  4  1  0     0  0
 10 14  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 12  3  0     0  0
 16  8  1  0     0  0
 17 21  3  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 29  1  0     0  0
 22  5  2  0     0  0
 23 10  1  0     0  0
 24 26  2  0     0  0
 25  9  2  0     0  0
 26 25  1  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 34  1  0     0  0
 30  2  1  0     0  0
 31 20  1  0     0  0
 32 24  1  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35  8  1  0     0  0
  3  2  1  0     0  0
 24 20  1  0     0  0
 33 29  2  0     0  0
 16 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.82390874094432

><pIC50 value against TTDR00716>
8.82390874094432

$$$$

          11280715272D 1   1.00000     0.00000     0

 42 45  0     1  0            999 V2000
    1.5542   -2.1250    0.0000 P   0  0  3  0  0  0           0  0  0
    5.5292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.1250    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8375   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917    1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542   -1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1875    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -1.7125    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2667   -2.1250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3500   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8375   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500   -1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6917   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  4  1  0     0  0
  4 15  1  0     0  0
  5 10  1  0     0  0
  6  9  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  2  2  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12  2  1  0     0  0
 10 13  1  6     0  0
 14 11  1  0     0  0
 15  1  1  0     0  0
 16 12  2  0     0  0
  4 17  1  6     0  0
 18  1  2  0     0  0
 19  3  2  0     0  0
 20  5  2  0     0  0
 11 21  1  1     0  0
 22 14  2  0     0  0
 23  1  1  0     0  0
 24  1  1  0     0  0
 25 14  1  0     0  0
 26 17  1  0     0  0
 27 21  1  0     0  0
 28 12  1  0     0  0
 29 16  1  0     0  0
 30 25  1  0     0  0
 31 26  2  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 26  1  0     0  0
 35 28  2  0     0  0
 36 35  1  0     0  0
 37 32  1  0     0  0
 38 33  2  0     0  0
 39 34  2  0     0  0
 40 31  1  0     0  0
 41 38  1  0     0  0
 42 39  1  0     0  0
 42 40  2  0     0  0
  6 16  1  0     0  0
 29 36  2  0     0  0
 41 37  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.15490195998574

><pIC50 value against TTDR00716>
6.15490195998574

$$$$

          11280714492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    5.7500   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4750   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -6.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1792   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -5.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3042   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -2.9417    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2 10  2  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  8  3  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  7  2  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12  1  2  0     0  0
 13 14  2  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16 15  1  0     0  0
 17  5  2  0     0  0
 18  7  1  0     0  0
 19 22  1  0     0  0
 20  9  1  0     0  0
 21 15  2  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 21 17  1  0     0  0
 19 11  2  0     0  0
 13  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.09691001300806

><pIC50 value against TTDR00716>
8.09691001300806

$$$$

          11280715362D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -2.5667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2208   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    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  2  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7 10  1  0     0  0
  8 13  1  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 15  2  0     0  0
 14  1  1  0     0  0
 15 20  1  0     0  0
 16  8  2  0     0  0
 17  2  2  0     0  0
 18  5  1  0     0  0
 19  7  2  0     0  0
 20 14  2  0     0  0
 21 20  1  0     0  0
 22  7  1  0     0  0
 10 23  1  1     0  0
 24 26  1  0     0  0
 25  5  2  0     0  0
 26 23  1  0     0  0
 27 18  1  0     0  0
 28 18  2  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 30  2  0     0  0
 12 21  2  0     0  0
 28 31  1  0     0  0
 11  6  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.61978875828839

><pIC50 value against TTDR00716>
8.61978875828839

$$$$

          11280715332D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    0.6792  -10.3917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2042   -9.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9917   -9.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -8.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -9.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792  -11.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -8.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292  -13.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1292   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792  -11.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1250  -11.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667  -12.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333  -12.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667  -10.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -6.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417  -10.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -9.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -9.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -8.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -8.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -7.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 18  1  0     0  0
  3  2  1  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  4  1  0     0  0
  8 15  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12 10  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15  6  2  0     0  0
 16  1  1  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19  3  2  0     0  0
 20 17  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23 13  2  0     0  0
 24 14  2  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 28  1  0     0  0
 28 22  2  0     0  0
 29 23  1  0     0  0
 30 29  2  0     0  0
 31 26  2  0     0  0
 32 25  1  0     0  0
 33 31  1  0     0  0
  2  7  1  0     0  0
  8 12  1  0     0  0
 21 27  2  0     0  0
 24 30  1  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.15490195998574

><pIC50 value against TTDR00716>
6.15490195998574

$$$$

          11280715152D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
   -1.0833    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    0.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5417    0.2208    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0167    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.4958    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5958    0.3375    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7125    1.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5000    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875    1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6500   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  8  1  0     0  0
  6  5  1  1     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11 14  3  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14 19  1  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 17  5  1  0     0  0
 18  1  2  0     0  0
 19 24  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 17  1  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 21  1  0     0  0
 28 21  2  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32 29  1  0     0  0
 33 30  2  0     0  0
 34 27  2  0     0  0
 35 31  2  0     0  0
 36 33  1  0     0  0
 13  9  1  0     0  0
 10  7  2  0     0  0
 34 35  1  0     0  0
 32 36  2  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.17392519729917

><pIC50 value against TTDR00716>
7.17392519729917

$$$$

          11280715502D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   -1.8402    0.1726    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0155    0.1736    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5050   -0.4746    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6912   -1.2778    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0892   -1.8386    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6991   -1.5974    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8820   -0.7901    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2786   -0.2328    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1779   -1.2785    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3582   -0.4734    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1442   -0.2285    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7505   -0.7878    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5656   -1.5951    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7799   -1.8362    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4355   -2.4643    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1525   -2.8741    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1546   -3.6966    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4410   -4.1136    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7237   -3.7018    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7200   -2.8731    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6708   -0.5451    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.1983    0.9171    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7266    1.5978    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0811    2.3400    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9050    2.4066    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3730    1.7247    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0173    0.9761    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4442   -4.9397    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.6210   -4.9764    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2711   -4.8908    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4910   -5.7607    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4353   -1.6381    0.0000 C   0  0  1  0  0  0           0  0  0
 14  9  1  0     0  0
  5  6  2  0     0  0
 32 15  1  6     0  0
 15 16  1  0     0  0
 32  4  1  0     0  0
  6  7  1  0     0  0
  2  3  1  0     0  0
  7  8  2  0     0  0
  8  3  1  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  7 21  1  0     0  0
 32  9  1  0     0  0
  1 22  1  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
  3  4  2  0     0  0
 10 11  1  0     0  0
 10  1  1  0     0  0
 11 12  2  0     0  0
 22 27  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
  4  5  1  0     0  0
 18 28  1  0     0  0
 12 13  1  0     0  0
 28 29  2  0     0  0
  1  2  2  0     0  0
 28 30  2  0     0  0
 13 14  2  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.82390874094432

><pIC50 value against TTDR00716>
6.82390874094432

$$$$

          11280715242D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   -2.1375    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875    0.5000    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0333    1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4208    0.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4458    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.4958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6958   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2250    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 14  3  0     0  0
  9 13  3  0     0  0
 10  1  2  0     0  0
 11 16  2  0     0  0
 12  5  3  0     0  0
 13 19  1  0     0  0
 14 23  1  0     0  0
 15  4  1  0     0  0
 16 17  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19 24  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 25  1  0     0  0
 24 22  2  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27  2  1  0     0  0
 28 12  1  0     0  0
 29 28  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
  7  3  2  0     0  0
 23 26  2  0     0  0
 18 19  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.04575749056067

><pIC50 value against TTDR00716>
9.04575749056067

$$$$

          11280714522D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    7.3292   -2.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7792   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -3.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7167   -2.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542   -3.2292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0667   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  9  1  0     0  0
  5 11  1  0     0  0
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  7  3  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  1  1  0     0  0
 11  4  2  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  2  2  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
 17 18  1  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 12  2  0     0  0
 21 16  2  0     0  0
 22 23  2  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 17  1  0     0  0
 26 22  1  0     0  0
 27 28  2  0     0  0
 28 16  1  0     0  0
 29 27  1  0     0  0
 30 25  1  0     0  0
 31 25  2  0     0  0
 32 31  1  0     0  0
 33 30  2  0     0  0
 34 32  2  0     0  0
  8  6  1  0     0  0
 22 24  1  0     0  0
  5  7  2  0     0  0
 29 18  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.86646109162978

><pIC50 value against TTDR00716>
6.17392519729917

$$$$

          11280715502D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
   13.3588  -11.6702    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1133  -11.9990    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6577  -11.3805    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2378  -10.6716    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4339  -10.8520    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4852   -6.3636    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6718   -7.1685    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4607   -7.4079    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0838   -5.8005    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0652   -6.8404    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8725   -6.0361    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3824   -5.3777    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8201   -7.1918    0.0000 C   0  0  3  0  0  0           0  0  0
   10.2119   -5.3630    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7361   -6.0060    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5650   -6.8183    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1821   -7.3705    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9704   -7.1118    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1383   -6.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5199   -5.7471    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8322   -8.0157    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1221   -8.4336    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1321   -9.2538    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8499   -9.6592    0.0000 N   0  0  3  0  0  0           0  0  0
   10.5591   -9.2380    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5507   -8.4115    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8587  -10.4831    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5767  -10.8873    0.0000 O   0  0  0  0  0  0           0  0  0
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   12.9201   -6.0357    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.2772   -9.6420    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2864  -10.4659    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9861   -9.2221    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1496  -10.9028    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4317  -10.4985    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4256   -9.6777    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7117   -9.2735    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0002   -9.6897    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0072  -10.5145    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7257  -10.9232    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7043   -9.6260    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7135  -10.4499    0.0000 C   0  0  0  0  0  0           0  0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 13 21  1  0     0  0
 21 22  1  0     0  0
  5  1  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
  1  2  1  0     0  0
 21 26  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 10 13  1  0     0  0
 24 27  1  0     0  0
  6  7  2  0     0  0
 27 28  2  0     0  0
 12 14  1  0     0  0
  6 29  1  0     0  0
 13 16  1  0     0  0
 19 30  1  0     0  0
 14 15  1  0     0  0
 25 31  1  0     0  0
  2  3  1  0     0  0
 31 32  2  0     0  0
  7  8  1  0     0  0
 31 33  1  0     0  0
 15 16  2  0     0  0
 27 34  1  0     0  0
  8 10  2  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
 11  9  2  0     0  0
 18 19  1  0     0  0
 35 40  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
  9  6  1  0     0  0
 33 41  1  0     0  0
 19 20  2  0     0  0
 41 42  1  0     0  0
 42  5  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.15490195998574

><pIC50 value against TTDR00716>
8.15490195998574

$$$$

          11280715282D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.0125    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -0.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8792   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0042    0.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3125   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5917    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3125    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292    2.1958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.0792   -3.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5917    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  3  1  0     0  0
  6  9  2  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9 19  1  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12 15  1  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15  1  2  0     0  0
 16  3  1  0     0  0
 17  5  1  0     0  0
 18 13  2  0     0  0
 19 17  2  0     0  0
 20  8  1  0     0  0
 21 16  1  0     0  0
 22 16  2  0     0  0
 23  3  1  0     0  0
 24 18  1  0     0  0
 25 27  2  0     0  0
 26 21  2  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30  7  1  0     0  0
 31 13  1  0     0  0
 32 31  2  0     0  0
 33 32  1  0     0  0
 12 14  2  0     0  0
 26 25  1  0     0  0
  9  4  1  0     0  0
 10  8  2  0     0  0
 33 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.39794000867204

><pIC50 value against TTDR00716>
8.39794000867204

$$$$

          11280715502D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   -2.7971    1.8174    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6105    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8217    0.7733    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1985    2.3803    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2174    1.3406    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4101    2.1448    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9001    2.8031    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625    0.9892    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0708    2.8178    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4533    2.1748    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2822    1.3627    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8992    0.8106    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875    1.0693    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8552    1.8852    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2369    2.4338    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4506    0.1655    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1605   -0.2522    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1504   -1.0724    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4329   -1.4777    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2763   -1.0567    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2679   -0.2303    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4239   -2.3015    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2939   -2.7056    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5855    2.0562    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.6370    2.1452    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9944   -1.4605    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0036   -2.2843    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7031   -1.0407    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1329   -2.7211    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8507   -2.3170    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5597   -2.7366    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2776   -2.3323    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4211   -1.4445    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4304   -2.2683    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7704   -2.7602    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0337   -3.5408    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8575   -3.5316    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1031   -2.7453    0.0000 N   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 22 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 28 33  1  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
 34 35  2  0     0  0
  8 16  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  2  0     0  0
 38 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.34678748622466

><pIC50 value against TTDR00716>
7.34678748622466

$$$$

          11280715112D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    4.4917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.9167   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6250   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6250    1.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5125   -0.3792    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.2042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.1917   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    0.4333    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
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 10  7  1  0     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
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 16  2  2  0     0  0
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 18  4  1  0     0  0
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 23 24  2  0     0  0
 24 17  1  0     0  0
 25  3  1  0     0  0
 26 27  1  0     0  0
 27 25  2  0     0  0
 28 13  1  0     0  0
 29 14  1  0     0  0
 30 12  1  0     0  0
 15  6  1  0     0  0
 26  7  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.61978875828839

><pIC50 value against TTDR00716>
5.61978875828839

$$$$

          11280715352D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    4.6417    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    0.2833    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7500    1.6083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.2083    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9375    2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -2.2417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5167    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10 12  3  0     0  0
 11 13  3  0     0  0
 12 19  1  0     0  0
 13 23  1  0     0  0
 14 18  1  0     0  0
 15  6  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18  9  1  0     0  0
 19 26  2  0     0  0
 20 14  2  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 27  1  0     0  0
 24 17  1  0     0  0
 25  2  1  0     0  0
 26 20  1  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30  5  1  0     0  0
 31  8  1  0     0  0
 32 31  2  0     0  0
 33 32  1  0     0  0
  3  5  2  0     0  0
 28 23  2  0     0  0
 16 19  1  0     0  0
 33 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.81247927916354

><pIC50 value against TTDR00716>
6.81247927916354

$$$$

          11280715292D 1   1.00000     0.00000     0

 31 36  0     1  0            999 V2000
    3.0542   -2.0250    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2042   -0.8042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9875   -0.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7667   -1.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500    0.2208    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0500   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1917   -1.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7667   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4375    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4625   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1875    1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4625    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12 10  1  0     0  0
 13  7  2  0     0  0
 14 13  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17 18  1  0     0  0
 18  9  1  0     0  0
 19 21  1  0     0  0
  3 20  1  6     0  0
 21  7  1  0     0  0
 22 20  1  0     0  0
 23 10  2  0     0  0
 24 11  1  0     0  0
 25 14  2  0     0  0
 26 29  1  0     0  0
 27 16  1  0     0  0
 28 24  2  0     0  0
 29  6  1  0     0  0
  1 30  1  1     0  0
  2 31  1  1     0  0
  8 19  1  0     0  0
 11 14  1  0     0  0
  2  9  1  0     0  0
 17  3  1  0     0  0
 15 22  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.92081875395237

><pIC50 value against TTDR00716>
5.92081875395237

$$$$

          11280715292D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    8.8792    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -1.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5917   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    1.4583    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4542    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    0.2208    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0292    1.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8792    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5917    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167    2.7125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3625   -2.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.8750    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7 11  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  8  1  0     0  0
 12 16  1  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15  6  2  0     0  0
 16  7  2  0     0  0
 17 11  1  0     0  0
 18  8  2  0     0  0
 19  4  2  0     0  0
 20 13  2  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23 20  1  0     0  0
 24  3  1  0     0  0
 25 27  2  0     0  0
 26 21  2  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 30  9  1  0     0  0
 31 13  1  0     0  0
 32 31  2  0     0  0
 33 32  1  0     0  0
  3  6  1  0     0  0
 33 23  2  0     0  0
 18 15  1  0     0  0
 26 25  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.52287874528034

><pIC50 value against TTDR00716>
8.52287874528034

$$$$

          11280715222D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 12  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14 11  2  0     0  0
 15 13  2  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  6  1  0     0  0
 19  9  2  0     0  0
 20  5  1  0     0  0
 21 14  1  0     0  0
 22 14  1  0     0  0
 23  2  1  0     0  0
 24 20  1  0     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 28 24  2  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31 27  2  0     0  0
 32 28  1  0     0  0
 33 32  2  0     0  0
 34 29  1  0     0  0
  6  3  1  0     0  0
 21 18  2  0     0  0
 33 31  1  0     0  0
 10 15  1  0     0  0
 30 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.26360349772336

><pIC50 value against TTDR00716>
7.26360349772336

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 23  0     1  0            999 V2000
    6.8292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4750   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -4.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0125   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3000   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5375   -3.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6000   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -4.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0542   -6.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0625   -3.9667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7750   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -3.2917    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8875   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 18  1  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14  8  1  0     0  0
  4 15  1  1     0  0
 16 12  1  0     0  0
 17 21  1  0     0  0
 18 10  2  0     0  0
 19  9  1  0     0  0
 20 22  1  0     0  0
 12 21  1  1     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 11 19  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.82390874094432

><pIC50 value against TTDR00716>
6.82390874094432

$$$$

          11280715142D 1   1.00000     0.00000     0

 31 31  0     1  0            999 V2000
    6.5292   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2417   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.4875    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9542   -2.9000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8167   -2.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5292   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2292   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.2500    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6667   -4.9625    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4417   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12 28  1  0     0  0
 13  5  1  0     0  0
 14 11  1  0     0  0
 15  4  1  0     0  0
  6 16  1  6     0  0
 17 23  1  0     0  0
 18 22  1  0     0  0
 19 26  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
  5 22  1  1     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27  7  1  0     0  0
 28 31  1  0     0  0
 29 19  1  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 17 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.76955107862173

><pIC50 value against TTDR00716>
6.76955107862173

$$$$

          11280715272D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.6750    0.0000 N   0  3  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.8792    0.0000 O   0  5  0  0  0  0           0  0  0
   -0.2958   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7 18  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  1  2  0     0  0
 11  5  2  0     0  0
 12  9  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  2  1  0     0  0
 16  2  2  0     0  0
 17  8  1  0     0  0
 18 24  1  0     0  0
 19 23  1  0     0  0
 20 11  1  0     0  0
 21  8  2  0     0  0
 22  9  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26 32  2  0     0  0
 27 28  1  0     0  0
 28 14  2  0     0  0
 29 17  1  0     0  0
 30 27  1  0     0  0
 31 33  2  0     0  0
 32 34  1  0     0  0
 33 29  1  0     0  0
 34 29  2  0     0  0
  7 19  1  0     0  0
 22 25  1  0     0  0
  4 13  2  0     0  0
 20 27  2  0     0  0
 26 31  1  0     0  0
M  CHG  2   2   1  15  -1
M  END

><pIC50 value against TTDC00065>
6.24412514432751

><pIC50 value against TTDR00716>
6.24412514432751

$$$$

          11280715162D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    0.8542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4792   -1.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.7292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9167   -1.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6500   -0.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4375   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5792   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125    1.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -1.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8167   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  5  6  1  1     0  0
  7 12  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 15  3  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14  2  1  0     0  0
 15 23  1  0     0  0
 16 22  1  0     0  0
 17  3  1  0     0  0
 18  1  2  0     0  0
 19  6  1  0     0  0
 20 14  1  0     0  0
 21 35  1  0     0  0
 22 19  1  0     0  0
 23 29  1  0     0  0
 24 17  1  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 30  1  0     0  0
 29 31  2  0     0  0
 30 24  2  0     0  0
 31 24  1  0     0  0
 32 16  1  0     0  0
 33 16  1  0     0  0
 34 37  2  0     0  0
 35 33  1  0     0  0
 36 32  1  0     0  0
 37 20  1  0     0  0
 38 34  1  0     0  0
 13  9  1  0     0  0
 10  7  2  0     0  0
 26 38  2  0     0  0
 36 21  1  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.48148606012211

><pIC50 value against TTDR00716>
8.48148606012211

$$$$

          11280715292D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.0375    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1792   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250    0.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792    0.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000    0.3958    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7500   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042    1.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    2.4333    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3083   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500    2.9208    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  6  1  0     0  0
  5  4  1  0     0  0
  6 10  1  0     0  0
  7 13  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10 17  1  0     0  0
 11 14  1  0     0  0
 12  5  1  0     0  0
 13  4  2  0     0  0
 14  8  1  0     0  0
 15  3  1  0     0  0
 16  1  1  0     0  0
 17 19  1  0     0  0
 18  2  2  0     0  0
 19 16  2  0     0  0
 20 10  2  0     0  0
 21  9  1  0     0  0
 22 11  2  0     0  0
 23 19  1  0     0  0
 24 11  1  0     0  0
 14 25  1  1     0  0
 26 29  1  0     0  0
 27  5  1  0     0  0
 28  9  2  0     0  0
 29 25  1  0     0  0
 30 21  1  0     0  0
 31 21  2  0     0  0
 32 26  1  0     0  0
 33 28  1  0     0  0
 34 33  2  0     0  0
 23 15  2  0     0  0
 34 31  1  0     0  0
  7 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.18045606445813

><pIC50 value against TTDR00716>
8.18045606445813

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    6.6500   -4.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1667   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -4.9000    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6875   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.7042    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1292   -5.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -7.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -4.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0500   -5.2000    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7250   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -4.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -6.1000    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1750   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -8.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  3  8  1  1     0  0
  9  6  1  0     0  0
 10 13  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16 10  2  0     0  0
 17  9  1  0     0  0
  6 18  1  1     0  0
 19 17  1  0     0  0
 20 10  1  0     0  0
 21 19  1  0     0  0
 22 25  1  0     0  0
 23 11  2  0     0  0
 24 12  2  0     0  0
 19 25  1  6     0  0
 13 26  1  1     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 29 26  1  0     0  0
 30 29  1  0     0  0
 31 32  2  0     0  0
 32 23  1  0     0  0
 33 30  1  0     0  0
  8 12  1  0     0  0
 31 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.88605664769316

><pIC50 value against TTDR00716>
6.11350927482752

$$$$

  SciTegic12011116202D

 32 32  0  0  1  0            999 V2000
    4.6750   -4.4917    0.0000 C   0  0
    5.1917   -4.1917    0.0000 N   0  0
    2.0667   -4.2042    0.0000 N   0  0
    6.2292   -4.1792    0.0000 C   0  0
    3.6292   -4.4917    0.0000 N   0  0
    1.5542   -4.5042    0.0000 C   0  0
    2.5917   -4.4917    0.0000 C   0  0  2  0  0  0
    5.7125   -4.4792    0.0000 C   0  0  2  0  0  0
    3.1125   -4.1917    0.0000 C   0  0
    4.1542   -4.1917    0.0000 C   0  0
    1.0292   -4.2042    0.0000 C   0  0
    4.7167   -4.9042    0.0000 O   0  0
    6.2292   -3.5792    0.0000 O   0  0
    1.5500   -5.1042    0.0000 O   0  0
    3.6292   -5.0917    0.0000 C   0  0
    2.5917   -5.1042    0.0000 C   0  0  1  0  0  0
    6.7542   -4.4792    0.0000 O   0  0
    5.7125   -5.0917    0.0000 C   0  0
   -0.0083   -4.2167    0.0000 S   0  0
    6.2375   -5.9917    0.0000 S   0  0
    3.9292   -5.6167    0.0000 C   0  0
    0.5125   -4.5042    0.0000 C   0  0
    6.2375   -5.3917    0.0000 C   0  0
    3.1167   -5.4042    0.0000 C   0  0
    6.7625   -6.2917    0.0000 C   0  0
    2.0667   -5.4042    0.0000 C   0  0
    3.7750   -6.1917    0.0000 C   0  0
    4.5000   -5.4542    0.0000 C   0  0
    3.1167   -6.0042    0.0000 C   0  0
    4.1917   -6.6167    0.0000 C   0  0
    4.9167   -5.8792    0.0000 C   0  0
    4.7667   -6.4542    0.0000 C   0  0
  2  1  1  0
  3  7  1  0
  4  8  1  0
  5 10  1  0
  6  3  1  0
  7  9  1  0
  8  2  1  0
  9  5  1  0
 10  1  1  0
 11  6  1  0
 12  1  2  0
 13  4  2  0
 14  6  2  0
 15  5  1  0
  7 16  1  6
 17  4  1  0
  8 18  1  6
 19 22  1  0
 20 23  1  0
 21 15  1  0
 22 11  1  0
 23 18  1  0
 24 16  1  0
 25 20  1  0
 16 26  1  1
 27 21  2  0
 28 21  1  0
 29 24  1  0
 30 27  1  0
 31 28  2  0
 32 31  1  0
 32 30  2  0
M  END

><pIC50 value against TTDC00065>
6.95860731484177

><pIC50 value against TTDR00716>
6.95860731484177

$$$$

          11280714592D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
    2.3042   -2.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7042   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2875   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9542   -2.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -4.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -7.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5375   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7 18  1  0     0  0
  8 26  1  0     0  0
  9 10  1  0     0  0
 10 20  1  0     0  0
 11  3  1  0     0  0
 12  9  2  0     0  0
 13  1  1  0     0  0
 14 17  3  0     0  0
 15  2  1  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18  4  2  0     0  0
 19  3  1  0     0  0
 20 21  2  0     0  0
 21  6  1  0     0  0
 22  2  2  0     0  0
 23  9  1  0     0  0
 24 19  1  0     0  0
 25  6  1  0     0  0
 26 13  1  0     0  0
 27 12  1  0     0  0
 28 25  1  0     0  0
 29 28  2  0     0  0
 30 24  1  0     0  0
 31  5  1  0     0  0
 32 31  2  0     0  0
 33 32  1  0     0  0
  8 15  1  0     0  0
 25 33  2  0     0  0
 20 29  1  0     0  0
  7 11  2  0     0  0
 24 23  2  0     0  0
 30 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
10

><pIC50 value against TTDR00716>
10

$$$$

          11280715392D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12 14  1  0     0  0
 13  4  2  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 15  2  0     0  0
 17  7  1  0     0  0
 18  6  2  0     0  0
 19  8  2  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 24  2  0     0  0
 26 21  1  0     0  0
 27 20  2  0     0  0
 28 26  2  0     0  0
  8  3  1  0     0  0
 19 25  1  0     0  0
 28 27  1  0     0  0
 12 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.95860731484177

><pIC50 value against TTDR00716>
6.95860731484177

$$$$

          11280715402D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -0.7833    0.5708    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.8875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6833   -0.0167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5000   -1.2000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4000   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500    0.0833    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.5208    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1875    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    1.5583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.3208    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 21  1  0     0  0
  1  5  1  0     0  0
  6 16  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12  2  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 17  1  0     0  0
 17  5  1  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21 30  1  0     0  0
 22 29  1  0     0  0
 23  9  1  0     0  0
 24  2  2  0     0  0
 25 13  1  0     0  0
 26 27  1  0     0  0
 27 10  2  0     0  0
 28 14  1  0     0  0
 29 28  1  0     0  0
 30 28  1  0     0  0
 31 26  1  0     0  0
 32 11  2  0     0  0
 33 13  1  0     0  0
 34 24  1  0     0  0
 35 33  2  0     0  0
 25 23  1  0     0  0
  6 18  1  0     0  0
 35 32  1  0     0  0
 19 26  2  0     0  0
  4 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.05551732784983

><pIC50 value against TTDR00716>
6.05551732784983

$$$$

          11280715002D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    1.0667   -7.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7917   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625  -13.6292    0.0000 N   0  3  0  0  0  0           0  0  0
    1.9042   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -9.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3042   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667  -10.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0625   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8917  -14.4542    0.0000 O   0  5  0  0  0  0           0  0  0
    2.6750   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917  -11.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -9.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625  -11.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -8.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667  -13.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292  -13.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -8.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125  -11.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125  -12.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417  -12.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 24  1  0     0  0
  4  2  2  0     0  0
  5 17  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  8  2  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  4  1  0     0  0
 17 23  1  0     0  0
 18 22  1  0     0  0
 19  7  2  0     0  0
 20 13  1  0     0  0
 21 14  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 29  2  0     0  0
 25 28  1  0     0  0
 26  8  1  0     0  0
 27 15  1  0     0  0
 28 27  2  0     0  0
 29 27  1  0     0  0
 30  9  1  0     0  0
 31 14  2  0     0  0
 32 20  1  0     0  0
 33 26  1  0     0  0
 34 31  1  0     0  0
  5 18  1  0     0  0
 21 16  1  0     0  0
 34 30  2  0     0  0
 12 20  2  0     0  0
  3 25  2  0     0  0
M  CHG  2   3   1  11  -1
M  END

><pIC50 value against TTDC00065>
6.85387196432176

><pIC50 value against TTDR00716>
6.85387196432176

$$$$

          11280715262D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    2.9792   -4.6250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -5.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9792   -3.8750    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6792   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0042   -6.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -3.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6667   -2.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3917   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -3.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
  8 12  2  0     0  0
  4  9  1  1     0  0
 10  9  1  0     0  0
  1 11  1  1     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 17  2  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24 25  2  0     0  0
 25 15  1  0     0  0
 26 14  2  0     0  0
  2  5  2  0     0  0
  8 16  1  0     0  0
 19 22  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.63827216398241

><pIC50 value against TTDR00716>
5.63827216398241

$$$$

          11280715202D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
   11.2042   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.5000    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6417   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -1.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9292   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -1.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    9.7792   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2125   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -2.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3542   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5000   -1.5042    0.0000 S   0  0  0  0  0  0           0  0  0
   11.2125   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -2.3250    0.0000 C   0  0  3  0  0  0           0  0  0
   14.0667   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6375   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542   -3.5625    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2125   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0667   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  5  2  0     0  0
 16 29  1  0     0  0
 17  8  2  0     0  0
 18 24  1  0     0  0
 19 11  1  0     0  0
  7 20  1  6     0  0
 21  5  1  0     0  0
  9 22  1  6     0  0
 23 32  1  0     0  0
 24  8  1  0     0  0
 25  6  1  0     0  0
 26 28  1  0     0  0
 27 25  2  0     0  0
 28 18  1  0     0  0
 29 39  2  0     0  0
 30 38  1  0     0  0
 31 11  1  0     0  0
 32 22  1  0     0  0
 33 27  1  0     0  0
 34 19  1  0     0  0
 35 20  1  0     0  0
 36 23  1  0     0  0
 37 20  1  0     0  0
 38 26  2  0     0  0
 39 26  1  0     0  0
 40 35  1  0     0  0
 41 31  2  0     0  0
 42 41  1  0     0  0
 19 33  2  0     0  0
 42 34  2  0     0  0
 16 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.63827216398241

><pIC50 value against TTDR00716>
6.63827216398241

$$$$

          11280714502D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -1.4125    4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    3.7208    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7000    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708    3.8083    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3125    5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0000    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250    4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    5.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7083    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375    3.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    3.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4417    4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500    4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -1.2250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8542    0.8333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.3458    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  3  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11 14  3  0     0  0
 12  4  1  0     0  0
 13  2  1  0     0  0
 14 21  1  0     0  0
 15  7  2  0     0  0
 16  8  2  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 13  2  0     0  0
 20  2  1  0     0  0
 21 25  2  0     0  0
 22 26  2  0     0  0
 23 16  1  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29  5  1  0     0  0
 30  8  1  0     0  0
 31 30  2  0     0  0
 32 31  1  0     0  0
  6  9  2  0     0  0
 21 24  1  0     0  0
 15 22  1  0     0  0
 23 32  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.85387196432176

><pIC50 value against TTDR00716>
8.85387196432176

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.1542   -2.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2667   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6417   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -4.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -2.3375    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8417   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5542   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0667   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.3750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6042   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  3  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10 18  1  0     0  0
  8 11  1  1     0  0
 12  1  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15 11  1  0     0  0
 16 13  1  0     0  0
 17  3  2  0     0  0
 18 24  1  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 30  2  0     0  0
 22 21  1  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 19  1  0     0  0
 28 19  2  0     0  0
 29 27  2  0     0  0
 30 28  1  0     0  0
  8 16  1  0     0  0
 29 21  1  0     0  0
  5  6  2  0     0  0
 18 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.60205999132796

><pIC50 value against TTDR00716>
7.60205999132796

$$$$

          11280714522D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    7.3125   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7625   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -1.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7000   -0.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1167   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250   -0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8625    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -0.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 13  1  0     0  0
  5 16  1  0     0  0
  6 23  1  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  3  1  0     0  0
 10 24  1  0     0  0
 11 14  3  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  4  2  0     0  0
 17  7  1  0     0  0
 18  3  1  0     0  0
 19  8  1  0     0  0
 20  2  2  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
 23 15  1  0     0  0
 24 26  2  0     0  0
 25 17  2  0     0  0
 26 22  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29  7  2  0     0  0
 30 29  1  0     0  0
 31 30  2  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
 12  6  1  0     0  0
 31 25  1  0     0  0
  5  9  2  0     0  0
 10  8  2  0     0  0
 36 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.95860731484177

><pIC50 value against TTDR00716>
6.95860731484177

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    2.6417   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7417   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.4875    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 17  1  0     0  0
  6 10  1  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9 11  3  0     0  0
 10  5  2  0     0  0
 11 21  1  0     0  0
 12  2  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  1  2  0     0  0
 17 18  1  0     0  0
 20 18  1  1     0  0
 19 14  1  0     0  0
 20 12  1  0     0  0
 21 26  2  0     0  0
 22 13  1  0     0  0
 23  7  1  0     0  0
 24  3  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 22  2  0     0  0
 29 30  1  0     0  0
 30 24  2  0     0  0
 20 19  1  0     0  0
 29 15  2  0     0  0
  6  8  2  0     0  0
 25 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.16749108729376

><pIC50 value against TTDR00716>
5.16749108729376

$$$$

          11280715062D 1   1.00000     0.00000     0

 21 22  0     1  0            999 V2000
    9.0625   -6.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -8.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -6.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2167   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -7.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6875   -5.7500    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5667   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -6.5792    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3292   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -5.4042    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  2  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8  4  2  0     0  0
  9 16  2  0     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12  6  1  0     0  0
 13 11  1  0     0  0
 14 19  1  0     0  0
 15  7  2  0     0  0
 16  8  1  0     0  0
 17  1  1  0     0  0
 18  2  1  0     0  0
 11 19  1  6     0  0
 20 17  2  0     0  0
 21 20  1  0     0  0
 21 18  2  0     0  0
 15  9  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.26520017041115

><pIC50 value against TTDR00716>
6.26520017041115

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   10.0500   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667   -0.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    9.8667    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4667   -2.3042    0.0000 N   0  3  0  0  0  0           0  0  0
   11.2125   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -1.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   10.5792   -2.1417    0.0000 N   0  0  3  0  0  0           0  0  0
   10.5542   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2667    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6667   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1667   -2.1292    0.0000 O   0  5  0  0  0  0           0  0  0
   10.9875   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0750   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1042   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0500    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9917   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5125    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4917   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3167   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375    1.0750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.1625    0.1708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.5042   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9625   -3.1167    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 24  1  0     0  0
  5  2  1  0     0  0
  2  6  1  0     0  0
  7 19  1  0     0  0
  8  7  1  0     0  0
  9  5  2  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 18  1  0     0  0
 18  6  1  0     0  0
 19 20  1  0     0  0
 20  6  1  0     0  0
 21  9  1  0     0  0
 22  8  2  0     0  0
 23 32  1  0     0  0
 24 33  2  0     0  0
 25 28  1  0     0  0
 26 15  1  0     0  0
 27 10  2  0     0  0
 28 12  2  0     0  0
 29 27  1  0     0  0
 30 13  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 26  1  0     0  0
 29 13  2  0     0  0
 16  9  1  0     0  0
  7 17  1  0     0  0
 21 25  2  0     0  0
 23  4  2  0     0  0
M  CHG  2   4   1  14  -1
M  END

><pIC50 value against TTDC00065>
6.48148606012211

><pIC50 value against TTDR00716>
6.48148606012211

$$$$

          11280715122D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -7.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -7.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -7.4792    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  2  2  0     0  0
  7 21  1  0     0  0
  8  7  1  0     0  0
  9 13  1  0     0  0
 10  3  1  0     0  0
 11 32  1  0     0  0
 12  5  2  0     0  0
 13 11  1  0     0  0
  1 14  1  1     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17 15  2  0     0  0
 18  8  1  0     0  0
 19  6  1  0     0  0
 20 27  1  0     0  0
 21 28  1  0     0  0
 22 10  2  0     0  0
 23  8  2  0     0  0
 24  9  2  0     0  0
 25 10  1  0     0  0
 26  4  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29  5  1  0     0  0
 30 22  1  0     0  0
 31 36  1  0     0  0
 32 37  1  0     0  0
 33 17  1  0     0  0
 34 18  1  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
 37 34  1  0     0  0
 38 16  1  0     0  0
 39 16  1  0     0  0
 40 39  1  0     0  0
 41 38  1  0     0  0
 20  7  1  0     0  0
 19 25  1  0     0  0
 26 30  2  0     0  0
 12 17  1  0     0  0
 31 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.36653154442041

><pIC50 value against TTDR00716>
8.36653154442041

$$$$

  SciTegic01161211252D

 27 26  0  0  0  0            999 V2000
    9.9292   -2.9125    0.0000 P   0  0
    8.4917   -2.9125    0.0000 P   0  0
    9.2042   -3.3250    0.0000 O   0  0
    5.6417   -2.9125    0.0000 C   0  0
    9.9792   -3.7750    0.0000 O   0  0
   10.6667   -2.9042    0.0000 O   0  0
    8.5125   -3.9625    0.0000 O   0  0
    5.6292   -2.3000    0.0000 C   0  0
    9.9292   -2.0875    0.0000 O   0  0
    8.4917   -2.0875    0.0000 O   0  0
    6.3542   -3.3250    0.0000 C   0  0
    7.7792   -3.3250    0.0000 O   0  0
    2.7792   -2.9125    0.0000 C   0  0
   -0.0833   -2.9125    0.0000 C   0  0
    0.6292   -3.3250    0.0000 C   0  0
    3.4917   -3.3250    0.0000 C   0  0
    7.0667   -2.9125    0.0000 C   0  0
    4.2042   -2.9125    0.0000 C   0  0
    1.3542   -2.9125    0.0000 C   0  0
    4.9167   -3.3250    0.0000 C   0  0
    2.0667   -3.3250    0.0000 C   0  0
    6.1667   -1.9875    0.0000 C   0  0
    5.2042   -2.7375    0.0000 C   0  0
    5.1042   -2.0000    0.0000 C   0  0
   -0.7958   -3.3250    0.0000 C   0  0
   -0.0833   -2.0875    0.0000 C   0  0
    2.7792   -2.0875    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4 11  2  0
  5  1  1  0
  6  1  1  0
  7  2  1  0
  8  4  1  0
  9  1  2  0
 10  2  2  0
 11 17  1  0
 12  2  1  0
 13 16  2  0
 14 15  2  0
 15 19  1  0
 16 18  1  0
 17 12  1  0
 18 20  1  0
 19 21  1  0
 20  4  1  0
 21 13  1  0
 22  8  1  0
 23  8  1  0
 24  8  1  0
 25 14  1  0
 26 14  1  0
 27 13  1  0
M  END

><pIC50 value against TTDC00065>
7.50863830616573

><pIC50 value against TTDR00716>
7.50863830616573

$$$$

          11280715092D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -1.1333   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -3.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2333   -2.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4667   -3.6042    0.0000 N   0  3  0  0  0  0           0  0  0
   -0.8375    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    0.8583    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8333   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4500   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0750    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7750   -4.1292    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.9125    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    1.1458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4625   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 20  1  0     0  0
  7 22  1  0     0  0
  8  3  2  0     0  0
  9  5  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  9  3  0     0  0
 13  2  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  7  1  0     0  0
 19 14  1  0     0  0
 20 24  1  0     0  0
 21 23  1  0     0  0
 22 25  2  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 13  1  0     0  0
 28 16  2  0     0  0
 29 31  1  0     0  0
 30 26  1  0     0  0
 31 34  2  0     0  0
 32 14  1  0     0  0
 33 17  2  0     0  0
 34 25  1  0     0  0
 35 33  1  0     0  0
  6 21  1  0     0  0
 19 10  1  0     0  0
 35 32  2  0     0  0
 15 26  2  0     0  0
 29  7  2  0     0  0
M  CHG  2   7   1  18  -1
M  END

><pIC50 value against TTDC00065>
7.42021640338319

><pIC50 value against TTDR00716>
7.42021640338319

$$$$

  SciTegic01161211252D

 26 25  0  0  0  0            999 V2000
    9.9667   -2.9125    0.0000 P   0  0
    8.5417   -2.9125    0.0000 P   0  0
    9.2542   -3.3250    0.0000 O   0  0
    5.6792   -2.9125    0.0000 C   0  0
    5.6792   -2.3000    0.0000 C   0  0
    9.9792   -3.7417    0.0000 O   0  0
   10.8167   -2.9042    0.0000 O   0  0
    8.5417   -3.8375    0.0000 O   0  0
    9.9667   -2.0875    0.0000 O   0  0
    8.5417   -2.0875    0.0000 O   0  0
    6.3917   -3.3250    0.0000 C   0  0
    7.8250   -3.3250    0.0000 O   0  0
    2.8250   -2.9125    0.0000 C   0  0
   -0.0333   -2.9125    0.0000 C   0  0
    0.6792   -3.3250    0.0000 C   0  0
    3.5375   -3.3250    0.0000 C   0  0
    5.1417   -1.9917    0.0000 C   0  0
    7.1125   -2.9125    0.0000 C   0  0
    4.2542   -2.9125    0.0000 C   0  0
    1.3917   -2.9125    0.0000 C   0  0
    4.9667   -3.3250    0.0000 C   0  0
    2.1042   -3.3250    0.0000 C   0  0
    6.2042   -1.9875    0.0000 C   0  0
   -0.7458   -3.3250    0.0000 C   0  0
   -0.0333   -2.0875    0.0000 C   0  0
    2.8250   -2.0875    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4 11  2  0
  5  4  1  0
  6  1  1  0
  7  1  1  0
  8  2  1  0
  9  1  2  0
 10  2  2  0
 11 18  1  0
 12  2  1  0
 13 16  2  0
 14 15  2  0
 15 20  1  0
 16 19  1  0
 17  5  2  0
 18 12  1  0
 19 21  1  0
 20 22  1  0
 21  4  1  0
 22 13  1  0
 23  5  1  0
 24 14  1  0
 25 14  1  0
 26 13  1  0
M  END

><pIC50 value against TTDC00065>
7.74472749489669

><pIC50 value against TTDR00716>
7.74472749489669

$$$$

  SciTegic06141115222D

 39 40  0  0  1  0            999 V2000
    6.3877   -6.5449    0.0000 C   0  0  1  0  0  0
    6.1023   -5.7626    0.0000 C   0  0
    5.2889   -5.6219    0.0000 N   0  0
    7.2043   -6.6883    0.0000 O   0  0
    9.4084   -8.5397    0.0000 C   0  0
    4.1869   -4.6962    0.0000 C   0  0
    9.6906   -9.3193    0.0000 C   0  0  2  0  0  0
    5.0035   -4.8396    0.0000 C   0  0  2  0  0  0
    8.5854   -8.3909    0.0000 N   0  0
    5.8534   -7.1811    0.0000 C   0  0  1  0  0  0
    4.5043   -3.0723    0.0000 S   0  3
    5.5378   -4.2035    0.0000 C   0  0
    6.6367   -5.1265    0.0000 O   0  0
    5.0363   -7.0317    0.0000 O   0  0
    9.9331   -7.8955    0.0000 O   0  0
    3.6525   -5.3323    0.0000 O   0  0
    9.4444  -10.7345    0.0000 S   0  0
    4.2221   -2.2927    0.0000 O   0  5
    9.1562   -9.9555    0.0000 C   0  0
    8.9073  -11.3739    0.0000 S   0  0
    9.1986  -12.1557    0.0000 C   0  0
    5.2589   -3.4266    0.0000 C   0  0
    7.4833   -7.4652    0.0000 C   0  0  1  0  0  0
    6.1383   -7.9574    0.0000 C   0  0
   10.5104   -9.4655    0.0000 N   0  0
    8.3031   -7.6114    0.0000 C   0  0
    3.9047   -3.9166    0.0000 O   0  0
    4.4992   -7.6711    0.0000 C   0  0
    6.9489   -8.1014    0.0000 C   0  0
    3.6853   -7.5244    0.0000 C   0  0
    3.6772   -3.1501    0.0000 C   0  0
    8.6696  -12.7854    0.0000 C   0  0
   10.0125  -12.3023    0.0000 C   0  0
    8.3720  -12.2395    0.0000 C   0  0
    3.3939   -6.7427    0.0000 C   0  0
    3.1595   -8.1569    0.0000 C   0  0
    2.5757   -6.6143    0.0000 C   0  0
    2.3440   -8.0252    0.0000 C   0  0
    2.0472   -7.2499    0.0000 C   0  0
  1  2  1  1
  3  2  1  0
  4  1  1  0
  5  9  1  0
  6  8  1  0
  7  5  1  0
  8  3  1  0
  9 26  1  0
 10  1  1  0
 11 22  1  0
  8 12  1  6
 13  2  2  0
 10 14  1  6
 15  5  2  0
 16  6  2  0
 17 19  1  0
 18 11  1  0
  7 19  1  1
 20 17  1  0
 21 20  1  0
 22 12  1  0
 23  4  1  0
 24 10  1  0
 25  7  1  0
 23 26  1  1
 27  6  1  0
 28 14  1  0
 29 24  1  0
 30 28  1  0
 31 11  1  0
 32 21  1  0
 33 21  1  0
 34 21  1  0
 35 30  2  0
 36 30  1  0
 37 35  1  0
 38 36  2  0
 39 38  1  0
 23 29  1  0
 37 39  2  0
M  CHG  2  11   1  18  -1
M  END

><pIC50 value against TTDC00065>
5.65757731917779

><pIC50 value against TTDR00716>
5.65757731917779

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -0.3208   -0.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2667    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6250   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -5.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2125    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    0.6083    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 27  1  0     0  0
  3  1  1  0     0  0
  4 18  1  0     0  0
  5 11  2  0     0  0
  6 14  1  0     0  0
  7 25  2  0     0  0
  8  7  1  0     0  0
  9 24  2  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 30  2  0     0  0
 13 16  3  0     0  0
 14  3  1  0     0  0
 15 31  2  0     0  0
 16 12  1  0     0  0
 17  3  2  0     0  0
 18  6  1  0     0  0
 19 26  1  0     0  0
 20  1  1  0     0  0
 21  8  1  0     0  0
 22 19  1  0     0  0
 23 19  1  0     0  0
 24 21  1  0     0  0
 25 29  1  0     0  0
 26 15  1  0     0  0
 27 32  1  0     0  0
 28  4  2  0     0  0
 29 20  1  0     0  0
 30 34  1  0     0  0
 31 33  1  0     0  0
 32  6  1  0     0  0
 33 21  2  0     0  0
 34 29  2  0     0  0
  5 17  1  0     0  0
  7 12  1  0     0  0
  2  4  1  0     0  0
  9 10  1  0     0  0
  9 15  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.18045606445813

><pIC50 value against TTDR00716>
9.18045606445813

$$$$

          11280715242D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -2.6083    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583    0.6208    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5000    1.9458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8875    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9083    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1625   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6958    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -0.6792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1750    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5250   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.1458    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  3  3  0     0  0
  5 12  1  0     0  0
  6  1  1  0     0  0
  7 17  2  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10 14  3  0     0  0
 11 13  3  0     0  0
 12  1  2  0     0  0
 13 20  1  0     0  0
 14 24  1  0     0  0
 15  4  1  0     0  0
 16  6  1  0     0  0
 17 18  1  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20 25  1  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 17  1  0     0  0
 24 28  1  0     0  0
 25 23  2  0     0  0
 26 15  1  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29  2  1  0     0  0
 30 15  1  0     0  0
 31 15  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
  9  5  2  0     0  0
 24 27  2  0     0  0
 19 20  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.06048074738138

><pIC50 value against TTDR00716>
9.06048074738138

$$$$

          11280714542D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    4.7292   -2.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7292   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5875   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -0.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.4958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1917   -3.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  5  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  9  1  0     0  0
  9 15  2  0     0  0
 10  5  2  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13 18  1  0     0  0
 14  2  1  0     0  0
 15 10  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18  4  2  0     0  0
 19  8  1  0     0  0
 20 16  1  0     0  0
 21  6  2  0     0  0
 22 14  2  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25  8  1  0     0  0
 26 22  1  0     0  0
 27 29  2  0     0  0
 28 23  2  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 11  1  0     0  0
 33 14  1  0     0  0
 34 33  2  0     0  0
 35 34  1  0     0  0
 20 10  1  0     0  0
  2  3  1  0     0  0
  9 12  1  0     0  0
 35 26  2  0     0  0
 27 28  1  0     0  0
 17 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715282D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    3.9292   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9292   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.4208    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8917   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    1.8958    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7042   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0667    2.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3417   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7750   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    0.4333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.3708   -1.2375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2125    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9 21  2  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  1  2  0     0  0
 13 16  1  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16  6  2  0     0  0
 17  7  2  0     0  0
 18  4  1  0     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21 17  1  0     0  0
 22 14  2  0     0  0
 23  8  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 22  1  0     0  0
 27 28  2  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 10  1  0     0  0
 33 14  1  0     0  0
 34 33  2  0     0  0
 35 34  1  0     0  0
 19 18  2  0     0  0
  3  5  1  0     0  0
  9 11  1  0     0  0
 35 26  2  0     0  0
 29 27  1  0     0  0
 13 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.30102999566398

><pIC50 value against TTDR00716>
8.30102999566398

$$$$

          11280715402D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    4.1917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -3.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1875   -2.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2667   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5542   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.3792    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.0125   -1.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4625   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  3  2  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19  7  1  0     0  0
 20 10  1  0     0  0
 21  9  1  0     0  0
 22 31  1  0     0  0
 23  5  2  0     0  0
 24 18  2  0     0  0
 25 26  1  0     0  0
 26 11  2  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29  7  1  0     0  0
 30  7  1  0     0  0
 31 19  2  0     0  0
 32 34  1  0     0  0
 33 19  1  0     0  0
 34 33  2  0     0  0
  8 15  1  0     0  0
 32 22  2  0     0  0
 21 20  1  0     0  0
 17 25  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.52287874528034

><pIC50 value against TTDR00716>
6.52287874528034

$$$$

          11280715372D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    5.9667    0.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3000   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4292   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7667    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.3042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 14  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  7  9  3  0     0  0
  8  4  2  0     0  0
  9 16  1  0     0  0
 13 10  1  1     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14 10  1  0     0  0
 15  3  2  0     0  0
 16 21  1  0     0  0
 17 12  1  0     0  0
 18  1  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 21 23  2  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 13  1  0     0  0
 25 19  1  0     0  0
 26 19  2  0     0  0
 27 18  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
 24 28  1  0     0  0
 31 30  1  0     0  0
  5  6  2  0     0  0
 16 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.09691001300806

><pIC50 value against TTDR00716>
8.09691001300806

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    3.2917    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    2.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2792    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    1.0708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4375    0.9958    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1750    2.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500    1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167    3.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3708    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    3.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    0.1958    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4417   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.4542    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2750   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  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 10  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 19  1  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16 13  3  0     0  0
 17  9  1  0     0  0
 18 20  3  0     0  0
 19  7  2  0     0  0
 20 27  1  0     0  0
 21  5  2  0     0  0
 22 10  1  0     0  0
 23 12  2  0     0  0
 24 22  1  0     0  0
 25 22  2  0     0  0
 26 12  1  0     0  0
 27 31  2  0     0  0
 28  4  1  0     0  0
 29 23  1  0     0  0
 30 24  2  0     0  0
 31 25  1  0     0  0
 32  8  2  0     0  0
 33  9  1  0     0  0
 34 32  1  0     0  0
 35 34  2  0     0  0
  4  5  1  0     0  0
 35 23  1  0     0  0
 27 30  1  0     0  0
 17 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.20065945054642

><pIC50 value against TTDR00716>
8.20065945054642

$$$$

          11280715352D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -2.1083    0.5708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4750    2.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4000    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1708    2.0375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1750   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9875    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
  2 22  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 11  2  0     0  0
  6 14  1  0     0  0
  7 20  2  0     0  0
  8  7  1  0     0  0
  9 21  2  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 26  2  0     0  0
 13 15  3  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16  3  2  0     0  0
 17  6  1  0     0  0
 18  1  1  0     0  0
 19  8  1  0     0  0
 20 25  1  0     0  0
 21 19  1  0     0  0
 22 27  1  0     0  0
 23  4  2  0     0  0
 24 28  2  0     0  0
 25 18  1  0     0  0
 26 30  1  0     0  0
 27  6  1  0     0  0
 28 29  1  0     0  0
 29 19  2  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 31  1  0     0  0
 33 32  1  0     0  0
  5 16  1  0     0  0
  7 12  1  0     0  0
  2  4  1  0     0  0
  9 10  1  0     0  0
  9 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.50863830616573

><pIC50 value against TTDR00716>
9.50863830616573

$$$$

          11280714452D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    5.5667   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -3.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0792   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -3.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.8292    0.0000 O   0  5  0  0  0  0           0  0  0
    7.8917   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -2.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -1.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -5.2542    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7625   -5.4000    0.0000 Li  0  3  0  0  0  0           0  0  0
    2.9167    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 11  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 15  1  0     0  0
  9 13  1  0     0  0
 10  4  1  0     0  0
 11 33  1  0     0  0
 12 14  2  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15 11  2  0     0  0
 16  3  2  0     0  0
 17  1  2  0     0  0
 18  2  2  0     0  0
 19 24  2  0     0  0
 20  9  1  0     0  0
 21  9  2  0     0  0
 22  7  1  0     0  0
 23 10  2  0     0  0
 24 23  1  0     0  0
 25 12  1  0     0  0
 26 17  1  0     0  0
 27 26  2  0     0  0
 28 19  1  0     0  0
 13 29  1  6     0  0
 30 35  1  0     0  0
 31 36  1  0     0  0
 33 30  1  0     0  0
 34  7  2  0     0  0
 35 26  1  0     0  0
 36 29  1  0     0  0
 37 22  1  0     0  0
 38 22  2  0     0  0
 39 31  1  0     0  0
 40 34  1  0     0  0
 41 40  2  0     0  0
 16 27  1  0     0  0
 41 38  1  0     0  0
  4  8  2  0     0  0
 19 12  1  0     0  0
M  CHG  2  20  -1  32   1
M  END

><pIC50 value against TTDC00065>
8.30980391997149

><pIC50 value against TTDR00716>
8.30980391997149

$$$$

          11280715222D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
   -1.3250   -0.6167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6500   -0.5792    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0708    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125   -1.0917    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.5958   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1708   -1.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2500   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000    2.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2750   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5833   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6000    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 17  1  0     0  0
 11  2  1  0     0  0
 12 15  3  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 21  1  0     0  0
 16  5  1  0     0  0
 17  9  2  0     0  0
 18  3  1  0     0  0
  4 19  1  6     0  0
 20  8  2  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
 24  8  1  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
 28 26  2  0     0  0
 29 28  1  0     0  0
  5  2  1  0     0  0
 16 22  2  0     0  0
 27 29  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.05799194697769

><pIC50 value against TTDR00716>
8.05799194697769

$$$$

          11280715382D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    8.8750   -2.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3417   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0167   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5542   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -5.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0417   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2875   -2.8917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4375   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 19  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11 17  3  0     0  0
 12  6  1  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16  4  2  0     0  0
 17 22  1  0     0  0
 18  3  1  0     0  0
 19 12  1  0     0  0
 20  2  2  0     0  0
 21 10  2  0     0  0
 22 26  1  0     0  0
 23 18  1  0     0  0
 24 21  1  0     0  0
 25 27  1  0     0  0
 26 28  2  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 10  1  0     0  0
 30 15  2  0     0  0
 31 14  2  0     0  0
 32 21  1  0     0  0
 33 29  2  0     0  0
 34 31  1  0     0  0
 35 34  2  0     0  0
 36 33  1  0     0  0
 13 15  1  0     0  0
 30 35  1  0     0  0
 36 32  2  0     0  0
  5  9  2  0     0  0
 22 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8

><pIC50 value against TTDR00716>
8

$$$$

          11280715222D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292    2.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9125    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 12  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14 11  2  0     0  0
 15 13  2  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  6  1  0     0  0
 19  9  2  0     0  0
 20  5  1  0     0  0
 21 14  1  0     0  0
 22 26  2  0     0  0
 23 14  1  0     0  0
 24  2  1  0     0  0
 25 20  1  0     0  0
 26 23  1  0     0  0
 27 31  2  0     0  0
 28 23  2  0     0  0
 29 25  1  0     0  0
 30 25  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 33 29  2  0     0  0
 34 32  2  0     0  0
  6  3  1  0     0  0
 21 18  2  0     0  0
 34 33  1  0     0  0
 10 15  1  0     0  0
 22 27  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.10237290870956

><pIC50 value against TTDR00716>
8.10237290870956

$$$$

          11280715262D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    5.0167    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    2.6333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6000    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000    3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083    1.4583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4542    1.3875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    2.7833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4625    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    3.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    1.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0375   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417    3.4708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -2.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    3.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -1.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.1083   -0.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.1750    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 17  1  0     0  0
 10 13  2  0     0  0
 11 22  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  1  1  0     0  0
 15  4  1  0     0  0
 16  3  1  0     0  0
 17 16  1  0     0  0
 18 10  1  0     0  0
 19 14  3  0     0  0
 20  8  1  0     0  0
 21 23  3  0     0  0
 22  7  2  0     0  0
 23 24  1  0     0  0
 24 29  2  0     0  0
 25  5  2  0     0  0
 26 15  1  0     0  0
 27 18  2  0     0  0
 28 12  2  0     0  0
 29 28  1  0     0  0
 30  2  1  0     0  0
 31 26  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
 34 32  1  0     0  0
 35  8  1  0     0  0
 36 15  2  0     0  0
 37 18  1  0     0  0
 38 36  1  0     0  0
 39 37  2  0     0  0
 40 39  1  0     0  0
 41 38  2  0     0  0
  3  2  1  0     0  0
 41 31  1  0     0  0
 20 11  2  0     0  0
 24 10  1  0     0  0
 40 32  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280714452D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    3.0042   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.2167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8833    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9083    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -4.0417    0.0000 O   0  5  0  0  0  0           0  0  0
    5.3292   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3333    0.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4833    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417   -4.4667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2667   -4.9917    0.0000 Li  0  3  0  0  0  0           0  0  0
    0.3542    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10 33  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17 25  2  0     0  0
 18 17  1  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
 21  7  1  0     0  0
 22 18  2  0     0  0
 23 14  1  0     0  0
 24 14  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 15  1  0     0  0
 28 27  2  0     0  0
 11 29  1  6     0  0
 30 35  1  0     0  0
 31 36  1  0     0  0
 33 30  1  0     0  0
 34  7  2  0     0  0
 35 27  1  0     0  0
 36 29  1  0     0  0
 37 18  1  0     0  0
 38 21  1  0     0  0
 39 21  2  0     0  0
 40 31  1  0     0  0
 41 34  1  0     0  0
 42 41  2  0     0  0
 13 28  1  0     0  0
 42 39  1  0     0  0
  4  8  2  0     0  0
 26 17  1  0     0  0
M  CHG  2  19  -1  32   1
M  END

><pIC50 value against TTDC00065>
8.18045606445813

><pIC50 value against TTDR00716>
8.18045606445813

$$$$

          11280715392D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -1.7833   -0.3417    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3333   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3708   -2.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2250   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.6292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5208    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3125   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.4542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3583   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.0958    0.1125    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.6500   -1.3917    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
  1  5  1  0     0  0
  6 15  1  0     0  0
  7  6  1  0     0  0
  8 22  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  8  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16  5  1  0     0  0
 17 14  1  0     0  0
 18 10  1  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21 31  1  0     0  0
 22 32  1  0     0  0
 23  9  1  0     0  0
 24 10  1  0     0  0
 25 11  2  0     0  0
 26  3  2  0     0  0
 27 19  2  0     0  0
 28 29  1  0     0  0
 29 12  2  0     0  0
 30 13  1  0     0  0
 31 30  1  0     0  0
 32 30  1  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
 35 11  1  0     0  0
  6 17  1  0     0  0
 23 24  1  0     0  0
 18 28  2  0     0  0
 26 27  1  0     0  0
 21  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.99139982823808

><pIC50 value against TTDR00716>
6.99139982823808

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    1.8667    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    0.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5792    0.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9750    1.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625    2.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5625    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7167    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    2.5958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.7042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5 18  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9 14  3  0     0  0
 10  2  1  0     0  0
 11 17  3  0     0  0
 12 23  2  0     0  0
 13  1  2  0     0  0
 14 12  1  0     0  0
 15 16  2  0     0  0
 16  6  1  0     0  0
 17 24  1  0     0  0
 18 21  1  0     0  0
 19  5  2  0     0  0
 20  7  2  0     0  0
 21  8  1  0     0  0
 22  6  2  0     0  0
 23 22  1  0     0  0
 24 28  2  0     0  0
 25 18  2  0     0  0
 26 15  1  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29  2  1  0     0  0
 30  7  1  0     0  0
 31 27  1  0     0  0
 32 30  2  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
  4 10  2  0     0  0
 15 12  1  0     0  0
 19 24  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.88605664769316

><pIC50 value against TTDR00716>
6.88605664769316

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 25  0     1  0            999 V2000
    9.7417   -3.2667    0.0000 P   0  0  3  0  0  0           0  0  0
    8.3167   -3.2792    0.0000 C   0  0  2  0  0  0           0  0  0
    9.0292   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8917   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7375   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6000   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8875   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7375   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0250   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  6     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  6  2  0     0  0
 10  5  2  0     0  0
 11  7  2  0     0  0
 12 15  2  0     0  0
 13 14  2  0     0  0
 14 19  1  0     0  0
 15 20  1  0     0  0
 16  1  1  0     0  0
 17  1  1  0     0  0
 18  6  1  0     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23 11  1  0     0  0
 24 13  1  0     0  0
 25 13  1  0     0  0
 26 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.60205999132796

><pIC50 value against TTDR00716>
6.60205999132796

$$$$

          11280715272D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    6.6542   -6.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3625   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.7917    0.0000 S   0  0  0  0  0  0           0  0  0
    8.0875   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6792   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -7.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6792   -8.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0792   -5.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9542   -4.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    7.3042   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -7.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -7.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -5.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.0667   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -5.2917    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4 14  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9 13  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15  4  1  0     0  0
 16 15  2  0     0  0
 17  2  1  0     0  0
 18 19  2  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22 17  2  0     0  0
 23 20  2  0     0  0
 24 22  1  0     0  0
  2  7  2  0     0  0
  9 18  1  0     0  0
 23 22  1  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.60205999132796

><pIC50 value against TTDR00716>
5.60205999132796

$$$$

          11280715202D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    5.5958   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -6.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0083   -7.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -4.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7125    1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -6.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5875    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1208   -2.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542   -2.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2917   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1833   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500    0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -8.1125    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1208   -0.9958    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -3.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125   -8.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2792   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4750    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2792   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0708   -7.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4500    1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -9.7792    0.0000 S   0  0  0  0  0  0           0  0  0
   11.0625   -0.4875    0.0000 S   0  0  0  0  0  0           0  0  0
    9.9542   -9.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0042   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0042    1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8958   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3167   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3167    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  8  3  1  1     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  2  1  0     0  0
 11 13  1  1     0  0
 14 16  1  0     0  0
 15  4  1  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18  1  2  0     0  0
 19  4  2  0     0  0
 20  5  2  0     0  0
 21 14  2  0     0  0
 15 22  1  1     0  0
 23  8  1  0     0  0
 24 14  1  0     0  0
 16 25  1  6     0  0
 26 28  1  0     0  0
 27 30  1  0     0  0
 28 15  1  0     0  0
 29 12  2  0     0  0
 30 25  1  0     0  0
 31 17  2  0     0  0
 32 27  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 35 29  1  0     0  0
 36 31  1  0     0  0
 17  7  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.27984069659404

><pIC50 value against TTDR00716>
6.27984069659404

$$$$

          11280715002D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    2.0542   -6.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5500   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -5.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0875   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -4.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3167   -7.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -6.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6417   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -9.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 14  1  0     0  0
  5  7  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  6  2  0     0  0
 10  9  1  0     0  0
 11  2  2  0     0  0
 12 21  2  0     0  0
 13  1  1  0     0  0
 14 19  2  0     0  0
 15  2  1  0     0  0
 16  4  1  0     0  0
 17 15  1  0     0  0
 18  8  2  0     0  0
 19 17  1  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
 22  8  1  0     0  0
 23 27  2  0     0  0
 24 23  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  6  1  0     0  0
 30 31  1  0     0  0
 31 29  2  0     0  0
 32 16  2  0     0  0
 33 16  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
  5 11  1  0     0  0
 23 28  1  0     0  0
  4  3  2  0     0  0
 36 35  2  0     0  0
 30 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.53760200210104

><pIC50 value against TTDR00716>
5.53760200210104

$$$$

          11280715322D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.3792   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9792   -2.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -5.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7917   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7375   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 17  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9 15  1  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13 10  2  0     0  0
 14 12  1  0     0  0
 15  8  2  0     0  0
 16  2  1  0     0  0
 17 16  1  0     0  0
 18  1  2  0     0  0
 19 14  1  0     0  0
 20  4  1  0     0  0
 21 19  1  0     0  0
 22  5  1  0     0  0
 23  6  1  0     0  0
 24 12  1  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 20  2  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 30 27  1  0     0  0
 31 26  2  0     0  0
 32 25  1  0     0  0
 33 31  1  0     0  0
 24 30  2  0     0  0
  6  3  1  0     0  0
 23 29  2  0     0  0
 32 33  2  0     0  0
  9 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.22184874961636

><pIC50 value against TTDR00716>
6.22184874961636

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.3167    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    1.7708    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3042    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083    0.5958    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4625    0.5250    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1500    1.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417    2.6083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    3.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -0.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7500   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  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 10  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 19  1  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16 13  3  0     0  0
 17  9  1  0     0  0
 18 20  3  0     0  0
 19  7  2  0     0  0
 20 27  1  0     0  0
 21  5  2  0     0  0
 22 10  1  0     0  0
 23 12  2  0     0  0
 24 22  1  0     0  0
 25 22  2  0     0  0
 26 12  1  0     0  0
 27 31  2  0     0  0
 28  4  1  0     0  0
 29 23  1  0     0  0
 30 24  2  0     0  0
 31 25  1  0     0  0
 32  8  2  0     0  0
 33  9  1  0     0  0
 34 32  1  0     0  0
 35 34  2  0     0  0
  4  5  1  0     0  0
 35 23  1  0     0  0
 27 30  1  0     0  0
 17 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.74472749489669

><pIC50 value against TTDR00716>
8.74472749489669

$$$$

          11280715002D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    6.5292   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    0.9458    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8125   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917    0.5333    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417    2.1875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9542   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  2  0     0  0
  4  9  2  0     0  0
  5  7  1  0     0  0
  6  2  2  0     0  0
  7  1  2  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10 12  2  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16 14  2  0     0  0
 17  4  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 22  1  0     0  0
 26 13  2  0     0  0
 27 13  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
  3  6  1  0     0  0
 18 17  2  0     0  0
 30 29  2  0     0  0
 22 24  2  0     0  0
 10 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.74472749489669

><pIC50 value against TTDR00716>
6.74472749489669

$$$$

          11280715202D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    8.8167   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5292   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9542   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3875   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9542   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8167   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6750   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2417   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9542   -7.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2500   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  5  2  0     0  0
 16  8  2  0     0  0
 17 11  1  0     0  0
  7 18  1  6     0  0
 19  5  1  0     0  0
  9 20  1  6     0  0
 21 23  1  0     0  0
 22 28  1  0     0  0
 23  8  1  0     0  0
 24  6  1  0     0  0
 25 29  1  0     0  0
 26 24  2  0     0  0
 27 11  1  0     0  0
 28 20  1  0     0  0
 29 21  1  0     0  0
 30 26  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 33 22  1  0     0  0
 34 18  1  0     0  0
 35 25  2  0     0  0
 36 25  1  0     0  0
 37 32  1  0     0  0
 38 27  2  0     0  0
 39 38  1  0     0  0
 40 35  1  0     0  0
 41 36  2  0     0  0
 42 41  1  0     0  0
 17 30  2  0     0  0
 39 31  2  0     0  0
 42 40  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.63827216398241

><pIC50 value against TTDR00716>
6.63827216398241

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    7.0542   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9417   -5.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3750   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -5.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2292   -5.3375    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8292   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -5.2500    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0917   -7.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -6.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -5.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3125   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.8625    0.0000 C   0  0  1  0  0  0           0  0  0
    9.1125   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5125   -4.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9125   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -4.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292   -5.4042    0.0000 S   0  0  0  0  0  0           0  0  0
    7.8792   -3.7000    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4292   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -8.4125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10 12  1  0     0  0
 11  3  2  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 13  1  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17 10  2  0     0  0
 18  8  1  0     0  0
 19 18  1  0     0  0
 20 10  1  0     0  0
  9 21  1  1     0  0
 12 22  1  6     0  0
 23 19  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 19 26  1  6     0  0
 27 22  1  0     0  0
 28 13  2  0     0  0
 29 14  2  0     0  0
 30 25  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 28  1  0     0  0
 34 33  2  0     0  0
 14 11  1  0     0  0
 29 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.08618614761628

><pIC50 value against TTDR00716>
5.08618614761628

$$$$

          11280715452D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
   -0.1708   -2.8667    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0208    0.4250    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7292    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -2.0375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9500    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9958   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0625   -0.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7375    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.6292    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.1750   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    1.4000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0833    1.6458    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.3875   -0.2792    0.0000 H   0  0  0  0  0  0           0  0  0
  2 15  1  1     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  8  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 23  1  0     0  0
 16  6  1  0     0  0
 17 12  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20  9  1  0     0  0
 21  7  2  0     0  0
 22 18  1  0     0  0
 23 19  1  0     0  0
 24  8  1  0     0  0
 25  1  1  0     0  0
 26 20  2  0     0  0
 27 17  1  0     0  0
 28 26  1  0     0  0
  2 29  1  6     0  0
 22 15  1  0     0  0
 10 11  2  0     0  0
 21 26  1  0     0  0
 16 17  2  0     0  0
M  END

><pIC50 value against TTDC00065>


><pIC50 value against TTDR00716>


$$$$

  CDK    10/19/10,15:45

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.5269    3.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    2.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    3.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -1.4045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0 
  2  3  2  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5 25  2  0  0  0  0 
  6 25  1  0  0  0  0 
  7  8  2  0  0  0  0 
  7 20  1  0  0  0  0 
  8 26  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 21  1  0  0  0  0 
 10 34  1  0  0  0  0 
 11 20  2  0  0  0  0 
 11 22  1  0  0  0  0 
 12 22  1  0  0  0  0 
 12 23  1  0  0  0  0 
 13 20  1  0  0  0  0 
 13 27  3  0  0  0  0 
 14 24  2  0  0  0  0 
 14 28  1  0  0  0  0 
 15 21  1  0  0  0  0 
 15 31  1  0  0  0  0 
 16 23  1  0  0  0  0 
 16 30  1  0  0  0  0 
 17 24  1  0  0  0  0 
 17 30  1  0  0  0  0 
 18 21  2  0  0  0  0 
 18 34  1  0  0  0  0 
 19 28  2  0  0  0  0 
 19 29  1  0  0  0  0 
 22 26  2  0  0  0  0 
 23 31  1  1  0  0  0 
 24 29  1  0  0  0  0 
 25 35  1  0  0  0  0 
 26 30  1  0  0  0  0 
 31 35  1  0  0  0  0 
 32 35  2  0  0  0  0 
 33 35  2  0  0  0  0 
M  END

><pIC50 value against TTDC00065>
8.95860731484177

><pIC50 value against TTDR00716>
8.95860731484177

$$$$

          11280715292D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    9.1625   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9000    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -1.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6042   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8667   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -0.7917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9542   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2792    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8625   -0.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7500   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8125   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542    1.3708    0.0000 S   0  0  0  0  0  0           0  0  0
    1.9875   -1.6625    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3750    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.0417    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  2  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7 19  1  0     0  0
  8  3  2  0     0  0
  9  7  2  0     0  0
 10 11  1  0     0  0
 11  6  1  0     0  0
 12  2  1  0     0  0
 13  4  1  0     0  0
 14  1  2  0     0  0
 15  4  1  0     0  0
 16 10  2  0     0  0
 17 20  1  0     0  0
 18  5  1  0     0  0
 19 17  1  0     0  0
 20 21  1  0     0  0
 21 12  2  0     0  0
 22 10  1  0     0  0
 11 23  1  1     0  0
 24 26  1  0     0  0
 25 18  1  0     0  0
 26 23  1  0     0  0
 27 15  1  0     0  0
 28 15  2  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 25  1  0     0  0
 32 27  2  0     0  0
 33 28  1  0     0  0
 34 31  1  0     0  0
 35 30  1  0     0  0
 36 33  2  0     0  0
 37 34  1  0     0  0
 13 20  2  0     0  0
 36 32  1  0     0  0
  8  5  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.10790539730952

><pIC50 value against TTDR00716>
6.10790539730952

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    2.1625   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2000   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5333   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4875   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -5.0667    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6375   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 14  1  0     0  0
  9 15  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12 11  2  0     0  0
 13  5  1  0     0  0
 14  9  2  0     0  0
 15  3  1  0     0  0
 16  5  2  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 10  2  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23  4  2  0     0  0
 24 20  1  0     0  0
 25 10  1  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 19  1  0     0  0
 29 25  2  0     0  0
 30 29  1  0     0  0
  7  3  1  0     0  0
 21 20  2  0     0  0
 27 19  1  0     0  0
 12  8  1  0     0  0
 28 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.49485002168009

><pIC50 value against TTDR00716>
7.49485002168009

$$$$

          11280715042D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.5625   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -7.3042    0.0000 N   0  3  0  0  0  0           0  0  0
    6.9250   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -4.0375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5000   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -8.0375    0.0000 O   0  5  0  0  0  0           0  0  0
    7.4042   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1750   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -3.1375    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.2250   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250   -0.7250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3792   -0.8875    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.1917   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -6.2250    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 27  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 18  1  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  6  2  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15  9  1  0     0  0
 16 14  2  0     0  0
 17  7  1  0     0  0
 18 23  1  0     0  0
 19 22  1  0     0  0
 20 11  2  0     0  0
 21  9  2  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 11  1  0     0  0
 25  4  1  0     0  0
 26 33  1  0     0  0
 27 34  2  0     0  0
 28  6  1  0     0  0
 29 20  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 32 29  1  0     0  0
 33 30  2  0     0  0
 34 30  1  0     0  0
 19  8  1  0     0  0
 24 17  1  0     0  0
 25 29  2  0     0  0
 16 12  1  0     0  0
  5 26  2  0     0  0
M  CHG  2   5   1  13  -1
M  END

><pIC50 value against TTDC00065>
8.4089353929735

><pIC50 value against TTDR00716>
8.4089353929735

$$$$

          11280715282D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    6.2292   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3792   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -3.1125    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -4.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0750   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -4.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -5.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5125   -4.8000    0.0000 S   0  0  0  0  0  0           0  0  0
    8.3667   -1.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2042   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  5  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14  7  2  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
 17  5  1  0     0  0
  6 18  1  1     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 15 22  1  1     0  0
 23 18  1  0     0  0
 24 10  2  0     0  0
 25 10  1  0     0  0
 26 21  1  0     0  0
 27 17  1  0     0  0
 28 24  1  0     0  0
 29 25  2  0     0  0
 30 29  1  0     0  0
  8 13  2  0     0  0
 30 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.39794000867204

><pIC50 value against TTDR00716>
7.39794000867204

$$$$

          11280715132D 1   1.00000     0.00000     0

 30 30  0     1  0            999 V2000
    6.5292   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2417   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.4875    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9542   -2.9000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8167   -2.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5292   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2292   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.2500    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4667    0.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6667   -4.9625    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4167   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12 28  1  0     0  0
 13  5  1  0     0  0
 14 11  1  0     0  0
 15  4  1  0     0  0
 16 23  2  0     0  0
  6 17  1  6     0  0
 18 25  1  0     0  0
 19 16  1  0     0  0
 20 26  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
  5 25  1  1     0  0
 26 17  1  0     0  0
 27  7  1  0     0  0
 28 30  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 16 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.04575749056067

><pIC50 value against TTDR00716>
8.04575749056067

$$$$

          11280715022D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    3.5542   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6625    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8375    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500    1.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8542   -2.7917    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.9208    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7667   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5917    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -4.9667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3792    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    2.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 14  1  0     0  0
  5  9  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  5  2  0     0  0
 16 13  2  0     0  0
 17 16  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20 18  1  0     0  0
  9 21  1  6     0  0
 22 26  2  0     0  0
 23 31  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 22  1  0     0  0
 29  7  2  0     0  0
 30 29  1  0     0  0
 31 21  1  0     0  0
 32 30  2  0     0  0
 33 23  1  0     0  0
 34 28  1  0     0  0
 16 32  1  0     0  0
 22 27  1  0     0  0
 10  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.44977164694491

><pIC50 value against TTDR00716>
6.44977164694491

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    0.8250   -0.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8625    0.6833    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6125    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    0.5458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0875   -0.5167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6458   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2750    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -0.3667    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.4000   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    1.6708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.2000    1.9083    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.2250   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2375   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -1.7792    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  2  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  8  9  1  1     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13  6  1  0     0  0
 14 13  2  0     0  0
 15  6  1  0     0  0
 16 10  1  0     0  0
 17 10  1  0     0  0
 18  9  2  0     0  0
 19 28  1  0     0  0
 20  7  2  0     0  0
 21  5  1  0     0  0
 22 24  1  0     0  0
 23  1  1  0     0  0
 24 12  1  0     0  0
 25 16  2  0     0  0
 26 14  1  0     0  0
 27 25  1  0     0  0
 28 22  2  0     0  0
 29  8  1  0     0  0
 30 33  1  0     0  0
 31 22  1  0     0  0
 32 23  1  0     0  0
 33 31  2  0     0  0
 34 32  1  0     0  0
 29 34  1  0     0  0
 15 17  1  0     0  0
 20 25  1  0     0  0
 11 14  1  0     0  0
 19 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.39794000867204

><pIC50 value against TTDR00716>
8.39794000867204

$$$$

          11280715022D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    1.9375    0.5958    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1542   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9750   -1.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6792    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625    0.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6667   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -2.4042    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8458    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8500   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667    0.0083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.5792    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.6375   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4  6  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8 12  3  0     0  0
  9 15  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12 18  1  0     0  0
 13  1  1  0     0  0
 14  2  2  0     0  0
 15 23  2  0     0  0
 16  7  2  0     0  0
 17 21  1  0     0  0
 18 25  2  0     0  0
 19 13  1  0     0  0
 20  7  1  0     0  0
 21  3  1  0     0  0
 11 22  1  6     0  0
 23 30  1  0     0  0
 24 32  1  0     0  0
 25 28  1  0     0  0
 26 27  2  0     0  0
 27 19  1  0     0  0
 28 19  2  0     0  0
 29 31  1  0     0  0
 30 17  1  0     0  0
 31 33  2  0     0  0
 32 22  1  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
  4 10  1  0     0  0
 18 26  1  0     0  0
 29  9  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.63827216398241

><pIC50 value against TTDR00716>
7.63827216398241

$$$$

          11280715262D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    4.2375   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3167   -3.2500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0417   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.0667   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 25  1  0     0  0
 20 12  1  0     0  0
 21 23  1  0     0  0
 22  8  1  0     0  0
 23  9  2  0     0  0
 24 21  1  0     0  0
 25 22  2  0     0  0
 26 10  2  0     0  0
 27 31  1  0     0  0
 28 12  1  0     0  0
 29 22  1  0     0  0
 30 28  2  0     0  0
 31 29  2  0     0  0
  5 15  1  0     0  0
 27 19  2  0     0  0
 20 18  1  0     0  0
 26 30  1  0     0  0
 17 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.88605664769316

><pIC50 value against TTDR00716>
5.88605664769316

$$$$

          11280715312D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    5.8792   -3.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6417   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5292   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6042   -5.9125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7542   -5.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7125   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -5.5375    0.0000 O   0  5  0  0  0  0           0  0  0
    7.6542   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -4.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6125   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -2.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8375   -2.0542    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.1792   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  1  6  1  6     0  0
  7  3  2  0     0  0
  8 27  2  0     0  0
  9 19  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 14  2  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21  5  1  0     0  0
 22 11  2  0     0  0
 23 10  2  0     0  0
 24 11  1  0     0  0
 25  7  1  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28  4  1  0     0  0
 29 22  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
  9 20  1  0     0  0
 24 21  1  0     0  0
 29 25  2  0     0  0
 16 12  1  0     0  0
  8 26  1  0     0  0
M  CHG  2   8   1  13  -1
M  END

><pIC50 value against TTDC00065>
7.48017200622428

><pIC50 value against TTDR00716>
7.48017200622428

$$$$

          11280714542D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    4.7292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1417   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5875   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -0.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.7000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1917   -3.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3292   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9 12  1  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  2  2  0     0  0
 13 17  1  0     0  0
 14  1  1  0     0  0
 15  9  2  0     0  0
 16 10  1  0     0  0
 17  4  2  0     0  0
 18  8  1  0     0  0
 19  6  2  0     0  0
 20 14  2  0     0  0
 21  8  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24  3  1  0     0  0
 25 20  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 23  2  0     0  0
 29 11  1  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 10  1  0     0  0
 33 14  1  0     0  0
 34 24  1  0     0  0
 35 33  2  0     0  0
 36 35  1  0     0  0
  3  5  1  0     0  0
 36 25  2  0     0  0
 11 15  1  0     0  0
 34 29  1  0     0  0
 26 27  2  0     0  0
 16 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.76955107862173

><pIC50 value against TTDR00716>
8.76955107862173

$$$$

          11280715392D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    6.2500   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -3.7125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1292   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -5.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7292   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0917   -5.1667    0.0000 N   0  3  0  0  0  0           0  0  0
    6.7667   -6.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2042   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9417   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -4.7417    0.0000 O   0  5  0  0  0  0           0  0  0
    5.8042   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.7167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3542   -3.2542    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.4625   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -6.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6 24  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 19  1  0     0  0
 10  3  2  0     0  0
 11  8  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  1  2  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23 10  1  0     0  0
 24 28  2  0     0  0
 25 27  1  0     0  0
 26  5  2  0     0  0
 27 13  2  0     0  0
 28 13  1  0     0  0
 29 20  2  0     0  0
 30 31  1  0     0  0
 31 12  2  0     0  0
 32 30  1  0     0  0
 33 29  1  0     0  0
 34  7  1  0     0  0
 35  7  1  0     0  0
 18  9  1  0     0  0
 25  6  2  0     0  0
 23 22  1  0     0  0
 21 30  2  0     0  0
 26 29  1  0     0  0
M  CHG  2   6   1  14  -1
M  END

><pIC50 value against TTDC00065>
6.4089353929735

><pIC50 value against TTDR00716>
6.4089353929735

$$$$

          11280714492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -0.3875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.8208    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5167    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    0.8958    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8792    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875    2.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125    2.7083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    3.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625    4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 11  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 12  3  0     0  0
 11  1  2  0     0  0
 12 14  1  0     0  0
 13  2  1  0     0  0
 14 17  2  0     0  0
 15  5  2  0     0  0
 16  8  1  0     0  0
 17 15  1  0     0  0
 18  2  1  0     0  0
 19 13  1  0     0  0
 20  4  1  0     0  0
 21 19  1  0     0  0
 22  8  2  0     0  0
 23 16  1  0     0  0
 24 16  2  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27 22  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
  6  9  2  0     0  0
  3 14  1  0     0  0
 30 31  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.48148606012211

><pIC50 value against TTDR00716>
7.48148606012211

$$$$

          11280715222D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    5.2792   -3.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5667   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -3.9000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1792   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -3.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    6.9667   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6917   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1417   -3.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.6417   -4.4417    0.0000 C   0  0  2  0  0  0           0  0  0
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    5.5750   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -2.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2917   -5.7125    0.0000 O   0  0  0  0  0  0           0  0  0
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    8.4375   -2.4167    0.0000 S   0  0  0  0  0  0           0  0  0
    5.9792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  3  4  1  1     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 18  1  0     0  0
 10  6  1  0     0  0
 11 21  1  0     0  0
 12 16  1  0     0  0
 13  5  1  0     0  0
 14 11  1  0     0  0
 15 13  2  0     0  0
 16  7  1  0     0  0
 17 14  2  0     0  0
 18 11  2  0     0  0
 19  2  2  0     0  0
 20  4  2  0     0  0
 21 10  1  0     0  0
 22 12  2  0     0  0
  6 23  1  1     0  0
 24 12  1  0     0  0
 16 25  1  1     0  0
 26 29  1  0     0  0
 27 13  1  0     0  0
 28 15  1  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 23  1  0     0  0
 32 23  1  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 15  8  1  0     0  0
 28 34  2  0     0  0
 17  9  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.94309514866353

><pIC50 value against TTDR00716>
6.94309514866353

$$$$

  Mrv0541 04051115152D          

 35 39  0  0  0  0            999 V2000
    1.4740    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    0.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7595    4.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9029    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -2.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896   -1.3109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3839   -1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -3.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -3.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -4.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716   -4.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847   -4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431   -5.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4740    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    0.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1885    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9029    2.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
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 13  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 32  5  2  0  0  0  0
  6  7  2  0  0  0  0
 11  6  1  0  0  0  0
  7  8  1  0  0  0  0
 14  7  1  0  0  0  0
  8  9  2  0  0  0  0
 12  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12 15  2  0  0  0  0
 13 23  1  0  0  0  0
 13 33  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  1  0  0  0  0
 19 18  2  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  3  0  0  0  0
 32 34  1  0  0  0  0
 34 35  3  0  0  0  0
M  END

><pIC50 value against TTDC00065>
8.65757731917779

><pIC50 value against TTDR00716>
8.65757731917779

$$$$

          11280714492D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    6.1792   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7000   -2.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6167   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -7.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  2  0     0  0
  4 15  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  3  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12 13  2  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17 10  2  0     0  0
 18 14  2  0     0  0
 19  5  2  0     0  0
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 22 20  2  0     0  0
 23 17  1  0     0  0
 24 21  2  0     0  0
 25 24  1  0     0  0
 18 16  1  0     0  0
 17 22  1  0     0  0
 12  3  1  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.82390874094432

><pIC50 value against TTDR00716>
6.82390874094432

$$$$

          11280715222D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    0.6917   -0.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -0.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3042   -1.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6875   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8208   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.2333   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.5042    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.1125    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  7  2  0     0  0
  9  4  1  0     0  0
 10 13  1  0     0  0
 11 16  1  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14 10  1  0     0  0
 15 14  2  0     0  0
 16 10  2  0     0  0
 17  2  2  0     0  0
 18  4  1  0     0  0
 19 12  2  0     0  0
 20 18  1  0     0  0
 21  5  2  0     0  0
 22  7  1  0     0  0
 23  8  1  0     0  0
 24 12  1  0     0  0
 25 21  1  0     0  0
 26 25  2  0     0  0
 27 19  1  0     0  0
 28 20  2  0     0  0
 29 20  1  0     0  0
 30 22  2  0     0  0
 31 24  2  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 29  2  0     0  0
 35 28  1  0     0  0
 36 34  1  0     0  0
  8  3  1  0     0  0
 32 23  2  0     0  0
 26 19  1  0     0  0
 35 36  2  0     0  0
 27 33  2  0     0  0
 11 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.55909091793478

><pIC50 value against TTDR00716>
6.55909091793478

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.8417    0.1958    0.0000 S   0  0  3  0  0  0           0  0  0
    1.1375    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3000   -1.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4167    0.2000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0208   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -3.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5375    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3000   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8750    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1250   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4250   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1375    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    2.1208    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7333   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500    0.7583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4458    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 20  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14 19  1  0     0  0
 15  8  1  0     0  0
 16 21  3  0     0  0
 17  1  2  0     0  0
 18  1  2  0     0  0
 19  2  1  0     0  0
 20  5  2  0     0  0
 21 29  1  0     0  0
 22 25  1  0     0  0
 23  6  2  0     0  0
 24  7  2  0     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 26  2  0     0  0
 28 31  1  0     0  0
 29 24  1  0     0  0
 30 29  2  0     0  0
 31  9  2  0     0  0
 32  8  1  0     0  0
 33  9  1  0     0  0
 34 35  1  0     0  0
 35 33  2  0     0  0
 34 28  2  0     0  0
 22 27  1  0     0  0
  6  3  1  0     0  0
 30 23  1  0     0  0
 10 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.04575749056067

><pIC50 value against TTDR00716>
9.04575749056067

$$$$

          11280715342D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    4.5917   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542   -3.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2667   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9250   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5292   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -6.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -4.0625    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5125   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000    0.2083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3917   -0.3667    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.5667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 17  1  0     0  0
  7  3  1  0     0  0
  8 19  1  0     0  0
  9  8  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  3  2  0     0  0
 13  4  2  0     0  0
 14  2  2  0     0  0
 15 10  3  0     0  0
 16  4  1  0     0  0
 17 25  1  0     0  0
 18 24  1  0     0  0
 19 31  1  0     0  0
 20 30  1  0     0  0
 21  9  2  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26 13  1  0     0  0
 27 12  1  0     0  0
 28  7  2  0     0  0
 29 14  1  0     0  0
 30 29  1  0     0  0
 31 29  1  0     0  0
 32 22  2  0     0  0
 33 35  1  0     0  0
 34  9  1  0     0  0
 35 16  2  0     0  0
 36 33  1  0     0  0
 37 32  1  0     0  0
 38 34  1  0     0  0
 39 38  1  0     0  0
 18  6  1  0     0  0
 27 26  1  0     0  0
 23 33  2  0     0  0
 32 28  1  0     0  0
 20  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.3767507096021

><pIC50 value against TTDR00716>
7.3767507096021

$$$$

          11280714512D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    1.9292    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    0.1458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2167    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750    0.9833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9208   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -1.5917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.9208   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    1.3958    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5208   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542    2.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2125    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    0.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167    1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7875    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000    3.4625    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6417    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125    3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10 15  1  0     0  0
 11 19  1  0     0  0
 12 16  1  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17 14  1  0     0  0
 18  3  1  0     0  0
 19 10  2  0     0  0
 20  6  1  0     0  0
 21  2  2  0     0  0
 22  5  2  0     0  0
 23  8  1  0     0  0
 24 12  2  0     0  0
 25 12  1  0     0  0
 16 26  1  1     0  0
 27 20  1  0     0  0
 28 30  1  0     0  0
 29  8  2  0     0  0
 30 26  1  0     0  0
 31 23  1  0     0  0
 32 23  2  0     0  0
 33 28  1  0     0  0
 34 27  2  0     0  0
 35 27  1  0     0  0
 36 29  1  0     0  0
 37 36  2  0     0  0
 38 35  2  0     0  0
 39 34  1  0     0  0
 40 38  1  0     0  0
 18 13  1  0     0  0
 32 37  1  0     0  0
 11 17  2  0     0  0
 39 40  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.2518119729938

><pIC50 value against TTDR00716>
9.2518119729938

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
    0.2625   -6.8917    0.0000 N   0  3  0  0  0  0           0  0  0
    9.5417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2625   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9750   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6917   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9750   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4583   -6.4792    0.0000 O   0  5  0  0  0  0           0  0  0
    8.1167   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -7.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6917   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -6.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4042   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9750   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -7.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1167   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  3 16  1  0     0  0
  4  2  1  0     0  0
  5 10  1  0     0  0
  6 11  1  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 32  1  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  7  2  0     0  0
 15  1  2  0     0  0
 16  8  1  0     0  0
 17  3  1  0     0  0
 18  2  2  0     0  0
 19  6  2  0     0  0
 20 10  2  0     0  0
 21  9  1  0     0  0
 22  9  2  0     0  0
 23 14  1  0     0  0
  8 24  1  6     0  0
 25  6  1  0     0  0
 11 26  1  6     0  0
 27 21  2  0     0  0
 28 22  1  0     0  0
 29 28  2  0     0  0
 30 36  1  0     0  0
 31  7  1  0     0  0
 32 33  1  0     0  0
 33 38  1  0     0  0
 34 31  2  0     0  0
 35 14  1  0     0  0
 36 26  1  0     0  0
 37 34  1  0     0  0
 38 29  1  0     0  0
 39 23  1  0     0  0
 40 24  1  0     0  0
 41 30  1  0     0  0
 42 24  1  0     0  0
 43 40  1  0     0  0
 44 35  2  0     0  0
 45 44  1  0     0  0
 29 27  1  0     0  0
 37 23  2  0     0  0
 45 39  2  0     0  0
M  CHG  2   1   1  12  -1
M  END

><pIC50 value against TTDC00065>
7.72124639904717

><pIC50 value against TTDR00716>
7.72124639904717

$$$$

          11280715012D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    0.5667    0.5208    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9042    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5625    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7375    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500    2.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625   -1.9042    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8125    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8750   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6250   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.0792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5125    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  6  8  1  0     0  0
  7 11  1  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10 14  1  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  1  1  0     0  0
 14  6  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17 20  2  0     0  0
 18  2  1  0     0  0
 19  7  2  0     0  0
 20 13  1  0     0  0
 21  7  1  0     0  0
 11 22  1  6     0  0
 23 26  1  0     0  0
 24 25  1  0     0  0
 25 27  2  0     0  0
 26 22  1  0     0  0
 27 20  1  0     0  0
 28 18  2  0     0  0
 29 18  1  0     0  0
 30 23  1  0     0  0
 31 29  2  0     0  0
 32 28  1  0     0  0
 33 31  1  0     0  0
 12 10  1  0     0  0
 24  9  2  0     0  0
 33 32  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.75696195131371

><pIC50 value against TTDR00716>
5.75696195131371

$$$$

          11280715132D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    7.5500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2667   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6917   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -0.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9792   -0.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5500   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2625   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8375   -0.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4042   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    0.9833    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -2.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5500    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  7  1  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
 14  9  2  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 11 17  1  6     0  0
 18 21  1  0     0  0
 19  2  1  0     0  0
 20 27  1  0     0  0
 10 21  1  1     0  0
 22  4  2  0     0  0
 23 26  2  0     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 27 17  1  0     0  0
 28 20  1  0     0  0
  7 23  1  0     0  0
 24  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.0268721464003

><pIC50 value against TTDR00716>
6.0268721464003

$$$$

          11280715262D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    7.0917    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    1.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6667    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -3.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8167    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    2.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2250    0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375    2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042    0.7000    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5125    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5167   -3.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    3.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5167   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -3.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6625   -3.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5042   -2.4500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7 15  1  0     0  0
  8 23  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11 20  1  0     0  0
 12 10  1  0     0  0
 13  9  3  0     0  0
 14  7  1  0     0  0
 15 12  1  0     0  0
 16 19  3  0     0  0
 17  5  1  0     0  0
 18 14  1  0     0  0
 19 31  1  0     0  0
 20  7  2  0     0  0
 21  4  2  0     0  0
 22 15  1  0     0  0
 23 33  1  0     0  0
 24 17  1  0     0  0
 25 17  2  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28  8  1  0     0  0
 29  8  1  0     0  0
 30  8  1  0     0  0
 31 35  2  0     0  0
 32  2  1  0     0  0
 33 37  2  0     0  0
 34 26  2  0     0  0
 35 27  1  0     0  0
 36 24  2  0     0  0
 37 25  1  0     0  0
  3  2  1  0     0  0
 33 36  1  0     0  0
 31 34  1  0     0  0
 18 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.00436480540245

><pIC50 value against TTDR00716>
8.00436480540245

$$$$

          11280715492D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   -2.9712  -16.3969    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7841  -17.2044    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9927  -17.4422    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3724  -15.8353    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3890  -16.8739    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5811  -16.0716    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0706  -15.4113    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6272  -17.2273    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2426  -15.3970    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2810  -16.0427    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1092  -16.8528    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7279  -17.4064    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5143  -17.1477    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6853  -16.3317    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0646  -15.7834    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6272  -18.0510    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3315  -18.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250  -19.2900    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6010  -19.6921    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1082  -19.2681    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0960  -18.4468    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6010  -20.5158    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1151  -20.9307    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7581  -16.1599    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.4662  -16.0707    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8189  -19.6800    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8189  -20.5016    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5392  -19.2650    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2512  -19.6753    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9634  -19.2626    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6706  -19.6782    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3853  -19.2686    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3875  -18.4436    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6699  -18.0306    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9596  -18.4439    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3105  -20.9288    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0254  -20.5196    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7373  -20.9339    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4520  -20.5247    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7343  -21.7576    0.0000 O   0  0  0  0  0  0           0  0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 36 37  1  0     0  0
 19 20  1  0     0  0
 37 38  1  0     0  0
 20 21  1  0     0  0
 38 39  1  0     0  0
  4  1  1  0     0  0
 38 40  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.95860731484177

><pIC50 value against TTDR00716>
7.95860731484177

$$$$

          11280715002D 1   1.00000     0.00000     0

 30 29  0     1  0            999 V2000
    7.7958    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6958    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0958    0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2000    0.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    0.7500    0.0000 C   0  0  1  0  0  0           0  0  0
   10.3958    0.0000    0.0000 C   0  0  1  0  0  0           0  0  0
   12.9958    0.0000    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3000    2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000    0.0000    0.0000 C   0  0  1  0  0  0           0  0  0
   14.2958    0.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7958   -1.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6958    1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000    1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3417    2.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000   -1.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4958    2.2542    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3958   -1.5000    0.0000 C   0  0  2  0  0  0           0  0  0
   13.2625    2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5958    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2583    0.1542    0.0000 S   0  0  0  0  0  0           0  0  0
   18.1958    0.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8958    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0958   -2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2375    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5333    2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4333   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  6  4  1  1     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  3  1  6     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10  5  1  0     0  0
 11  8  1  6     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  5  2  0     0  0
 15  9  2  0     0  0
 10 16  1  1     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 20 11  1  0     0  0
 21 23  1  0     0  0
 22 24  1  0     0  0
 23 10  1  0     0  0
 24 20  1  0     0  0
 25 18  1  0     0  0
 26 22  1  0     0  0
 27 17  1  0     0  0
 28 17  1  0     0  0
 18 29  1  1     0  0
 30 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.46852108295774

><pIC50 value against TTDR00716>
6.46852108295774

$$$$

  CDK    5/12/10,14:52

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.2527  -21.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516  -22.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664  -22.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828  -22.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800  -21.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646  -20.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929  -20.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089  -21.2909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8218  -20.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5378  -21.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6250  -22.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326  -22.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8424  -21.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2880  -20.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4560  -20.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404  -19.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0095  -18.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947  -18.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103  -18.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441  -19.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602  -19.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621  -20.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742  -19.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6721  -18.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558  -18.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402  -18.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458  -19.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368  -22.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167  -22.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9940  -17.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042  -17.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500  -17.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616  -17.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327  -17.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458  -16.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  1  1  0  0  0  0 
 24 25  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  3  0  0  0  0 
 14 10  1  0  0  0  0 
 19 30  1  0  0  0  0 
  5  7  1  0  0  0  0 
 30 31  3  0  0  0  0 
 14 15  1  0  0  0  0 
 25 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 34  1  0  0  0  0 
  7  8  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00065>
9.44369749923271

><pIC50 value against TTDR00716>
9.44369749923271

$$$$

          11280715162D 1   1.00000     0.00000     0

 25 24  0     0  0            999 V2000
   -1.3208   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -2.7375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0333   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1125   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -2.7167    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  2  0     0  0
  6  4  2  0     0  0
  7 14  1  0     0  0
  8  7  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14 16  1  0     0  0
 15 11  1  0     0  0
 16 20  1  0     0  0
 17 13  1  0     0  0
 18 19  1  0     0  0
 19 22  1  0     0  0
 20 24  1  0     0  0
 21 23  1  0     0  0
 22 21  1  0     0  0
 23 17  1  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.72124639904717

><pIC50 value against TTDR00716>
6.72124639904717

$$$$

          11280715502D 1   1.00000     0.00000     0

 43 48  0     0  0            999 V2000
    8.7487  -14.7511    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9358  -15.5587    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7274  -15.7965    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3476  -14.1894    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3311  -15.2281    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1390  -14.4258    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6495  -13.7653    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0930  -15.5816    0.0000 C   0  0  3  0  0  0           0  0  0
   11.4776  -13.7511    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0012  -14.3968    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8295  -15.2070    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4482  -15.7607    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2347  -15.5020    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4058  -14.6859    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7850  -14.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0930  -16.4054    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3886  -16.8226    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3951  -17.6445    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1192  -18.0466    0.0000 N   0  0  3  0  0  0           0  0  0
   11.8285  -17.6226    0.0000 C   0  0  3  0  0  0           0  0  0
   11.8163  -16.8012    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1192  -18.8704    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8354  -19.2854    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9618  -14.5140    0.0000 Br  0  0  0  0  0  0           0  0  0
   14.1867  -14.4249    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.5392  -18.0346    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5392  -18.8562    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2596  -17.6195    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9717  -18.0299    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6840  -17.6171    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3912  -18.0328    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1060  -17.6231    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1082  -16.7980    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3905  -16.3850    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6802  -16.7983    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4055  -19.2818    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6923  -18.8693    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9786  -19.2806    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2664  -18.8662    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5548  -19.2740    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5499  -20.0982    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2628  -20.5128    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9807  -20.1033    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 22 36  1  0     0  0
 19 20  1  0     0  0
 36 37  1  0     0  0
 20 21  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
 38 43  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8

><pIC50 value against TTDR00716>
8

$$$$

          11280715032D 1   1.00000     0.00000     0

 46 45  0     1  0            999 V2000
    2.5917   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1667   -3.5750    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8792   -3.5750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0292   -3.1625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8792   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0375   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8792   -2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8167    0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0292   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5500   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5625   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5583   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8375   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8792   -4.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6042   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2708   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2708   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4542   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2833   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8500   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5458    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10 25  1  0     0  0
 11  9  1  0     0  0
 12 20  1  0     0  0
 13  1  2  0     0  0
 14  2  2  0     0  0
 15  8  2  0     0  0
 16 10  2  0     0  0
  7 17  1  1     0  0
 18 12  2  0     0  0
 19 11  2  0     0  0
 20 25  1  0     0  0
 21 24  2  0     0  0
 22 23  2  0     0  0
 23 31  1  0     0  0
 24 30  1  0     0  0
 25 38  1  0     0  0
  6 26  1  6     0  0
 27  8  1  0     0  0
 28 10  1  0     0  0
  5 29  1  6     0  0
 30 35  1  0     0  0
 31 36  1  0     0  0
 32 29  1  0     0  0
 33 11  1  0     0  0
 34 33  1  0     0  0
 35 18  1  0     0  0
 36 21  1  0     0  0
 37 17  1  0     0  0
 38 34  1  0     0  0
 39 18  1  0     0  0
 40 22  1  0     0  0
 41 22  1  0     0  0
 42 21  1  0     0  0
 43 26  1  0     0  0
 44 26  1  0     0  0
 45 37  1  0     0  0
 46 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.92081875395237

><pIC50 value against TTDR00716>
5.92081875395237

$$$$

          11280715242D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    7.5875   -4.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4167   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -4.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7000   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8417   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -6.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9542   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0792   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3292   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  8  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  1  1  0     0  0
 15  3  1  0     0  0
 16 14  1  0     0  0
 17  2  2  0     0  0
 18 11  1  0     0  0
 19 15  1  0     0  0
 20  6  1  0     0  0
 21 11  1  0     0  0
 22 20  2  0     0  0
 12 23  1  1     0  0
 24 22  1  0     0  0
 25 18  1  0     0  0
 26 19  2  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 21  2  0     0  0
 31 29  1  0     0  0
 32 30  1  0     0  0
 33 27  2  0     0  0
 34 26  1  0     0  0
 35 33  1  0     0  0
 12  5  1  0     0  0
 18 24  2  0     0  0
 32 25  2  0     0  0
 10  7  2  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.30539480106643

><pIC50 value against TTDR00716>
6.30539480106643

$$$$

          11280715232D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    1.6500    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.6167   -3.7375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1917   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10 18  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18  9  2  0     0  0
 19  5  1  0     0  0
 20 16  1  0     0  0
 21  2  1  0     0  0
 22 19  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 22  1  0     0  0
 27 25  1  0     0  0
 28 29  1  0     0  0
 29 20  2  0     0  0
 30 28  2  0     0  0
  6  3  1  0     0  0
 17 24  2  0     0  0
 25 30  1  0     0  0
 10 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.61978875828839

><pIC50 value against TTDR00716>
7.61978875828839

$$$$

          11280715342D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.1167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0167   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3875   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -0.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5292   -0.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.5875   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  2  2  0     0  0
 13  8  3  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 31  2  0     0  0
 24  7  2  0     0  0
 25 17  2  0     0  0
 26 28  1  0     0  0
 27 12  1  0     0  0
 28 14  2  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 32 34  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 15  6  1  0     0  0
 22 21  1  0     0  0
 18 26  2  0     0  0
 25 24  1  0     0  0
 32 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.36653154442041

><pIC50 value against TTDR00716>
7.36653154442041

$$$$

          11280715502D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
    8.2616   -1.1312    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4490   -1.9400    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -2.1781    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8614   -0.5687    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8463   -1.6089    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6539   -0.8054    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1652   -0.1440    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6093   -1.9629    0.0000 C   0  0  3  0  0  0           0  0  0
   10.9945   -0.1297    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5189   -0.7764    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3469   -1.5878    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9665   -2.1423    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542   -1.8832    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9255   -1.0659    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3038   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6093   -2.7879    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9039   -3.2058    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9104   -4.0289    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6356   -4.4316    0.0000 N   0  0  3  0  0  0           0  0  0
   11.3459   -4.0069    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3337   -3.1843    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6356   -5.2566    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3528   -5.6722    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4735   -0.8938    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.7076   -0.8045    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.0577   -4.4195    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0577   -5.2424    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7791   -4.0038    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4923   -4.4148    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2056   -4.0014    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9139   -4.4177    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6297   -4.0074    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6319   -3.1811    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9132   -2.7675    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2018   -3.1814    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9249   -5.6703    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9917   -6.4878    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3908   -7.0518    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2455   -5.2106    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5778   -6.9372    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4598   -5.4580    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1656   -6.2269    0.0000 C   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
 36 37  1  0     0  0
  8 11  1  0     0  0
 37 38  1  0     0  0
  9 10  1  0     0  0
 36 39  1  0     0  0
 16 21  1  0     0  0
 38 40  1  0     0  0
 17 18  1  0     0  0
 39 41  1  0     0  0
 18 19  1  0     0  0
 40 42  1  0     0  0
 41 42  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.92081875395237

><pIC50 value against TTDR00716>
7.92081875395237

$$$$

          11280715362D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -2.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2208   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    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  2  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7 10  1  0     0  0
  8 13  1  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12  3  1  0     0  0
 13 15  2  0     0  0
 14  1  1  0     0  0
 15 20  1  0     0  0
 16  8  2  0     0  0
 17  2  2  0     0  0
 18  5  2  0     0  0
 19  7  2  0     0  0
 20 14  2  0     0  0
 21 20  1  0     0  0
 22  7  1  0     0  0
 10 23  1  1     0  0
 24 26  1  0     0  0
 25  5  1  0     0  0
 26 23  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 29 24  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
 12 21  2  0     0  0
 28 31  2  0     0  0
 11  6  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.20065945054642

><pIC50 value against TTDR00716>
9.20065945054642

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  9  2  0     0  0
 13 19  2  0     0  0
 14  7  1  0     0  0
 15 10  1  0     0  0
 16  6  2  0     0  0
 17  9  1  0     0  0
 18  8  2  0     0  0
 19 26  1  0     0  0
 20 25  2  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 15  1  0     0  0
 26 15  2  0     0  0
 27 16  1  0     0  0
 28 17  2  0     0  0
 29 18  1  0     0  0
 30 28  1  0     0  0
  6  8  1  0     0  0
 22 30  2  0     0  0
 27 29  2  0     0  0
 20 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.50863830616573

><pIC50 value against TTDR00716>
7.50863830616573

$$$$

          11280714592D 1   1.00000     0.00000     0

 45 51  0     1  0            999 V2000
    5.6500   -2.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4125   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5000   -3.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9875   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -1.5500    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7750   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -7.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7 17  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10 22  1  0     0  0
 11 10  1  0     0  0
 12  9  2  0     0  0
 13  4  1  0     0  0
 14 27  1  0     0  0
 15 16  3  0     0  0
 16 14  1  0     0  0
 17  5  2  0     0  0
 18  1  1  0     0  0
 19  4  1  0     0  0
 20 23  2  0     0  0
 21  2  2  0     0  0
 22 25  2  0     0  0
 23 12  1  0     0  0
  6 24  1  1     0  0
 25 19  1  0     0  0
 26 12  1  0     0  0
 27 30  2  0     0  0
 28 26  1  0     0  0
 29 28  2  0     0  0
 30 25  1  0     0  0
 31 18  1  0     0  0
 32 24  1  0     0  0
 33  9  1  0     0  0
 34 33  2  0     0  0
 35 34  1  0     0  0
 36 32  1  0     0  0
 37 32  2  0     0  0
 38 31  2  0     0  0
 39 31  1  0     0  0
 40 37  1  0     0  0
 41 38  1  0     0  0
 42 39  2  0     0  0
 43 36  2  0     0  0
 44 40  2  0     0  0
 45 42  1  0     0  0
  7 13  2  0     0  0
 45 41  2  0     0  0
 44 43  1  0     0  0
 26 35  2  0     0  0
 11 20  1  0     0  0
 14 10  2  0     0  0
 29 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.30102999566398

><pIC50 value against TTDR00716>
7.30102999566398

$$$$

          11280714592D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.4667   -1.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4500   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125   -1.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7000   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 15  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7 17  1  0     0  0
  8  9  1  0     0  0
  9 19  1  0     0  0
 10 14  1  0     0  0
 11  3  1  0     0  0
 12  8  2  0     0  0
 13 16  3  0     0  0
 14  2  1  0     0  0
 15 10  1  0     0  0
 16 12  1  0     0  0
 17  4  2  0     0  0
 18  3  1  0     0  0
 19 20  2  0     0  0
 20  6  1  0     0  0
 21  2  2  0     0  0
 22  8  1  0     0  0
 23 22  2  0     0  0
 24  6  1  0     0  0
 25 12  1  0     0  0
 26 24  1  0     0  0
 27  1  1  0     0  0
 28 26  2  0     0  0
 29 23  1  0     0  0
 30  5  1  0     0  0
 31 10  1  0     0  0
 32 30  2  0     0  0
 33 32  1  0     0  0
 24 33  2  0     0  0
 19 28  1  0     0  0
  7 11  2  0     0  0
 23 18  1  0     0  0
 29 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.07572071393812

><pIC50 value against TTDR00716>
8.07572071393812

$$$$

          11280715332D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    5.7875   -4.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5750   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -3.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9625   -2.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6250   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -3.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3750   -4.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0417   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4167   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3625   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.6917    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 16  1  0     0  0
  5 13  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10 17  1  0     0  0
 11  9  2  0     0  0
 12  1  1  0     0  0
 13 10  2  0     0  0
 14  2  2  0     0  0
 15  4  1  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18  7  2  0     0  0
  8 19  1  1     0  0
 20  3  2  0     0  0
 21  7  1  0     0  0
 22 20  1  0     0  0
 23 25  1  0     0  0
 24 22  2  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
 27 23  1  0     0  0
 28 21  2  0     0  0
 29 28  1  0     0  0
  8  4  1  0     0  0
 18 24  1  0     0  0
 29 26  2  0     0  0
  5 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.49485002168009

><pIC50 value against TTDR00716>
5.49485002168009

$$$$

          11280715122D 1   1.00000     0.00000     0

 42 46  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -7.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.6875   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -8.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.3125   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 26  1  0     0  0
  9 22  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
  1 14  1  1     0  0
 15  7  1  0     0  0
 16 33  1  0     0  0
 17 15  2  0     0  0
 18 10  1  0     0  0
 19  7  1  0     0  0
 20  4  2  0     0  0
 21 30  1  0     0  0
 22 31  1  0     0  0
 23 11  2  0     0  0
 24 10  2  0     0  0
 25 37  1  0     0  0
 26 38  1  0     0  0
 27 11  1  0     0  0
 28 16  2  0     0  0
 29  5  1  0     0  0
 30 14  1  0     0  0
 31 14  1  0     0  0
 32  6  1  0     0  0
 33 13  1  0     0  0
 34 23  1  0     0  0
 35 18  1  0     0  0
 36 17  1  0     0  0
 37 35  1  0     0  0
 38 35  1  0     0  0
 39 16  1  0     0  0
 40 34  1  0     0  0
 41 39  1  0     0  0
 42 41  1  0     0  0
 21  9  1  0     0  0
 27 19  1  0     0  0
 34 29  2  0     0  0
 17 12  1  0     0  0
  8 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.69897000433602

><pIC50 value against TTDR00716>
8.69897000433602

$$$$

          11280715262D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    2.9292   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -6.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8542   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -4.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5875   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -8.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -8.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -9.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542   -3.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1500   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 14  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 12  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12 25  1  0     0  0
 13  4  2  0     0  0
 14 19  1  0     0  0
 15 18  1  0     0  0
 16  3  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19  6  1  0     0  0
 20  7  1  0     0  0
 21  8  2  0     0  0
 22 13  1  0     0  0
 23 10  2  0     0  0
 24 10  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 28  1  0     0  0
 28  9  2  0     0  0
 29  8  1  0     0  0
 30 27  1  0     0  0
 31 11  2  0     0  0
 32 13  1  0     0  0
 33 32  2  0     0  0
 15  5  1  0     0  0
 22 20  1  0     0  0
 33 31  1  0     0  0
 17 27  2  0     0  0
 12 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.27572413039921

><pIC50 value against TTDR00716>
5.27572413039921

$$$$

          11280715342D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    5.2792   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -3.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5042   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8375   -4.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9542   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7917   -7.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6042   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667   -4.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -1.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0792   -1.6125    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7 20  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13  2  1  0     0  0
 14  9  3  0     0  0
 15 28  2  0     0  0
 16  5  1  0     0  0
 17  3  2  0     0  0
 18  3  2  0     0  0
 19 23  1  0     0  0
 20 24  1  0     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 12  1  0     0  0
 26 11  1  0     0  0
 27  8  2  0     0  0
 28 36  1  0     0  0
 29 35  2  0     0  0
 30 13  1  0     0  0
 31 21  2  0     0  0
 32 33  1  0     0  0
 33 16  2  0     0  0
 34  3  1  0     0  0
 35 30  1  0     0  0
 36 30  2  0     0  0
 37 32  1  0     0  0
 38 31  1  0     0  0
 19  7  1  0     0  0
 26 25  1  0     0  0
 22 32  2  0     0  0
 27 31  1  0     0  0
 29 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.08618614761628

><pIC50 value against TTDR00716>
7.08618614761628

$$$$

          11280715162D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    4.0250   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -3.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6500   -3.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1250   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -3.4542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0875   -3.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8167   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -5.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -1.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7500   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -3.1417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9875   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  5  6  1  1     0  0
  7 12  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 15  3  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14  2  1  0     0  0
 15 23  1  0     0  0
 16 22  1  0     0  0
 17  3  1  0     0  0
 18  1  2  0     0  0
 19 35  1  0     0  0
 20  6  1  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 29  1  0     0  0
 24 17  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 30  1  0     0  0
 29 31  2  0     0  0
 30 24  2  0     0  0
 31 24  1  0     0  0
 32 16  1  0     0  0
 33 16  1  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
 36 37  2  0     0  0
 37 21  1  0     0  0
 38 36  1  0     0  0
  9 13  1  0     0  0
  7 10  2  0     0  0
 38 26  2  0     0  0
 19 34  1  0     0  0
 23 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.21467016498923

><pIC50 value against TTDR00716>
8.21467016498923

$$$$

          11280715362D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.1250    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    0.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    1.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8375    0.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -5.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4000    2.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0417    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -3.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  3  1  0     0  0
  5 12  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10 13  3  0     0  0
 11 14  3  0     0  0
 12  1  2  0     0  0
 13 20  1  0     0  0
 14 25  1  0     0  0
 15 19  1  0     0  0
 16  7  1  0     0  0
 17  6  1  0     0  0
 18  3  2  0     0  0
 19  8  1  0     0  0
 20 26  2  0     0  0
 21  7  1  0     0  0
 22 15  2  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 28  1  0     0  0
 26 22  1  0     0  0
 27 23  1  0     0  0
 28 24  2  0     0  0
 29  4  1  0     0  0
 30  2  1  0     0  0
 31 29  2  0     0  0
 32 16  2  0     0  0
 33 31  1  0     0  0
 34 21  1  0     0  0
 35 34  2  0     0  0
  5  9  2  0     0  0
 27 25  2  0     0  0
 18 20  1  0     0  0
 21 33  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.82390874094432

><pIC50 value against TTDR00716>
7.82390874094432

$$$$

          11280715132D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6  2  2  0     0  0
  7 22  1  0     0  0
  8  7  1  0     0  0
  9 25  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12 14  3  0     0  0
 13  5  2  0     0  0
 14 15  1  0     0  0
 15 10  1  0     0  0
  1 16  1  1     0  0
 17  6  1  0     0  0
 18 17  2  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21 30  1  0     0  0
 22 31  1  0     0  0
 23 11  2  0     0  0
 24  8  2  0     0  0
 25 37  1  0     0  0
 26 36  1  0     0  0
 27 11  1  0     0  0
 28 10  2  0     0  0
 29  4  1  0     0  0
 30 16  1  0     0  0
 31 16  1  0     0  0
 32  5  1  0     0  0
 33 23  1  0     0  0
 34 19  1  0     0  0
 35 18  1  0     0  0
 36 34  1  0     0  0
 37 34  1  0     0  0
 38 33  1  0     0  0
  7 21  1  0     0  0
 27 20  1  0     0  0
 33 29  2  0     0  0
 18 13  1  0     0  0
  9 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.58502665202918

><pIC50 value against TTDR00716>
8.58502665202918

$$$$

          11280715222D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    1.6500    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.1917   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10 17  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  6  1  0     0  0
 17  9  2  0     0  0
 18  5  1  0     0  0
 19  4  1  0     0  0
 20  2  1  0     0  0
 21 18  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 24 28  1  0     0  0
 25 21  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 24  1  0     0  0
 31 30  1  0     0  0
  6  3  1  0     0  0
 16 23  2  0     0  0
 29 24  2  0     0  0
 10 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.99567862621736

><pIC50 value against TTDR00716>
6.99567862621736

$$$$

          11280715282D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    8.8792    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -1.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2917    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    1.4583    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5125    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7375   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    1.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4542    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    0.2208    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8792    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5917    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167    2.7125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3625   -2.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1667    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4 13  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12  2  2  0     0  0
 13 10  1  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16  7  2  0     0  0
 17 13  1  0     0  0
 18 10  2  0     0  0
 19  5  2  0     0  0
 20 14  2  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23 20  1  0     0  0
 24  3  1  0     0  0
 25 27  2  0     0  0
 26  8  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 23  1  0     0  0
 30 25  1  0     0  0
 31 14  1  0     0  0
 32 31  2  0     0  0
 33 32  1  0     0  0
  3  7  1  0     0  0
 33 23  2  0     0  0
 18 16  1  0     0  0
 28 25  1  0     0  0
 11 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715392D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    3.0417   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.1125    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3750    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.1750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7750   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -0.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5917   -1.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -0.5167    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3583    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6000   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    1.1000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.1250    0.6875    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.4542   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 16  1  0     0  0
  8  9  1  0     0  0
  9 15  1  0     0  0
 10  3  2  0     0  0
 11  6  2  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14  1  2  0     0  0
 15 32  1  0     0  0
 16 19  1  0     0  0
 17  8  1  0     0  0
 18 17  1  0     0  0
 19  8  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22  9  2  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25 10  1  0     0  0
 26 11  1  0     0  0
 27 12  1  0     0  0
 28  5  2  0     0  0
 29 21  2  0     0  0
 30 31  1  0     0  0
 31 13  2  0     0  0
 32 34  1  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 37 27  1  0     0  0
 38 27  1  0     0  0
 39 27  1  0     0  0
 32 33  1  0     0  0
 18  7  1  0     0  0
 25 26  1  0     0  0
 20 30  2  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.88941028970075

><pIC50 value against TTDR00716>
5.88941028970075

$$$$

          11280714542D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    0.5792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1542   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1500   -3.9542    0.0000 N   0  3  0  0  0  0           0  0  0
    1.6542   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -3.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0667   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -3.4917    0.0000 O   0  5  0  0  0  0           0  0  0
    1.0917   -2.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5792   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -1.3292    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.1333   -1.3750    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.1042   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -4.8417    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 25  2  0     0  0
  5  2  1  0     0  0
  6 14  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  7  1  0     0  0
 14 23  1  0     0  0
 15 22  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  7  2  0     0  0
 19 20  1  0     0  0
 20  8  1  0     0  0
 21  3  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 32  2  0     0  0
 25 33  1  0     0  0
 26 16  1  0     0  0
 27 29  1  0     0  0
 28 13  1  0     0  0
 29 10  2  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 28  2  0     0  0
 19  9  1  0     0  0
 21 26  2  0     0  0
 15  6  1  0     0  0
 17 27  2  0     0  0
 24  4  1  0     0  0
M  CHG  2   4   1  11  -1
M  END

><pIC50 value against TTDC00065>
7.39794000867204

><pIC50 value against TTDR00716>
7.39794000867204

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -1.7833   -0.3417    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3333   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3708   -2.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2250   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6417   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3125   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.0833    0.2333    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.2208   -2.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -2.6250    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
  1  5  1  0     0  0
  6 15  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16  5  1  0     0  0
 17 14  1  0     0  0
 18  9  1  0     0  0
 19  8  1  0     0  0
 20  7  2  0     0  0
 21 30  1  0     0  0
 22  3  2  0     0  0
 23 19  2  0     0  0
 24 25  1  0     0  0
 25 12  2  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 13  1  0     0  0
 29 31  1  0     0  0
 30 32  1  0     0  0
 31 28  1  0     0  0
 32 28  1  0     0  0
  6 17  1  0     0  0
 10 11  2  0     0  0
 18 24  2  0     0  0
 22 23  1  0     0  0
 29 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.08092190762393

><pIC50 value against TTDR00716>
7.08092190762393

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   -2.6000   -0.6417    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.0875   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -1.2292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1958   -2.3917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0500   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -1.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6208   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -0.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3458    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4125    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.7542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4208    0.3458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.1833   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3208   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  1     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8 22  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 24  1  0     0  0
 22 28  1  0     0  0
 23 27  1  0     0  0
 24  9  2  0     0  0
 25 12  1  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 28 25  1  0     0  0
 29  8  1  0     0  0
 30 10  2  0     0  0
 31 11  1  0     0  0
 32 31  2  0     0  0
 20 19  1  0     0  0
  4 16  1  0     0  0
 30 32  1  0     0  0
 17 21  2  0     0  0
 23  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.74472749489669

><pIC50 value against TTDR00716>
5.74472749489669

$$$$

          11280715362D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    3.3042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0250   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -0.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1625    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    2.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0167    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    2.4333    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  2  1  0     0  0
  5  1  1  0     0  0
  6 11  2  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  2  2  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17 24  2  0     0  0
 18 12  2  0     0  0
 19 18  1  0     0  0
 20  7  1  0     0  0
 21 14  1  0     0  0
  9 22  1  1     0  0
 23 14  1  0     0  0
 24  8  1  0     0  0
 25 28  1  0     0  0
 26  5  2  0     0  0
 27 17  1  0     0  0
 28 22  1  0     0  0
 29 15  1  0     0  0
 30 15  2  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 32  2  0     0  0
 10 19  2  0     0  0
 30 33  1  0     0  0
 27 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.53760200210104

><pIC50 value against TTDR00716>
9.53760200210104

$$$$

          11280715242D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
    5.9917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3917   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -4.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -10.4000    0.0000 N   0  3  0  0  0  0           0  0  0
    5.2542   -6.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5125   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -5.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9667  -11.2250    0.0000 O   0  5  0  0  0  0           0  0  0
    4.3250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8375   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -9.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -3.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9667   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -4.6292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7 28  1  0     0  0
  8 22  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  2  1  0     0  0
 12 11  2  0     0  0
 13 14  2  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16  3  1  1     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19 10  1  0     0  0
 20  6  1  0     0  0
 21 25  1  0     0  0
 22 26  1  0     0  0
 23 10  2  0     0  0
 24 20  1  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 31  1  0     0  0
 28 32  2  0     0  0
 29 13  1  0     0  0
 30 19  1  0     0  0
 31 30  2  0     0  0
 32 30  1  0     0  0
 33 11  1  0     0  0
 34 15  1  0     0  0
 35 18  2  0     0  0
 36 35  1  0     0  0
  3 37  1  6     0  0
 24 18  1  0     0  0
 13  4  1  0     0  0
  5 12  1  0     0  0
  8 21  1  0     0  0
 34 36  2  0     0  0
 27  7  2  0     0  0
M  CHG  2   7   1  17  -1
M  END

><pIC50 value against TTDC00065>
8.13076828026902

><pIC50 value against TTDR00716>
8.13076828026902

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   -0.9250   -1.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1708   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.7625    2.4458    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8 20  1  0     0  0
  9  4  2  0     0  0
 10  7  2  0     0  0
 11 12  2  0     0  0
 12  1  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15  2  2  0     0  0
 16 13  2  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 10  1  0     0  0
 25  6  2  0     0  0
 26 22  2  0     0  0
 27 28  1  0     0  0
 28 14  2  0     0  0
 29 27  1  0     0  0
 30 26  1  0     0  0
 11 16  1  0     0  0
  8 19  1  0     0  0
 23 24  1  0     0  0
 21 27  2  0     0  0
 26 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.75202673363819

><pIC50 value against TTDR00716>
5.75202673363819

$$$$

          11280715392D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.1042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -0.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -2.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1292   -1.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0292   -2.6167    0.0000 N   0  3  0  0  0  0           0  0  0
    1.1917   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7750   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4125    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.1167    0.0000 O   0  5  0  0  0  0           0  0  0
    1.5625   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    0.4500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.1625    0.4958    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.4667   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 13  2  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9 20  1  0     0  0
 10  3  2  0     0  0
 11  8  2  0     0  0
 12  4  1  0     0  0
 13 12  1  0     0  0
 14  8  1  0     0  0
 15  6  1  0     0  0
 16  1  2  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 11  1  0     0  0
 25  7  2  0     0  0
 26 22  2  0     0  0
 27 28  1  0     0  0
 28 14  2  0     0  0
 29 35  2  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32  4  1  0     0  0
 33  4  1  0     0  0
 34 12  2  0     0  0
 35 34  1  0     0  0
  9 19  1  0     0  0
 29  6  1  0     0  0
 23 24  1  0     0  0
 21 27  2  0     0  0
 25 26  1  0     0  0
M  CHG  2   6   1  15  -1
M  END

><pIC50 value against TTDC00065>
6.42021640338319

><pIC50 value against TTDR00716>
6.42021640338319

$$$$

          11280714592D 1   1.00000     0.00000     0

 38 43  0     1  0            999 V2000
    4.4042   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9042   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8167   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -3.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5792   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417   -0.9750    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1750   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -6.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3500   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 16  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 19  1  0     0  0
  9 10  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  7  2  0     0  0
 14 15  3  0     0  0
 15 13  1  0     0  0
 16  4  2  0     0  0
 17  9  1  0     0  0
 18  2  1  0     0  0
 19 21  2  0     0  0
 20  7  1  0     0  0
 21 11  1  0     0  0
 22  3  2  0     0  0
 23 20  2  0     0  0
 10 24  1  1     0  0
 25 33  1  0     0  0
 26 11  1  0     0  0
 27 13  1  0     0  0
 28 26  1  0     0  0
 29 28  2  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 32  6  1  0     0  0
 33 31  2  0     0  0
 34 32  2  0     0  0
 35 38  1  0     0  0
 36 34  1  0     0  0
 37 31  1  0     0  0
 38 37  2  0     0  0
 26 36  2  0     0  0
 29 19  1  0     0  0
 35 25  2  0     0  0
  5 12  2  0     0  0
 23 18  1  0     0  0
 30 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.74472749489669

><pIC50 value against TTDR00716>
8.74472749489669

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.9917   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542   -4.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6667   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3250   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5042   -7.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.6125    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.0000   -1.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9375   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  2  2  0     0  0
 13  8  3  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23  7  2  0     0  0
 24 17  2  0     0  0
 25 27  1  0     0  0
 26 12  1  0     0  0
 27 14  2  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 15  6  1  0     0  0
 22 21  1  0     0  0
 18 25  2  0     0  0
 23 24  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.93554201077308

><pIC50 value against TTDR00716>
6.93554201077308

$$$$

          11280714522D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    7.3292   -2.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7792   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -3.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7167   -2.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1375   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0375   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -1.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 14  1  0     0  0
  5 16  1  0     0  0
  6 23  1  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  3  1  0     0  0
 10 12  3  0     0  0
 11 24  1  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16  4  2  0     0  0
 17  7  1  0     0  0
 18  3  1  0     0  0
 19 11  1  0     0  0
 20  2  2  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
 23 15  1  0     0  0
 24 26  2  0     0  0
 25 17  2  0     0  0
 26 22  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29  7  2  0     0  0
 30 29  1  0     0  0
 31 30  2  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
 13  6  1  0     0  0
 31 25  1  0     0  0
  5  9  2  0     0  0
 11  8  2  0     0  0
 36 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.04575749056067

><pIC50 value against TTDR00716>
8.04575749056067

$$$$

          11280715152D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    3.0042   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5917   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9792   -2.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6917   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5292   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 11  3  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11 19  1  0     0  0
  9 12  1  1     0  0
 13  6  1  0     0  0
 14  3  1  0     0  0
 15  1  1  0     0  0
 16 12  1  0     0  0
 17  2  2  0     0  0
 18 25  2  0     0  0
 19 22  1  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 15  1  0     0  0
 26 28  2  0     0  0
 27 15  2  0     0  0
 28 27  1  0     0  0
  9 13  1  0     0  0
 26 18  1  0     0  0
  5  7  2  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.07058107428571

><pIC50 value against TTDR00716>
7.07058107428571

$$$$

          11280715402D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -0.0833   -0.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4292    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0542   -0.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -2.9917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6375    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -0.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0500   -2.6917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8208    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9292   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 15  1  0     0  0
  1  5  1  6     0  0
  6 18  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  7  1  0     0  0
 12  3  1  0     0  0
 13  7  2  0     0  0
 14 16  1  0     0  0
 15 17  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 26  1  0     0  0
 19 25  1  0     0  0
 20  3  2  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23  9  2  0     0  0
 24 13  1  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27 28  1  0     0  0
 28 10  2  0     0  0
 29 27  1  0     0  0
 30  9  1  0     0  0
 31 11  2  0     0  0
 32 13  1  0     0  0
 33 32  2  0     0  0
 24 22  1  0     0  0
  4 14  1  0     0  0
 31 33  1  0     0  0
 21 27  2  0     0  0
 19  6  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.74472749489669

><pIC50 value against TTDR00716>
5.74472749489669

$$$$

          11280714492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    5.7667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  2  0     0  0
  4 15  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  8  3  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12 13  2  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17  6  2  0     0  0
 18 14  2  0     0  0
 19  5  1  0     0  0
 20  9  1  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 19  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 18 17  1  0     0  0
 20 24  2  0     0  0
 12  3  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.95860731484177

><pIC50 value against TTDR00716>
6.95860731484177

$$$$

          11280715492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   14.9906   -6.5720    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9894   -7.3975    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7005   -7.8094    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6985   -6.1602    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4149   -6.5680    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4159   -7.3933    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1300   -7.8032    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8435   -7.3891    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8385   -6.5606    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1238   -6.1544    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0809   -8.9612    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8384   -8.6303    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7564   -7.8071    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9476   -7.6321    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5281   -8.3467    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5540   -9.0454    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2727   -8.6374    0.0000 N   0  0  3  0  0  0           0  0  0
   14.9882   -9.0525    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2766   -7.8102    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5620   -7.3906    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7078   -8.6402    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4190   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4177   -9.8828    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1315  -10.3023    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8476   -9.8889    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8490   -9.0573    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1337   -8.6461    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9069   -9.7654    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1234  -10.0169    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5158   -9.4611    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7329   -9.7119    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5582  -10.5170    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1726  -11.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9532  -10.8170    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7737  -10.7733    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9905  -11.0258    0.0000 N   0  0  0  0  0  0           0  0  0
   18.5599  -10.3010    0.0000 F   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19  2  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 18 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 14 15  2  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 12 13  2  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  3  6  2  0     0  0
 11 28  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
 11 12  1  0     0  0
 29 30  2  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
 15 11  1  0     0  0
 31 32  2  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 12 16  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 35 36  3  0     0  0
 32 35  1  0     0  0
  5  4  2  0     0  0
 25 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.72124639904717

><pIC50 value against TTDR00716>
7.72124639904717

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    6.1417   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -3.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1167   -4.9875    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2167   -5.4875    0.0000 N   0  3  0  0  0  0           0  0  0
    6.6167   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -3.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -5.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7125   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7542   -5.7625    0.0000 O   0  5  0  0  0  0           0  0  0
    5.6375   -5.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4375   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -2.5125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6542   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  2  1  0     0  0
  6 19  1  0     0  0
  7  2  1  0     0  0
  8  5  2  0     0  0
  9  1  1  0     0  0
 10 21  2  0     0  0
 11  5  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14  1  2  0     0  0
 15  7  2  0     0  0
 16  3  1  0     0  0
 17  3  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  8  1  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 11  2  0     0  0
 26 28  1  0     0  0
 27 24  1  0     0  0
 28 30  2  0     0  0
 29 12  2  0     0  0
 30 21  1  0     0  0
 31 15  1  0     0  0
 32 31  2  0     0  0
  6 18  1  0     0  0
 26  4  2  0     0  0
 23 22  1  0     0  0
 32 29  1  0     0  0
 20 24  2  0     0  0
M  CHG  2   4   1  13  -1
M  END

><pIC50 value against TTDC00065>
5.50863830616573

><pIC50 value against TTDR00716>
5.50863830616573

$$$$

          11280715042D 1   1.00000     0.00000     0

 48 47  0     1  0            999 V2000
    9.0542   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792    0.8875    0.0000 C   0  0  3  0  0  0           0  0  0
   11.2042   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7667   -0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6292   -0.9375    0.0000 C   0  0  2  0  0  0           0  0  0
    8.3417   -0.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0667    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -0.5250    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3667    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3417   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9167   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2042   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792    2.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542    2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3417    0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4917    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -1.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1667    1.2708    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0667   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6292   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3417   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042    0.7125    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3750   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  9  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
 14 29  1  0     0  0
 15  1  2  0     0  0
 16  3  2  0     0  0
 17  8  2  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
  9 20  1  1     0  0
 21 13  2  0     0  0
 22  8  1  0     0  0
 23 26  2  0     0  0
 24 28  2  0     0  0
 25 27  2  0     0  0
 26 33  1  0     0  0
 27 35  1  0     0  0
 28 36  1  0     0  0
 29 13  1  0     0  0
  7 30  1  6     0  0
 31 10  1  0     0  0
 32 11  1  0     0  0
 33 22  1  0     0  0
  6 34  1  6     0  0
 35 38  1  0     0  0
 36 39  1  0     0  0
 37 34  1  0     0  0
 38 24  1  0     0  0
 39 23  1  0     0  0
 40 20  1  0     0  0
 41 25  1  0     0  0
 42 25  1  0     0  0
 43 23  1  0     0  0
 44 24  1  0     0  0
 45 30  1  0     0  0
 46 30  1  0     0  0
 47 40  1  0     0  0
 48 40  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.35654732351381

><pIC50 value against TTDR00716>
5.35654732351381

$$$$

          11280715222D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9375   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -2.5792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9042    1.6500    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.3542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 11  1  0     0  0
 18  6  1  0     0  0
 19  9  2  0     0  0
 20  5  1  0     0  0
 21 17  1  0     0  0
 22  2  1  0     0  0
 23 20  2  0     0  0
 24 23  1  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
 27 17  2  0     0  0
 28 21  2  0     0  0
 29 27  1  0     0  0
 30 29  2  0     0  0
  6  3  1  0     0  0
 18 24  2  0     0  0
 28 30  1  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.74472749489669

><pIC50 value against TTDR00716>
7.74472749489669

$$$$

          11280715282D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.6750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 29  1  0     0  0
 22  4  1  0     0  0
 23 14  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 23  1  0     0  0
 27 11  1  0     0  0
 28 24  1  0     0  0
 29 33  2  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
  5 13  1  0     0  0
 19 20  1  0     0  0
 15 24  2  0     0  0
 23 22  2  0     0  0
 21 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.3767507096021

><pIC50 value against TTDR00716>
6.3767507096021

$$$$

          11280715342D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    4.8667   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7667   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167   -3.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -6.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1375   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.4542    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.5625   -0.3000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9292   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  2  2  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 33  1  0     0  0
 24  6  2  0     0  0
 25 17  2  0     0  0
 26 28  1  0     0  0
 27 13  1  0     0  0
 28 14  2  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 34  1  0     0  0
 33 35  2  0     0  0
 34 31  2  0     0  0
 35 31  1  0     0  0
 15  7  1  0     0  0
 22 21  1  0     0  0
 26 18  2  0     0  0
 25 24  1  0     0  0
 32 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.88605664769316

><pIC50 value against TTDR00716>
7.88605664769316

$$$$

          11280715392D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
 13  4  2  0     0  0
 14  9  2  0     0  0
 15 12  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  6  2  0     0  0
 19  8  2  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 24  2  0     0  0
 26 21  1  0     0  0
 27 20  2  0     0  0
 28 26  2  0     0  0
  8  3  1  0     0  0
 19 25  1  0     0  0
 28 27  1  0     0  0
 15 16  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.61798295742513

><pIC50 value against TTDR00716>
6.61798295742513

$$$$

          11280715202D 1   1.00000     0.00000     0

 43 45  0     1  0            999 V2000
    9.1750   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -5.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8917   -5.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -5.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3167   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -5.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8917   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6042   -5.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7417   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -6.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3167   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -6.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1792   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -6.6667    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0292   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6042   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3167   -7.9042    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7500   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3167   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0292   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6042   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6042   -8.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  5  2  0     0  0
 16  8  2  0     0  0
 17 11  1  0     0  0
  7 18  1  6     0  0
 19  5  1  0     0  0
  9 20  1  6     0  0
 21 27  1  0     0  0
 22  6  1  0     0  0
 23 33  1  0     0  0
 24 22  2  0     0  0
 25  8  1  0     0  0
 26 11  1  0     0  0
 27 20  1  0     0  0
 28 24  1  0     0  0
 29 17  1  0     0  0
 30 18  1  0     0  0
 31 21  1  0     0  0
 32 18  1  0     0  0
 33 37  1  0     0  0
 34 23  1  0     0  0
 35 23  2  0     0  0
 36 25  1  0     0  0
 37 36  1  0     0  0
 38 30  1  0     0  0
 39 26  2  0     0  0
 40 39  1  0     0  0
 41 35  1  0     0  0
 42 34  2  0     0  0
 43 41  2  0     0  0
 17 28  2  0     0  0
 40 29  2  0     0  0
 43 42  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.63827216398241

><pIC50 value against TTDR00716>
6.63827216398241

$$$$

          11280715162D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    1.4167   -2.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1292    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -1.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9375    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4625   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4125   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4667    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917    1.0250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.0417    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6 18  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21 22  1  0     0  0
 22 11  2  0     0  0
 23  8  1  0     0  0
 24 21  1  0     0  0
 25 12  1  0     0  0
 26 13  2  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 28  2  0     0  0
 31 27  1  0     0  0
 32 30  1  0     0  0
  6 17  1  0     0  0
 31 32  2  0     0  0
 19 20  1  0     0  0
 25 29  2  0     0  0
 21 16  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6

><pIC50 value against TTDR00716>
6

$$$$

          11280715162D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.0250   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3625    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -5.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -7.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.5417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.7375   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -6.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9 12  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12 15  1  0     0  0
 13 18  1  0     0  0
 14 17  1  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19  7  1  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 11  1  0     0  0
 23  9  1  0     0  0
 24 25  1  0     0  0
 25  8  2  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 10  1  0     0  0
 29 11  2  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 29  1  0     0  0
 33 31  2  0     0  0
 34 30  1  0     0  0
 35 33  1  0     0  0
 14  4  1  0     0  0
 19 22  1  0     0  0
 28 32  2  0     0  0
 24 16  2  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.07572071393812

><pIC50 value against TTDR00716>
5.07572071393812

$$$$

          11280715242D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
    7.9792   -8.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3292   -8.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5750   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -6.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2667   -9.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0917   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.7792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3292   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125  -10.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000  -10.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -9.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4250   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -9.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -5.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5625   -6.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -9.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -9.9000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5625   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -9.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -8.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  6  1  0     0  0
  6 13  1  0     0  0
  7  9  1  0     0  0
  7  8  1  6     0  0
  9  1  1  0     0  0
 10 16  1  0     0  0
 11  1  1  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15 18  3  0     0  0
 16  6  2  0     0  0
 17 11  1  0     0  0
 18 23  1  0     0  0
 19  5  1  0     0  0
 20  4  2  0     0  0
 21  4  2  0     0  0
 22  3  2  0     0  0
 23 29  1  0     0  0
 24 17  2  0     0  0
 25 19  1  0     0  0
 26  4  1  0     0  0
 27 24  1  0     0  0
 28 30  1  0     0  0
 29 31  2  0     0  0
 30 25  2  0     0  0
 31 25  1  0     0  0
 32 11  2  0     0  0
 33 32  1  0     0  0
 34 33  2  0     0  0
 35 26  1  0     0  0
 12  2  1  0     0  0
 24 34  1  0     0  0
 14 10  2  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.74472749489669

><pIC50 value against TTDR00716>
9.74472749489669

$$$$

          11280715262D 1   1.00000     0.00000     0

 45 49  0     0  0            999 V2000
    7.4792    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    1.3958    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0542    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625    0.1333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9000    0.1458    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1792    1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -3.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125    0.5583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9250    2.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -3.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0000    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667    2.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7625   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1875   -3.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0500   -4.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3292    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4875   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8 12  2  0     0  0
  9  7  1  0     0  0
 10 18  1  0     0  0
 11 22  1  0     0  0
 12 14  1  0     0  0
 13 27  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  8  1  0     0  0
 17  3  1  0     0  0
 18 17  1  0     0  0
 19 15  3  0     0  0
 20  9  1  0     0  0
 21 24  3  0     0  0
 22  7  2  0     0  0
 23  5  1  0     0  0
 24 25  1  0     0  0
 25 30  2  0     0  0
 26  4  2  0     0  0
 27 37  1  0     0  0
 28 16  2  0     0  0
 29 14  2  0     0  0
 30 29  1  0     0  0
 31 23  1  0     0  0
 32 23  2  0     0  0
 33 13  1  0     0  0
 34 13  1  0     0  0
 35 13  1  0     0  0
 36  2  1  0     0  0
 37 40  2  0     0  0
 38 28  1  0     0  0
 39 31  2  0     0  0
 40 32  1  0     0  0
 41  9  1  0     0  0
 42 16  1  0     0  0
 43 28  1  0     0  0
 44 42  2  0     0  0
 45 44  1  0     0  0
  3  2  1  0     0  0
 37 39  1  0     0  0
 20 11  2  0     0  0
 25  8  1  0     0  0
 45 43  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.4089353929735

><pIC50 value against TTDR00716>
8.4089353929735

$$$$

          11280715072D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    6.6500   -4.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1667   -5.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1292   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.7042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0917   -5.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -5.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -4.9000    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2042   -7.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.2000    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7250   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -4.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -6.1000    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6417   -7.9042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.2125   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -8.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.4000    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  2  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  2  7  1  1     0  0
  8 11  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  6  1  0     0  0
 12 15  1  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
 15  3  1  0     0  0
 16  8  2  0     0  0
 17 12  1  0     0  0
 18 17  1  0     0  0
 19  8  1  0     0  0
 11 20  1  1     0  0
 21 18  1  0     0  0
 22 26  1  0     0  0
 23 27  1  0     0  0
 24 10  2  0     0  0
 25  9  2  0     0  0
 18 26  1  6     0  0
 27 20  1  0     0  0
 15 28  1  1     0  0
 29 23  1  0     0  0
 30 25  1  0     0  0
 31 30  2  0     0  0
 10  7  1  0     0  0
 24 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.34678748622466

><pIC50 value against TTDR00716>
7.34678748622466

$$$$

          11280715262D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    4.2375   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7125   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -3.2500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0417   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -5.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7750   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 18  1  0     0  0
  7  2  1  0     0  0
  8  5  2  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12  1  2  0     0  0
 13  7  2  0     0  0
 14  9  2  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 13  1  0     0  0
 22 23  1  0     0  0
 23 10  2  0     0  0
 24 22  1  0     0  0
 25 11  2  0     0  0
 26 14  1  0     0  0
 27  9  1  0     0  0
 28 13  1  0     0  0
 29 28  2  0     0  0
 30 31  1  0     0  0
 31 27  2  0     0  0
  6 17  1  0     0  0
 30 26  2  0     0  0
 21 20  1  0     0  0
 25 29  1  0     0  0
 19 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.02227639471115

><pIC50 value against TTDR00716>
6.02227639471115

$$$$

          11280715092D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.5417   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9750   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1125   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6083   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -3.1292    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  3  2  0     0  0
  6  4  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9 10  2  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 12  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 16  5  1  0     0  0
 17  6  1  0     0  0
 18  3  1  0     0  0
 19 11  1  0     0  0
 20 18  2  0     0  0
 21 20  1  0     0  0
  6  9  1  0     0  0
 21 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.45593195564972

><pIC50 value against TTDR00716>
5.45593195564972

$$$$

          11280715502D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    8.2938  -14.8136    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4805  -15.6187    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2696  -15.8581    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8926  -14.2505    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8741  -15.2906    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6814  -14.4861    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1915  -13.8276    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6293  -15.6421    0.0000 C   0  0  3  0  0  0           0  0  0
   11.0211  -13.8128    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5453  -14.4561    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3742  -15.2684    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9914  -15.8207    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7800  -15.5620    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9478  -14.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3293  -14.1970    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6412  -16.4661    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9310  -16.8839    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9410  -17.7043    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6589  -18.1098    0.0000 N   0  0  3  0  0  0           0  0  0
   11.3683  -17.6886    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3599  -16.8620    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6678  -18.9339    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3859  -19.3381    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5051  -14.5747    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.7297  -14.4857    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.0865  -18.0926    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0958  -18.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7956  -17.6727    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9587  -19.3536    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2406  -18.9494    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5314  -19.3691    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8133  -18.9647    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5139  -18.0766    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6096  -18.8909    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4175  -19.0532    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8215  -18.3349    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2632  -17.7288    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7611  -19.8022    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 22 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 28 33  1  0     0  0
 33 34  2  0     0  0
  1  2  2  0     0  0
  8 16  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
 34 35  1  0     0  0
 35 36  2  0     0  0
 36 37  1  0     0  0
 37 33  1  0     0  0
  6  4  2  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.2518119729938

><pIC50 value against TTDR00716>
6.2518119729938

$$$$

          11280715162D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.0125    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292    1.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6000   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 10  2  0     0  0
  5 20  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  9  3  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12 18  1  0     0  0
 13  3  1  0     0  0
 14  6  2  0     0  0
 15 16  2  0     0  0
 16  5  1  0     0  0
 17  2  2  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20 19  1  0     0  0
 21  7  1  0     0  0
 22 19  1  0     0  0
 23  1  1  0     0  0
 24  1  1  0     0  0
 25  6  1  0     0  0
 26 25  2  0     0  0
 27 11  1  0     0  0
 28 26  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 31 30  1  0     0  0
 31 27  1  0     0  0
 18 28  2  0     0  0
 22 21  2  0     0  0
  4 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.88605664769316

><pIC50 value against TTDR00716>
8.88605664769316

$$$$

          11280715152D 1   1.00000     0.00000     0

 28 27  0     0  0            999 V2000
    9.2375   -7.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    8.5250   -8.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6625   -7.8167    0.0000 P   0  0  3  0  0  0           0  0  0
    9.2292   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9500   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125   -7.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3875   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6542   -6.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5250   -9.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1000   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -6.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6750   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -7.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750   -8.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6542   -8.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9417   -6.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -8.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -9.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  3  2  0     0  0
  9  2  2  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  7  2  0     0  0
 13 16  2  0     0  0
 14 15  2  0     0  0
 15 21  1  0     0  0
 16 20  1  0     0  0
 17  3  1  0     0  0
 18  3  1  0     0  0
 19  4  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24  6  1  0     0  0
 25 12  1  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.27572413039921

><pIC50 value against TTDR00716>
6.27572413039921

$$$$

          11280714492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -1.9333   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -0.4667    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3083   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -0.3917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0333    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333    0.8208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6708    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    1.4208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0208    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0250   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9500   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    2.9250    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 10  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  3  0     0  0
  9 14  1  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13 15  3  0     0  0
 14  1  2  0     0  0
 15 16  1  0     0  0
 16 20  2  0     0  0
 17 24  2  0     0  0
 18  7  2  0     0  0
 19  8  1  0     0  0
 20 18  1  0     0  0
 21 11  1  0     0  0
 22  2  1  0     0  0
 23 27  2  0     0  0
 24 19  1  0     0  0
 25  6  1  0     0  0
 26 19  2  0     0  0
 27 26  1  0     0  0
 28  5  1  0     0  0
 29 11  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
 32 21  1  0     0  0
 33 23  1  0     0  0
 34 29  2  0     0  0
 35 34  1  0     0  0
  9 12  2  0     0  0
 16  4  1  0     0  0
 17 23  1  0     0  0
 21 31  2  0     0  0
 35 32  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715432D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
    0.6542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0625   -1.2292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9458    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    0.0083    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5167   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208   -0.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208    2.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1167   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    2.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6708   -0.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167   -1.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0667   -1.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3667   -0.5167    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.7833    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958   -0.0292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8333   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9833   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8583    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4000   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5 11  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  6  2  0     0  0
  9 24  2  0     0  0
 10 18  1  0     0  0
 11 25  1  0     0  0
 12 13  2  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15 14  3  0     0  0
 16  4  1  0     0  0
 17 21  3  0     0  0
 18  1  2  0     0  0
 19  7  1  0     0  0
 20  5  1  0     0  0
 21 22  1  0     0  0
 22 26  1  0     0  0
 23 13  1  0     0  0
 24 33  1  0     0  0
 25 31  1  0     0  0
 26 23  2  0     0  0
 27 34  1  0     0  0
 28  3  1  0     0  0
 29  3  1  0     0  0
 30  3  1  0     0  0
 31 19  1  0     0  0
 32 20  1  0     0  0
 33 25  2  0     0  0
 34 32  1  0     0  0
 35  4  1  0     0  0
 36  6  1  0     0  0
 37  8  1  0     0  0
 38 27  1  0     0  0
 39 34  1  0     0  0
 40 36  2  0     0  0
 41 40  1  0     0  0
 42 39  1  0     0  0
 10 16  2  0     0  0
 22  2  2  0     0  0
  9  5  1  0     0  0
 41 37  2  0     0  0
 38 42  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.95860731484177

><pIC50 value against TTDR00716>
8.95860731484177

$$$$

          11280715432D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.8667    0.0958    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5542    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    0.5083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4375    0.1000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9958   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -3.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3792    1.6083    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3000   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2833   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8500    0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7500   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    2.5708    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 16  1  0     0  0
  5  3  1  0     0  0
  6 15  1  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 10  2  1  0     0  0
 11 17  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 22  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 23  3  0     0  0
 20  1  2  0     0  0
 21  1  2  0     0  0
 22  6  2  0     0  0
 23 27  1  0     0  0
 24  9  2  0     0  0
 25  3  1  0     0  0
 26 11  2  0     0  0
 27 26  1  0     0  0
 28 27  2  0     0  0
 29 25  1  0     0  0
 30 12  1  0     0  0
 31 13  1  0     0  0
 32 29  2  0     0  0
 33 29  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
 13  8  1  0     0  0
  9  4  1  0     0  0
 36 35  2  0     0  0
 28 24  1  0     0  0
 14 18  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.33724216831843

><pIC50 value against TTDR00716>
8.33724216831843

$$$$

          11280715392D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8000   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  9  1  0     0  0
 11  2  1  0     0  0
 12  4  2  0     0  0
 13 17  1  0     0  0
 14 18  2  0     0  0
 15 14  1  0     0  0
 16  7  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19  6  2  0     0  0
 20  8  2  0     0  0
 21 11  2  0     0  0
 22 11  1  0     0  0
 23 16  1  0     0  0
 24 16  1  0     0  0
 25 19  1  0     0  0
 26 25  2  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
  8  3  1  0     0  0
 20 26  1  0     0  0
 28 29  2  0     0  0
 13 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.6345120151091

><pIC50 value against TTDR00716>
6.6345120151091

$$$$

          11280715332D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    6.8167   -7.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6292   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -8.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4417   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375  -10.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6792   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -9.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667  -10.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4542  -10.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -8.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -8.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -9.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0375   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -6.2917    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 16  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8 10  1  0     0  0
  9  3  2  0     0  0
 10 18  1  0     0  0
 11 17  1  0     0  0
 12  8  2  0     0  0
 13  1  1  0     0  0
 14  2  2  0     0  0
 15  4  1  0     0  0
 16 13  1  0     0  0
 17 10  2  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
 20  3  1  0     0  0
 21  5  1  0     0  0
 22  9  1  0     0  0
 23  7  1  0     0  0
 24 20  2  0     0  0
 25 24  1  0     0  0
 26 19  1  0     0  0
 27 21  2  0     0  0
 28 22  2  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
  7  4  1  0     0  0
 23 29  2  0     0  0
 19 25  2  0     0  0
 30 26  2  0     0  0
 11 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.46852108295774

><pIC50 value against TTDR00716>
6.46852108295774

$$$$

          11280714592D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    4.4667   -1.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9625   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6417   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 25  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  9  1  0     0  0
  9 17  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  3  0     0  0
 13 11  1  0     0  0
 14  4  2  0     0  0
 15 26  1  0     0  0
 16  2  1  0     0  0
 17 18  2  0     0  0
 18  5  1  0     0  0
 19  8  1  0     0  0
 20 16  1  0     0  0
 21  6  2  0     0  0
 22  5  1  0     0  0
 23 11  1  0     0  0
 24 22  1  0     0  0
 25 15  1  0     0  0
 26  6  1  0     0  0
 27  1  1  0     0  0
 28 24  2  0     0  0
 29 20  1  0     0  0
 30  3  1  0     0  0
 31 30  2  0     0  0
 32 31  1  0     0  0
 22 32  2  0     0  0
 17 28  1  0     0  0
  7 10  2  0     0  0
 19 20  2  0     0  0
 29 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.82390874094432

><pIC50 value against TTDR00716>
7.82390874094432

$$$$

          11280715372D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    6.9792   -0.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1167   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -1.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -3.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -2.4167    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.5375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 19  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 15  1  0     0  0
  9  3  1  0     0  0
 10 17  3  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  6  1  0     0  0
 14 11  1  0     0  0
 15  4  2  0     0  0
 16  7  2  0     0  0
 17 21  1  0     0  0
 18  3  1  0     0  0
 19 12  1  0     0  0
 20  2  2  0     0  0
 21 26  1  0     0  0
 22 16  1  0     0  0
 23 18  1  0     0  0
 24 22  1  0     0  0
 25 27  1  0     0  0
 26 28  2  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29  7  1  0     0  0
 30 29  2  0     0  0
 31 11  2  0     0  0
 32 14  2  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 34  2  0     0  0
 13 14  1  0     0  0
 33 22  2  0     0  0
 32 35  1  0     0  0
  8  9  2  0     0  0
 21 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.82390874094432

><pIC50 value against TTDR00716>
7.82390874094432

$$$$

          11280715392D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
   -0.9583    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4458    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3792   -0.9125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6750   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8542   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6958    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1792    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.7667    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3625    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8875   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    1.5333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1125   -2.3250    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5000   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 21  1  0     0  0
  5 16  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13  7  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 17  1  0     0  0
 17  3  1  0     0  0
 18  6  2  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21 31  1  0     0  0
 22 30  1  0     0  0
 23  9  1  0     0  0
 24  6  1  0     0  0
 25 12  1  0     0  0
 26 27  1  0     0  0
 27 10  2  0     0  0
 28 13  1  0     0  0
 24 29  1  1     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
 32 26  1  0     0  0
 33 36  1  0     0  0
 34 24  1  0     0  0
 35 11  2  0     0  0
 36 34  1  0     0  0
 37 12  1  0     0  0
 38 33  1  0     0  0
 39 37  2  0     0  0
 25 23  1  0     0  0
  5 14  1  0     0  0
 39 35  1  0     0  0
 26 19  2  0     0  0
  4 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.72353819582676

><pIC50 value against TTDR00716>
5.72353819582676

$$$$

          11280714592D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    4.4667   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -0.3625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 15  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 19  1  0     0  0
  9 16  1  0     0  0
 10  6  2  0     0  0
 11  2  1  0     0  0
 12  7  2  0     0  0
 13 14  3  0     0  0
 14 12  1  0     0  0
 15  4  2  0     0  0
 16  3  1  0     0  0
 17  9  1  0     0  0
 18  2  1  0     0  0
 19 21  2  0     0  0
 20  7  1  0     0  0
 21 10  1  0     0  0
 22  3  2  0     0  0
 23 20  2  0     0  0
 24 10  1  0     0  0
 25 12  1  0     0  0
 26 24  1  0     0  0
 27 26  2  0     0  0
 28 23  1  0     0  0
 29  6  1  0     0  0
 30 29  2  0     0  0
 31 30  1  0     0  0
 16 32  1  1     0  0
 33 32  1  0     0  0
 24 31  2  0     0  0
 19 27  1  0     0  0
  5 11  2  0     0  0
 23 18  1  0     0  0
 28 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.92081875395237

><pIC50 value against TTDR00716>
8.92081875395237

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    3.2917    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    2.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2792    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    1.0708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4375    0.9958    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1750    2.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7125    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500    1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167    3.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3708    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    3.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167    0.1958    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.4667    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1958    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  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 10  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10 14  1  0     0  0
 11 18  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 12  3  0     0  0
 16  9  1  0     0  0
 17 19  3  0     0  0
 18  7  2  0     0  0
 19 27  1  0     0  0
 20  8  1  0     0  0
 21  5  2  0     0  0
 22 10  1  0     0  0
 23  8  2  0     0  0
 24 20  2  0     0  0
 25 22  2  0     0  0
 26 22  1  0     0  0
 27 32  1  0     0  0
 28 23  1  0     0  0
 29  4  1  0     0  0
 30 20  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 28  2  0     0  0
 34 28  1  0     0  0
 35  9  1  0     0  0
  4  5  1  0     0  0
 33 24  1  0     0  0
 31 27  2  0     0  0
 16 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.56863623584101

><pIC50 value against TTDR00716>
8.56863623584101

$$$$

          11280714522D 1   1.00000     0.00000     0

 43 45  0     0  0            999 V2000
    3.9375    1.8083    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9417    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6042    0.4958    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5417    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    1.1208    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2792    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    2.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6042   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    2.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1125    1.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9292    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750    1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500    3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    3.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  4  2  0     0  0
 15  7  1  0     0  0
 16  9  1  0     0  0
 17  7  2  0     0  0
 18 16  2  0     0  0
 19 22  2  0     0  0
 20 21  2  0     0  0
 21 24  1  0     0  0
 22 25  1  0     0  0
 23 15  1  0     0  0
 24 29  1  0     0  0
 25 28  1  0     0  0
 26  6  1  0     0  0
 27 23  1  0     0  0
 28 18  1  0     0  0
 29 19  1  0     0  0
 30 13  1  0     0  0
 31 13  2  0     0  0
 32 18  1  0     0  0
 33 20  1  0     0  0
 34 20  1  0     0  0
 35 19  1  0     0  0
 36 27  1  0     0  0
 37 27  2  0     0  0
 38 31  1  0     0  0
 39 30  2  0     0  0
 40 37  1  0     0  0
 41 36  2  0     0  0
 42 38  2  0     0  0
 43 40  2  0     0  0
 42 39  1  0     0  0
 10  8  2  0     0  0
 43 41  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6

><pIC50 value against TTDR00716>
6

$$$$

          11280714512D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    0.9042    1.2333    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.8208    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6292    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    2.0583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250    1.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3417    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    2.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4083    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 19  1  0     0  0
  9 15  1  0     0  0
 10  6  2  0     0  0
 11 14  3  0     0  0
 12  7  1  0     0  0
 13 16  3  0     0  0
 14  8  1  0     0  0
 15  3  2  0     0  0
 16 23  1  0     0  0
 17  1  1  0     0  0
 18  5  1  0     0  0
 19 17  1  0     0  0
 20 18  2  0     0  0
 21 18  1  0     0  0
 22 10  1  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
 26  6  1  0     0  0
 27  7  1  0     0  0
 28 10  1  0     0  0
 29 26  2  0     0  0
 30 29  1  0     0  0
 31 22  1  0     0  0
 32 28  2  0     0  0
 33 32  1  0     0  0
  2  8  2  0     0  0
 24 23  2  0     0  0
 12  9  2  0     0  0
 22 30  2  0     0  0
 33 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.30102999566398

><pIC50 value against TTDR00716>
9.30102999566398

$$$$

          11280715122D 1   1.00000     0.00000     0

 42 47  0     1  0            999 V2000
    4.9417   -1.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5292   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -1.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -5.3875    0.0000 N   0  3  0  0  0  0           0  0  0
    5.8667   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -4.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4000   -3.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2125   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -2.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6792   -5.8292    0.0000 O   0  5  0  0  0  0           0  0  0
    6.4292   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0500   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9792   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -2.6792    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.5292   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -4.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3750   -1.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3875   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -0.5542    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  9  1  0     0  0
  6 30  2  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9 27  1  0     0  0
 10 22  1  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
  1 15  1  1     0  0
 16  6  1  0     0  0
 17  8  1  0     0  0
 18 17  2  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21 32  1  0     0  0
 22 33  1  0     0  0
 23  5  2  0     0  0
 24 12  2  0     0  0
 25 11  2  0     0  0
 26 40  1  0     0  0
 27 41  1  0     0  0
 28 12  1  0     0  0
 29 34  2  0     0  0
 30 35  1  0     0  0
 31  4  1  0     0  0
 32 15  1  0     0  0
 33 15  1  0     0  0
 34 14  1  0     0  0
 35 14  2  0     0  0
 36  7  1  0     0  0
 37 24  1  0     0  0
 38 19  1  0     0  0
 39 18  1  0     0  0
 40 38  1  0     0  0
 41 38  1  0     0  0
 42 37  1  0     0  0
 21 10  1  0     0  0
 28 20  1  0     0  0
 37 31  2  0     0  0
 18 13  1  0     0  0
  9 26  1  0     0  0
 29  6  1  0     0  0
M  CHG  2   6   1  16  -1
M  END

><pIC50 value against TTDC00065>
8.60205999132796

><pIC50 value against TTDR00716>
8.60205999132796

$$$$

          11280715202D 1   1.00000     0.00000     0

 48 51  0     1  0            999 V2000
   -1.2750   -2.4750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7958   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0958   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.6250    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3375   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -6.1167    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1708   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3000   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  2  0     0  0
  5  3  1  0     0  0
  6 20  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  6  1  0     0  0
 11 15  1  0     0  0
 12 16  1  0     0  0
 13  7  1  0     0  0
 14  2  2  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17 12  2  0     0  0
 18  1  1  0     0  0
 19 13  1  0     0  0
 20  9  1  0     0  0
 21  5  2  0     0  0
 22  6  2  0     0  0
 23 11  2  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 13 26  1  6     0  0
 27 11  1  0     0  0
 15 28  1  6     0  0
 29 33  1  0     0  0
 30 39  1  0     0  0
 31 25  2  0     0  0
 32 25  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 12  1  0     0  0
 36 29  1  0     0  0
 37 35  2  0     0  0
 38 17  1  0     0  0
 39 28  1  0     0  0
 40 37  1  0     0  0
 41 24  1  0     0  0
 42 26  1  0     0  0
 43 30  1  0     0  0
 44 26  1  0     0  0
 45 36  1  0     0  0
 46 42  1  0     0  0
 47 38  2  0     0  0
 48 47  1  0     0  0
 14  4  1  0     0  0
 34 29  2  0     0  0
 24 40  2  0     0  0
 48 41  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.25963731050576

><pIC50 value against TTDR00716>
9.25963731050576

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    6.8500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -0.3750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2667   -1.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5417   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -5.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5667    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2917    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -5.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3667   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375    0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2750   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -5.7625    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4167   -6.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2542   -4.6250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2750   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10 18  1  0     0  0
 11 23  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 12  3  0     0  0
 16  8  1  0     0  0
 17 20  3  0     0  0
 18  7  2  0     0  0
 19  5  1  0     0  0
 20 31  1  0     0  0
 21  4  2  0     0  0
 22  9  1  0     0  0
 23 33  1  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28 11  1  0     0  0
 29 11  1  0     0  0
 30 11  1  0     0  0
 31 35  2  0     0  0
 32  2  1  0     0  0
 33 36  2  0     0  0
 34 26  2  0     0  0
 35 27  1  0     0  0
 36 25  1  0     0  0
 37 24  2  0     0  0
 38  8  1  0     0  0
  3  2  1  0     0  0
 33 37  1  0     0  0
 31 34  1  0     0  0
 16 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.13667713987954

><pIC50 value against TTDR00716>
9.13667713987954

$$$$

          11280715312D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    5.8792   -3.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6417   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5292   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6042   -5.9125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7542   -5.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7125   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -5.5375    0.0000 O   0  5  0  0  0  0           0  0  0
    7.6542   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -4.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6125   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -2.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8375   -2.0542    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.1792   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  1  6  1  1     0  0
  7  3  2  0     0  0
  8 27  2  0     0  0
  9 19  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 14  2  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21  5  1  0     0  0
 22 11  2  0     0  0
 23 10  2  0     0  0
 24 11  1  0     0  0
 25  7  1  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28  4  1  0     0  0
 29 22  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
  9 20  1  0     0  0
 24 21  1  0     0  0
 29 25  2  0     0  0
 16 12  1  0     0  0
  8 26  1  0     0  0
M  CHG  2   8   1  13  -1
M  END

><pIC50 value against TTDC00065>
8.42021640338319

><pIC50 value against TTDR00716>
8.42021640338319

$$$$

          11280715282D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    2.7667   -0.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5875   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0000   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.9208    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1875   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    3.3958    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3625    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    3.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375    3.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    2.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    1.9333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.7208    0.2625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8667    3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9 12  1  0     0  0
 10 11  2  0     0  0
 11  1  1  0     0  0
 12 21  2  0     0  0
 13  6  1  0     0  0
 14  5  2  0     0  0
 15 19  1  0     0  0
 16  4  1  0     0  0
 17  3  2  0     0  0
 18 13  1  0     0  0
 19  6  2  0     0  0
 20  9  1  0     0  0
 21 17  1  0     0  0
 22 16  2  0     0  0
 23  9  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 22  1  0     0  0
 27 28  2  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 13  1  0     0  0
 33 11  1  0     0  0
 34 16  1  0     0  0
 35 34  2  0     0  0
 36 35  1  0     0  0
  7 10  1  0     0  0
  4  8  2  0     0  0
 12 14  1  0     0  0
 36 26  2  0     0  0
 29 27  1  0     0  0
 15 18  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.82390874094432

><pIC50 value against TTDR00716>
8.82390874094432

$$$$

          11280715512D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   11.4694  -27.5129    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1820  -27.0957    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8998  -27.5043    0.0000 S   0  0  3  0  0  0           0  0  0
   13.6101  -27.9221    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3126  -26.7908    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4883  -28.2184    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5196  -27.4790    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8235  -26.2433    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0178  -26.0658    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000  -26.7771    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1474  -27.3944    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9035  -27.0644    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6301  -26.4165    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8078  -25.4188    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7753  -23.7722    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0665  -24.2024    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0849  -25.0251    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4980  -24.1721    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5121  -24.9945    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2301  -25.3916    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9346  -24.9676    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9164  -24.1421    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1978  -23.7488    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7697  -26.7745    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6879  -25.3097    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9699  -28.2002    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3522  -27.4922    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1992  -28.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3911  -28.4341    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3264  -29.2756    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0866  -29.5840    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6268  -28.9534    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6149  -27.4823    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3324  -27.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417  -27.4973    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7586  -27.0908    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7653  -26.2649    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0489  -25.8472    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3348  -26.2561    0.0000 C   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
 10 11  1  0     0  0
 20 21  2  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
 12  8  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  1  2  1  0     0  0
 10 24  1  0     0  0
  8 13  1  0     0  0
  9 25  2  0     0  0
  8  9  1  0     0  0
 11 26  2  0     0  0
  8 14  1  0     0  0
 24 27  1  0     0  0
 27  7  1  0     0  0
 14 19  2  0     0  0
  7 28  1  0     0  0
  3  4  1  0     0  0
 18 15  2  0     0  0
 15 16  1  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
 31 32  2  0     0  0
 32 28  1  0     0  0
  3  5  2  0     0  0
 12 33  1  0     0  0
 16 17  2  0     0  0
 33 34  1  0     0  0
 17 14  1  0     0  0
 34 35  2  0     0  0
  2  3  1  0     0  0
 35 36  1  0     0  0
  3  6  2  0     0  0
 36 37  2  0     0  0
 18 19  1  0     0  0
 37 38  1  0     0  0
  9 10  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
 36  1  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.92081875395237

><pIC50 value against TTDR00716>
8.92081875395237

$$$$

          11280714512D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
    3.8000    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -2.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0792    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    1.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8958    3.0583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5333   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 20  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12 15  3  0     0  0
 13 18  3  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16 10  1  0     0  0
 17  6  2  0     0  0
 18 25  1  0     0  0
 19 22  1  0     0  0
 20 16  1  0     0  0
 21  3  2  0     0  0
 22  8  1  0     0  0
 10 23  1  6     0  0
 24 11  1  0     0  0
 25 29  1  0     0  0
 26 23  1  0     0  0
 27  5  2  0     0  0
 28 30  1  0     0  0
 29 31  2  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32  7  1  0     0  0
 33 11  2  0     0  0
 34 27  1  0     0  0
 35 34  2  0     0  0
 36 24  2  0     0  0
 37 33  1  0     0  0
 38 37  2  0     0  0
  2 19  1  0     0  0
 35 24  1  0     0  0
 36 38  1  0     0  0
 28 25  2  0     0  0
  9 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.61978875828839

><pIC50 value against TTDR00716>
6.61978875828839

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.3542    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250    1.4833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9292    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750    0.3083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7917    0.2333    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8208    1.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7750    2.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2333    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -3.8917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0125    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    2.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10 18  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 11  3  0     0  0
 16  8  1  0     0  0
 17 19  3  0     0  0
 18  7  2  0     0  0
 19 25  1  0     0  0
 20  5  2  0     0  0
 21  9  1  0     0  0
 22 12  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 28  1  0     0  0
 26  2  1  0     0  0
 27 22  2  0     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 30  8  1  0     0  0
 31 12  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
  3  2  1  0     0  0
 34 27  1  0     0  0
 29 25  2  0     0  0
 16 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.38721614328026

><pIC50 value against TTDR00716>
9.38721614328026

$$$$

          11280715252D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
    6.2750    3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    3.0583    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5667    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    3.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    1.8833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7125    1.8083    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0000   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    3.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    2.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2875   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917    3.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917    2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2875   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.0042   -0.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.8500   -0.2500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0792    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10 17  1  0     0  0
 11 14  2  0     0  0
 12 22  1  0     0  0
 13 10  1  0     0  0
 14 13  1  0     0  0
 15  1  1  0     0  0
 16  4  1  0     0  0
 17 16  1  0     0  0
 18 11  1  0     0  0
 19 15  3  0     0  0
 20  9  1  0     0  0
 21 23  3  0     0  0
 22  7  2  0     0  0
 23 24  1  0     0  0
 24 33  2  0     0  0
 25  8  1  0     0  0
 26  8  2  0     0  0
 27  5  2  0     0  0
 28 25  2  0     0  0
 29 26  1  0     0  0
 30 18  2  0     0  0
 31 29  2  0     0  0
 32 13  2  0     0  0
 33 32  1  0     0  0
 34  2  1  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 37 28  1  0     0  0
 38 35  1  0     0  0
 39  9  1  0     0  0
 40 18  1  0     0  0
 41 40  2  0     0  0
 42 41  1  0     0  0
  4  2  1  0     0  0
 31 28  1  0     0  0
 20 12  2  0     0  0
 24 11  1  0     0  0
 42 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.69897000433602

><pIC50 value against TTDR00716>
8.69897000433602

$$$$

          11280715202D 1   1.00000     0.00000     0

 55 57  0     1  0            999 V2000
    3.7667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -2.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9000   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4667   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -4.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -5.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.3375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -5.2250    0.0000 C   0  0  3  0  0  0           0  0  0
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   -1.4833   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.5750   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.0125   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -2.8042    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 14  1  0     0  0
  5  3  1  0     0  0
  6 21  1  0     0  0
  7  5  1  0     0  0
  8 18  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11 15  1  0     0  0
 12 16  1  0     0  0
 13  7  1  0     0  0
 14  1  2  0     0  0
 15  9  1  0     0  0
 16  8  1  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
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 20  2  1  0     0  0
 21  8  1  0     0  0
 22  5  2  0     0  0
 23  6  2  0     0  0
 24 11  2  0     0  0
 25 19  2  0     0  0
 26 28  2  0     0  0
 27 29  2  0     0  0
 28 35  1  0     0  0
 29 44  1  0     0  0
 30 17  1  0     0  0
 13 31  1  6     0  0
 32 11  1  0     0  0
 15 33  1  6     0  0
 34 40  1  0     0  0
 35 38  1  0     0  0
 36 12  1  0     0  0
 37 36  2  0     0  0
 38 27  1  0     0  0
 39 17  1  0     0  0
 40 33  1  0     0  0
 41 25  1  0     0  0
 42 37  1  0     0  0
 43 25  1  0     0  0
 44 52  1  0     0  0
 45 26  1  0     0  0
 46 26  1  0     0  0
 47 27  1  0     0  0
 48 30  1  0     0  0
 49 31  1  0     0  0
 50 34  1  0     0  0
 51 31  1  0     0  0
 52 41  1  0     0  0
 53 49  1  0     0  0
 54 39  2  0     0  0
 55 54  1  0     0  0
  4 10  2  0     0  0
 30 42  2  0     0  0
 48 55  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.55284196865778

><pIC50 value against TTDR00716>
8.55284196865778

$$$$

          11280715402D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 22  1  0     0  0
 21  8  1  0     0  0
 22  9  2  0     0  0
 23 20  1  0     0  0
 24 10  2  0     0  0
 25 12  1  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 25  2  0     0  0
 29 26  1  0     0  0
 30 27  2  0     0  0
 31 30  1  0     0  0
  5 15  1  0     0  0
 29 31  2  0     0  0
 19 18  1  0     0  0
 28 24  1  0     0  0
 17 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.96257350205938

><pIC50 value against TTDR00716>
5.96257350205938

$$$$

          11280715282D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.6417   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -2.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9417   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -0.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6417    0.4625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0875   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -0.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3792    0.0583    0.0000 N   0  0  0  0  0  0           0  0  0
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    9.2292    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.8042   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.0875   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9417    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1292   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6667    1.7208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.7125   -3.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.5167    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 13  2  0     0  0
  4  7  1  0     0  0
  5  4  1  0     0  0
  6  2  2  0     0  0
  7 16  2  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  2  1  0     0  0
 15  9  1  0     0  0
 16 18  1  0     0  0
 17  8  1  0     0  0
 18 10  2  0     0  0
 19  5  2  0     0  0
 20 14  2  0     0  0
 21  8  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 20  1  0     0  0
 25  4  1  0     0  0
 26 28  1  0     0  0
 27  9  1  0     0  0
 28 23  2  0     0  0
 29 22  1  0     0  0
 30 24  1  0     0  0
 31 26  1  0     0  0
 32 14  1  0     0  0
 33 32  2  0     0  0
 34 33  1  0     0  0
 12 15  2  0     0  0
 26 29  2  0     0  0
  7  3  1  0     0  0
  6  5  1  0     0  0
 34 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.88605664769316

><pIC50 value against TTDR00716>
8.88605664769316

$$$$

          11280715372D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    3.4667   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.0417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1083   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -0.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7500    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1000   -3.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8500   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    1.4458    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6125   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -0.1167    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  2  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7 12  2  0     0  0
  8  9  1  0     0  0
  9 14  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12 19  1  0     0  0
 13  1  1  0     0  0
 14  7  1  0     0  0
 15  2  2  0     0  0
 16  5  1  0     0  0
 17  6  2  0     0  0
 18 25  2  0     0  0
 19 13  2  0     0  0
 20 19  1  0     0  0
 21  6  1  0     0  0
 22  8  1  0     0  0
 10 23  1  1     0  0
 24 31  1  0     0  0
 25 14  1  0     0  0
 26  5  2  0     0  0
 27  8  1  0     0  0
 28  8  1  0     0  0
 29  9  1  0     0  0
 30 18  1  0     0  0
 31 23  1  0     0  0
 32 16  1  0     0  0
 33 16  2  0     0  0
 34 24  1  0     0  0
 35 26  1  0     0  0
 36 28  1  0     0  0
 37 27  1  0     0  0
 38 35  2  0     0  0
 39 36  1  0     0  0
 11 20  2  0     0  0
 38 33  1  0     0  0
 30 29  2  0     0  0
 39 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.09151498112135

><pIC50 value against TTDR00716>
9.09151498112135

$$$$

          11280715432D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.8167    0.5208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5042    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1042    0.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3875    0.5333    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0500   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875    1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0458   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3167    2.0375    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3500   -2.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3333   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000    1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1000    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8000   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125    2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6 15  1  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 10  2  1  0     0  0
 11 17  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 22  1  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 23  3  0     0  0
 20  1  2  0     0  0
 21  1  2  0     0  0
 22  6  2  0     0  0
 23 26  1  0     0  0
 24  9  2  0     0  0
 25 11  2  0     0  0
 26 25  1  0     0  0
 27 26  2  0     0  0
 28  4  1  0     0  0
 29 12  1  0     0  0
 30 13  1  0     0  0
 13  8  1  0     0  0
  9  3  1  0     0  0
 27 24  1  0     0  0
 14 18  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.11918640771921

><pIC50 value against TTDR00716>
8.11918640771921

$$$$

          11280715512D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.1204  -22.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4242  -21.7310    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6186  -21.5534    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2007  -22.2648    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7482  -22.8821    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042  -22.5521    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2308  -21.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4085  -20.9065    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3761  -19.2598    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6671  -19.6901    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6856  -20.5128    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0986  -19.6598    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1128  -20.4822    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8309  -20.8793    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5353  -20.4553    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5171  -19.6298    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7985  -19.2364    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3704  -22.2622    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2886  -20.7973    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5707  -23.6879    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9530  -22.9799    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7999  -23.7335    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9919  -23.9218    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9272  -24.7633    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6873  -25.0717    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2276  -24.4411    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2156  -22.9700    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9331  -22.5627    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6424  -22.9849    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3594  -22.5784    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3660  -21.7525    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6496  -21.3349    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9355  -21.7438    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0837  -21.3441    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7964  -21.7613    0.0000 S   0  0  0  0  0  0           0  0  0
   11.5141  -21.3527    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  8 13  2  0     0  0
 31 34  1  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
 17 12  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.67778070526608

><pIC50 value against TTDR00716>
9.67778070526608

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    2.7792    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    2.4458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3542    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -2.1500    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2500    1.2708    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4042   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417   -2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833    1.2000    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3958    2.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708    1.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2000    3.2833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8083    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5875    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    3.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.9417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7792   -2.5625    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4958   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 14  1  0     0  0
  8 10  1  0     0  0
  9  7  1  0     0  0
 10 13  1  0     0  0
 11 18  1  0     0  0
 12  4  1  0     0  0
 13 24  2  0     0  0
 14 19  1  0     0  0
 15 23  1  0     0  0
 16  1  1  0     0  0
 17  3  1  0     0  0
 18 29  2  0     0  0
 19 17  1  0     0  0
 20 16  3  0     0  0
 21  9  1  0     0  0
 22 25  3  0     0  0
 23  7  2  0     0  0
 24 12  1  0     0  0
 25 34  1  0     0  0
 26  5  2  0     0  0
 27 14  1  0     0  0
 28 12  2  0     0  0
 29 28  1  0     0  0
 30  8  1  0     0  0
 31  8  1  0     0  0
 32 27  1  0     0  0
 33 27  2  0     0  0
 34 37  2  0     0  0
 35  2  1  0     0  0
 36 32  2  0     0  0
 37 33  1  0     0  0
 38  9  1  0     0  0
  3  2  1  0     0  0
 18 13  1  0     0  0
  8 11  1  0     0  0
 34 36  1  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.16115090926274

><pIC50 value against TTDR00716>
9.16115090926274

$$$$

          11280715162D 1   1.00000     0.00000     0

 27 24  0     0  0            999 V2000
    8.9792    0.0333    0.0000 P   0  0  3  0  0  0           0  0  0
    6.8875   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8042    0.0333    0.0000 O   0  5  0  0  0  0           0  0  0
    8.9792   -0.7917    0.0000 O   0  5  0  0  0  0           0  0  0
    8.9792    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8792    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3167   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792    0.0708    0.0000 Na  0  3  0  0  0  0           0  0  0
    9.8542   -1.4917    0.0000 Na  0  3  0  0  0  0           0  0  0
    5.4542   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2458   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9 14  2  0     0  0
 10 13  2  0     0  0
 11  2  1  0     0  0
 12 15  2  0     0  0
 13 17  1  0     0  0
 14 16  1  0     0  0
 15 23  1  0     0  0
 16 22  1  0     0  0
 17 21  1  0     0  0
 20 11  1  0     0  0
 21  9  1  0     0  0
 22 12  1  0     0  0
 23 20  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26  9  1  0     0  0
 27 12  1  0     0  0
M  CHG  4   5  -1   6  -1  18   1  19   1
M  END

><pIC50 value against TTDC00065>
7.1249387366083

><pIC50 value against TTDR00716>
7.1249387366083

$$$$

          11280715102D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    6.2250   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -4.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6000   -2.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2375   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -7.8750    0.0000 N   0  3  0  0  0  0           0  0  0
    6.1250   -4.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7250   -5.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0167   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -8.3917    0.0000 O   0  5  0  0  0  0           0  0  0
    7.6167   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -6.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8167   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.6042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6125   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -4.3167    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 22  2  0     0  0
  7  3  1  0     0  0
  8 19  1  0     0  0
  9  8  1  0     0  0
 10  5  2  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 18  7  1  0     0  0
 19 20  1  0     0  0
 20  7  1  0     0  0
 21  9  2  0     0  0
 22 30  1  0     0  0
 23 29  2  0     0  0
 24 26  1  0     0  0
 25 16  1  0     0  0
 26 12  2  0     0  0
 27  4  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 25  2  0     0  0
 31 10  1  0     0  0
 32 14  2  0     0  0
 33 32  1  0     0  0
 13 24  2  0     0  0
 10 11  1  0     0  0
  8 17  1  0     0  0
 33 31  2  0     0  0
  6 23  1  0     0  0
M  CHG  2   6   1  15  -1
M  END

><pIC50 value against TTDC00065>
5.56863623584101

><pIC50 value against TTDR00716>
5.56863623584101

$$$$

          11280715432D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.7917    0.3625    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3583   -0.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0792    0.7708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3542    0.3708    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0833   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -2.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3833   -2.3917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3667   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9 18  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14 20  3  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  1  1  0     0  0
 18  5  2  0     0  0
 19  3  1  0     0  0
 20 24  1  0     0  0
 21  6  2  0     0  0
 22  7  2  0     0  0
 23 19  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 24  2  0     0  0
 27  8  1  0     0  0
 28 17  1  0     0  0
 29 17  2  0     0  0
 30 23  1  0     0  0
 31 28  2  0     0  0
 32 29  1  0     0  0
 33 32  2  0     0  0
 33 31  1  0     0  0
  6  2  1  0     0  0
 26 21  1  0     0  0
  9 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.04575749056067

><pIC50 value against TTDR00716>
9.04575749056067

$$$$

          11280715272D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    4.9917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -3.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6667   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3875   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4625    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  8  5  2  0     0  0
  9  3  1  0     0  0
 10 14  1  0     0  0
 11 13  1  0     0  0
 12  3  2  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15 22  1  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19  5  1  0     0  0
 20  4  1  0     0  0
 21 25  1  0     0  0
 22 26  2  0     0  0
 23  8  1  0     0  0
 24  7  1  0     0  0
 25 18  2  0     0  0
 26 18  1  0     0  0
 27 20  2  0     0  0
 28 19  2  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
  2 11  1  0     0  0
 17 16  1  0     0  0
 23 30  2  0     0  0
 29 24  2  0     0  0
 15 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.94309514866353

><pIC50 value against TTDR00716>
5.94309514866353

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    0.0917   -9.5417    0.0000 N   0  3  0  0  0  0           0  0  0
    2.0542   -6.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5500   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -5.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0875   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -9.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    2.3042   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417  -10.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -4.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3167   -7.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4542   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -6.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  2  1  0     0  0
  4 14  1  0     0  0
  5 18  1  0     0  0
  6  8  2  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9 12  1  0     0  0
 10  7  2  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  3  2  0     0  0
 14 27  2  0     0  0
 15  1  1  0     0  0
 16 26  1  0     0  0
 17  1  2  0     0  0
 18 25  2  0     0  0
 19  3  1  0     0  0
 20  5  1  0     0  0
 21 19  1  0     0  0
 22  9  2  0     0  0
 23 11  1  0     0  0
 24 11  2  0     0  0
 25 21  1  0     0  0
 26 30  2  0     0  0
 27 25  1  0     0  0
 28  9  1  0     0  0
 29 23  2  0     0  0
 30 24  1  0     0  0
 31  7  1  0     0  0
 32 33  1  0     0  0
 33 31  2  0     0  0
 34 20  2  0     0  0
 35 20  1  0     0  0
 36 28  1  0     0  0
 37 35  2  0     0  0
 38 34  1  0     0  0
 39 37  1  0     0  0
 26 29  1  0     0  0
  6 13  1  0     0  0
  5  4  2  0     0  0
 39 38  2  0     0  0
 32 12  2  0     0  0
M  CHG  2   1   1  15  -1
M  END

><pIC50 value against TTDC00065>
6.50863830616573

><pIC50 value against TTDR00716>
6.50863830616573

$$$$

          11280715202D 1   1.00000     0.00000     0

 49 51  0     1  0            999 V2000
    3.1000   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5292   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9542   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -6.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3875   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8167   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9542   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -7.7125    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8167   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6750   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2417   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -7.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    7.3917   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -7.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2500   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 19  1  0     0  0
  5  3  1  0     0  0
  6 16  1  0     0  0
  7  4  1  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15 10  2  0     0  0
 16 11  1  0     0  0
 17  1  2  0     0  0
 18  2  1  0     0  0
 19  6  1  0     0  0
 20  3  2  0     0  0
 21  4  2  0     0  0
 22  8  2  0     0  0
 23  9  1  0     0  0
 24 15  1  0     0  0
 11 25  1  6     0  0
 26  8  1  0     0  0
 13 27  1  6     0  0
 28 18  1  0     0  0
 29 33  1  0     0  0
 30 10  1  0     0  0
 31 30  2  0     0  0
 32 15  1  0     0  0
 33 27  1  0     0  0
 34 31  1  0     0  0
 35 23  1  0     0  0
 36 23  1  0     0  0
 37 23  1  0     0  0
 38 24  1  0     0  0
 39 25  1  0     0  0
 40 29  1  0     0  0
 41 25  1  0     0  0
 42 28  2  0     0  0
 43 28  1  0     0  0
 44 39  1  0     0  0
 45 32  2  0     0  0
 46 45  1  0     0  0
 47 43  2  0     0  0
 48 42  1  0     0  0
 49 47  1  0     0  0
 49 48  2  0     0  0
 24 34  2  0     0  0
 46 38  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.58502665202918

><pIC50 value against TTDR00716>
6.58502665202918

$$$$

          11280715372D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    6.1542   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    0.6708    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3667   -0.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0250   -1.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8292   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8625    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125    1.5208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6542   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 16  1  0     0  0
  6 13  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12 15  3  0     0  0
 13  5  2  0     0  0
 14  7  1  0     0  0
 15 21  1  0     0  0
 16  8  1  0     0  0
 17  1  2  0     0  0
 18  4  1  0     0  0
 19  9  2  0     0  0
 20 11  1  0     0  0
 21 26  2  0     0  0
 22 14  2  0     0  0
 23 18  1  0     0  0
 24 22  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 28 23  2  0     0  0
 29  7  2  0     0  0
 30  9  1  0     0  0
 31 29  1  0     0  0
 32 19  1  0     0  0
 33 31  2  0     0  0
 34 30  2  0     0  0
 35 34  1  0     0  0
 20 19  1  0     0  0
 35 32  2  0     0  0
 33 22  1  0     0  0
  6 10  2  0     0  0
 25 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.72124639904717

><pIC50 value against TTDR00716>
7.72124639904717

$$$$

          11280715492D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
   -2.3652  -11.8396    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2795   -6.7489    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4584   -6.7614    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8879   -8.5616    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0475   -7.4119    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1403   -8.2155    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4611   -8.7779    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2505   -8.5380    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4351   -7.7304    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8323   -7.1714    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6288   -8.1965    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7993   -7.3881    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5831   -7.1331    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1972   -7.6855    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0221   -8.4961    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2385   -8.7473    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9821   -7.4317    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.2235   -7.4872    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.8980   -9.3865    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6188   -9.7912    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6308  -10.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9232  -11.0375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2020  -10.6350    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1883   -9.8075    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5060  -11.0586    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9364  -11.8624    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6574  -12.2635    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2286  -12.2862    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2268  -10.6572    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9347  -11.0808    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2396   -9.8323    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6555  -10.6795    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4789  -10.6920    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0776   -9.9712    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3477  -11.0158    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0547  -10.5921    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7766  -10.9932    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7872  -11.8224    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0796  -12.2424    0.0000 C   0  0  0  0  0  0           0  0  0
  4 19  1  0     0  0
 19 20  1  0     0  0
 11  4  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 23 25  1  0     0  0
  5  6  2  0     0  0
 22 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  2 12  1  0     0  0
 26 28  2  0     0  0
 27  1  1  0     0  0
 13 14  2  0     0  0
 25 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 33 32  1  0     0  0
 34 33  1  0     0  0
 32 34  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  7  8  2  0     0  0
  1 35  2  0     0  0
 14 17  1  0     0  0
 35 36  1  0     0  0
  6  4  1  0     0  0
 36 37  2  0     0  0
  9 18  1  0     0  0
 37 38  1  0     0  0
  8  9  1  0     0  0
 38 39  2  0     0  0
 39  1  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.15490195998574

><pIC50 value against TTDR00716>
7.15490195998574

$$$$

          11280714542D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    4.7292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1417   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5875   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -0.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -3.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.7000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1917   -3.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3292   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9 12  1  0     0  0
 10  5  2  0     0  0
 11  4  1  0     0  0
 12  2  2  0     0  0
 13 17  1  0     0  0
 14  1  1  0     0  0
 15  9  2  0     0  0
 16 11  1  0     0  0
 17  4  2  0     0  0
 18  8  1  0     0  0
 19 10  1  0     0  0
 20  6  2  0     0  0
 21 14  2  0     0  0
 22  8  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25  3  1  0     0  0
 26 21  1  0     0  0
 27 29  2  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 23  2  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 11  1  0     0  0
 34 14  1  0     0  0
 35 34  2  0     0  0
 36 35  1  0     0  0
  3  5  1  0     0  0
 36 26  2  0     0  0
 10 15  1  0     0  0
 28 19  1  0     0  0
 27 30  1  0     0  0
 16 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.79588001734407

><pIC50 value against TTDR00716>
8.79588001734407

$$$$

          11280714512D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    0.0042    0.2958    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1083   -0.8042    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6333   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1083   -0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0125    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4417   -3.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5250    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1083   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1125   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    2.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6 21  1  0     0  0
  7  6  1  0     0  0
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 10 19  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
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 16 17  3  0     0  0
 17 18  1  0     0  0
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 20  2  1  0     0  0
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 22  1  1  0     0  0
 23 22  1  0     0  0
 24  3  2  0     0  0
 25 20  1  0     0  0
 26 29  2  0     0  0
 27 14  1  0     0  0
 28  9  1  0     0  0
 29 25  1  0     0  0
 30  7  1  0     0  0
 31 14  1  0     0  0
 32 30  2  0     0  0
 33 32  1  0     0  0
 34 27  1  0     0  0
 35 28  1  0     0  0
 36 31  2  0     0  0
 37 36  1  0     0  0
  9  8  2  0     0  0
 12 10  2  0     0  0
  6 18  2  0     0  0
 27 33  2  0     0  0
 37 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.85387196432176

><pIC50 value against TTDR00716>
8.85387196432176

$$$$

          11280715362D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -0.3208   -0.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2667    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6250   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -5.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2125    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    2.0583    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0500   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292    3.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2 25  1  0     0  0
  3  1  1  0     0  0
  4 20  1  0     0  0
  5 18  1  0     0  0
  6 13  2  0     0  0
  7 16  1  0     0  0
  8 23  2  0     0  0
  9  8  1  0     0  0
 10  5  3  0     0  0
 11 24  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14 28  2  0     0  0
 15 17  3  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18 30  2  0     0  0
 19  3  2  0     0  0
 20  7  1  0     0  0
 21  1  1  0     0  0
 22  9  1  0     0  0
 23 27  1  0     0  0
 24 22  1  0     0  0
 25 29  1  0     0  0
 26  4  2  0     0  0
 27 21  1  0     0  0
 28 33  1  0     0  0
 29  7  1  0     0  0
 30 31  1  0     0  0
 31 22  2  0     0  0
 32 10  1  0     0  0
 33 27  2  0     0  0
 34 32  1  0     0  0
 35 32  1  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
  6 19  1  0     0  0
  8 14  1  0     0  0
  2  4  1  0     0  0
 11 12  1  0     0  0
 11 18  1  0     0  0
 38 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.61978875828839

><pIC50 value against TTDR00716>
6.76955107862173

$$$$

          11280715402D 1   1.00000     0.00000     0

 38 42  0     1  0            999 V2000
   -0.9583    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4458    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.9125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8583   -0.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6750   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5750   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.7667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1792    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6750    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    1.5333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.2625    1.1208    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.5000   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 23  1  0     0  0
  1  7  1  0     0  0
  8 17  1  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  5  2  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 16  1  0     0  0
 16  7  1  0     0  0
 17 18  1  0     0  0
 18  7  1  0     0  0
 19  3  2  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22  9  2  0     0  0
 23 34  1  0     0  0
 24 33  1  0     0  0
 25 10  1  0     0  0
 26 11  1  0     0  0
 27  4  2  0     0  0
 12 28  1  1     0  0
 29 21  2  0     0  0
 30 31  1  0     0  0
 31 13  2  0     0  0
 32 14  1  0     0  0
 33 32  1  0     0  0
 34 32  1  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 37 12  1  0     0  0
 38 37  1  0     0  0
  8 15  1  0     0  0
 25 26  1  0     0  0
 20 30  2  0     0  0
 29 27  1  0     0  0
  6 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.98296666070122

><pIC50 value against TTDR00716>
6.98296666070122

$$$$

          11280715282D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -3.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2792   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 16  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10 11  3  0     0  0
 11 13  1  0     0  0
 12  3  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15  6  1  0     0  0
 16 21  1  0     0  0
 17 20  1  0     0  0
 18  9  1  0     0  0
 19  6  2  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24  4  1  0     0  0
 25 31  1  0     0  0
 26 27  1  0     0  0
 27 12  2  0     0  0
 28 15  1  0     0  0
 29 26  1  0     0  0
 30 32  1  0     0  0
 31 33  2  0     0  0
 32 28  2  0     0  0
 33 28  1  0     0  0
  5 17  1  0     0  0
 22 23  1  0     0  0
 13 24  2  0     0  0
 18 26  2  0     0  0
 25 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.85387196432176

><pIC50 value against TTDR00716>
5.85387196432176

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.3792    0.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7542    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2000   -1.2625    0.0000 N   0  3  0  0  0  0           0  0  0
    3.9167    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -0.0125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2917   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2875   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -1.0917    0.0000 O   0  5  0  0  0  0           0  0  0
    3.7167   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7792    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    1.2083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0167    1.2458    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.2375   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.0792    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 24  1  0     0  0
  5  1  1  0     0  0
  1  6  1  0     0  0
  7 18  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 10  1  0     0  0
 12  9  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17  6  1  0     0  0
 18 19  1  0     0  0
 19  6  1  0     0  0
 20  9  1  0     0  0
 21 10  1  0     0  0
 22  8  2  0     0  0
 23  3  2  0     0  0
 24 33  2  0     0  0
 25 32  1  0     0  0
 26 20  2  0     0  0
 27 29  1  0     0  0
 28 15  1  0     0  0
 29 13  2  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 28  2  0     0  0
 33 28  1  0     0  0
  7 16  1  0     0  0
 12 11  2  0     0  0
 21 27  2  0     0  0
 23 26  1  0     0  0
 25  4  2  0     0  0
M  CHG  2   4   1  14  -1
M  END

><pIC50 value against TTDC00065>
7.55284196865778

><pIC50 value against TTDR00716>
7.55284196865778

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    6.5167   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -3.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9167   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -4.9875    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5917   -5.4875    0.0000 N   0  3  0  0  0  0           0  0  0
    5.4542   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9917   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -3.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500   -5.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0875   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292   -5.7625    0.0000 O   0  5  0  0  0  0           0  0  0
    6.0125   -5.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0000   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -2.5125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.2292   -2.2750    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.0292   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 19  1  0     0  0
  9  3  2  0     0  0
 10  7  2  0     0  0
 11  1  1  0     0  0
 12 22  2  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 10  1  0     0  0
 21  9  1  0     0  0
 22 11  1  0     0  0
 23 10  1  0     0  0
 24  9  1  0     0  0
 25  6  2  0     0  0
 26 21  2  0     0  0
 27 28  1  0     0  0
 28 13  2  0     0  0
 29 32  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 33  2  0     0  0
 33 22  1  0     0  0
  8 18  1  0     0  0
 29  5  2  0     0  0
 24 23  1  0     0  0
 20 27  2  0     0  0
 26 25  1  0     0  0
M  CHG  2   5   1  14  -1
M  END

><pIC50 value against TTDC00065>
6.55284196865778

><pIC50 value against TTDR00716>
6.55284196865778

$$$$

          11280715342D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    5.2875   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -4.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9625   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8000   -7.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4125   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -1.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0875   -1.6125    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.2292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0000   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  8  3  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23  7  2  0     0  0
 24 12  1  0     0  0
 25 17  2  0     0  0
 26 27  1  0     0  0
 27 14  2  0     0  0
 28 33  2  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 24  1  0     0  0
 32 24  2  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 28  1  0     0  0
 36 35  1  0     0  0
 15  6  1  0     0  0
 22 21  1  0     0  0
 18 26  2  0     0  0
 23 25  1  0     0  0
 34 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.36653154442041

><pIC50 value against TTDR00716>
7.36653154442041

$$$$

          11280715352D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    2.9375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -0.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0417    0.8583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6500   -0.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6542   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125    1.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8542    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -5.0792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0625   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9 11  3  0     0  0
 10  1  2  0     0  0
 11 20  1  0     0  0
 12 16  1  0     0  0
 13  4  1  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  7  1  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 13  2  0     0  0
 20 23  2  0     0  0
 21 25  2  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 21  1  0     0  0
 27  2  1  0     0  0
 28  6  1  0     0  0
 29 22  1  0     0  0
 30 28  2  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
  3  8  2  0     0  0
 20 24  1  0     0  0
 14 21  1  0     0  0
 22 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7

><pIC50 value against TTDR00716>
7

$$$$

          11280715262D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    3.7542    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    2.4125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3375    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    1.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1917    1.1708    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4208    2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4667    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792    3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8250    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6083    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    3.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3375   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10 18  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 11  3  0     0  0
 16  8  1  0     0  0
 17 19  3  0     0  0
 18  7  2  0     0  0
 19 25  1  0     0  0
 20  5  2  0     0  0
 21  9  1  0     0  0
 22 12  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 28  1  0     0  0
 26  2  1  0     0  0
 27 22  2  0     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 30  8  1  0     0  0
 31 12  2  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 35  1  0     0  0
  3  2  1  0     0  0
 34 27  1  0     0  0
 29 25  2  0     0  0
 16 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.17392519729917

><pIC50 value against TTDR00716>
9.17392519729917

$$$$

          11280715262D 1   1.00000     0.00000     0

 45 49  0     0  0            999 V2000
    7.9625    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292    1.1458    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -0.0917    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
    3.6542    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3792   -0.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9500   -3.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3875   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    0.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042    1.9958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -4.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4792    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    2.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6667   -4.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5292   -4.5375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8125    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.1667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8542   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 17  1  0     0  0
 10 14  2  0     0  0
 11 22  1  0     0  0
 12 27  1  0     0  0
 13  9  1  0     0  0
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 15  1  1  0     0  0
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 20  8  1  0     0  0
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 22  7  2  0     0  0
 23  5  1  0     0  0
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 25 30  2  0     0  0
 26  4  2  0     0  0
 27 37  1  0     0  0
 28 18  2  0     0  0
 29 13  2  0     0  0
 30 29  1  0     0  0
 31 23  1  0     0  0
 32 23  2  0     0  0
 33 12  1  0     0  0
 34 12  1  0     0  0
 35 12  1  0     0  0
 36  2  1  0     0  0
 37 40  2  0     0  0
 38 28  1  0     0  0
 39 31  2  0     0  0
 40 32  1  0     0  0
 41 38  1  0     0  0
 42  8  1  0     0  0
 43 18  1  0     0  0
 44 43  2  0     0  0
 45 44  1  0     0  0
  3  2  1  0     0  0
 37 39  1  0     0  0
 20 11  2  0     0  0
 25 10  1  0     0  0
 45 38  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.88605664769316

><pIC50 value against TTDR00716>
8.88605664769316

$$$$

          11280715162D 1   1.00000     0.00000     0

 44 48  0     1  0            999 V2000
    2.8542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7792   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -4.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0125    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6000   -5.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667   -4.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -6.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1417   -4.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125    0.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9542   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -6.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  9  1  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15 20  1  0     0  0
 16 21  1  0     0  0
 17  2  2  0     0  0
 18  7  2  0     0  0
 19 10  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22 10  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
  4 27  1  1     0  0
 28 11  2  0     0  0
 29 33  1  0     0  0
 30 37  1  0     0  0
 31 26  1  0     0  0
 32 34  1  0     0  0
 33 35  2  0     0  0
 34 30  2  0     0  0
 35 30  1  0     0  0
 36 29  1  0     0  0
 37 25  1  0     0  0
 38 12  1  0     0  0
 39 14  2  0     0  0
 40 24  1  0     0  0
 41 24  1  0     0  0
 42 24  1  0     0  0
 43 36  1  0     0  0
 44 39  1  0     0  0
 15  6  1  0     0  0
 22 23  1  0     0  0
 44 38  2  0     0  0
 26 19  2  0     0  0
 32 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.51570016065321

><pIC50 value against TTDR00716>
5.51570016065321

$$$$

          11280714522D 1   1.00000     0.00000     0

 46 48  0     1  0            999 V2000
    1.8917    0.4708    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7000    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375    1.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -0.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792    0.4250    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4792    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5500   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7875    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -0.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4292    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8417    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  7  2  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9 11  3  0     0  0
 10  2  2  0     0  0
 11 26  1  0     0  0
 12 14  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15 21  1  0     0  0
 16 12  1  0     0  0
 17  3  2  0     0  0
  6 18  1  1     0  0
 19  8  2  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 25  2  0     0  0
 23 24  2  0     0  0
 24 30  1  0     0  0
 25 31  1  0     0  0
 26 33  2  0     0  0
 27 13  1  0     0  0
 28  8  1  0     0  0
 29 18  1  0     0  0
 30 37  1  0     0  0
 31 36  1  0     0  0
 32 34  2  0     0  0
 33 35  1  0     0  0
 34 27  1  0     0  0
 35 27  2  0     0  0
 36 20  1  0     0  0
 37 22  1  0     0  0
 38 20  1  0     0  0
 39 23  1  0     0  0
 40 23  1  0     0  0
 41 22  1  0     0  0
 42 29  2  0     0  0
 43 29  1  0     0  0
 44 43  2  0     0  0
 45 42  1  0     0  0
 46 44  1  0     0  0
  4 10  1  0     0  0
 26 32  1  0     0  0
 46 45  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.30102999566398

><pIC50 value against TTDR00716>
5.30102999566398

$$$$

          11280715212D 1   1.00000     0.00000     0

 49 52  0     1  0            999 V2000
    7.0917   -1.9917    0.0000 N   0  3  0  0  0  0           0  0  0
    2.2417   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -2.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9042   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -5.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7875   -6.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2167   -6.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6417   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -6.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2750   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -7.3125    0.0000 C   0  0  2  0  0  0           0  0  0
    7.4375   -2.6792    0.0000 O   0  5  0  0  0  0           0  0  0
    6.4917   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -4.4250    0.0000 O   0  0  0  0  0  0           0  0  0
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    8.6417   -6.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.2125   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -6.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3667   -7.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -8.1375    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7875   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -8.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -8.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 27  1  0     0  0
  4  9  2  0     0  0
  5  7  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8 23  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11 22  1  0     0  0
 12  8  1  0     0  0
 13 17  1  0     0  0
 14 19  1  0     0  0
 15 10  1  0     0  0
 16  1  1  0     0  0
 17 12  1  0     0  0
 18  1  1  0     0  0
 19 11  1  0     0  0
 20 14  2  0     0  0
 21  1  2  0     0  0
 22 15  1  0     0  0
 23 11  1  0     0  0
 24  5  2  0     0  0
 25  8  2  0     0  0
 26 13  2  0     0  0
 27 33  1  0     0  0
 28 16  2  0     0  0
 29 16  1  0     0  0
 30 20  1  0     0  0
 15 31  1  6     0  0
 32 13  1  0     0  0
 33 36  1  0     0  0
 17 34  1  6     0  0
 35 28  1  0     0  0
 36 29  2  0     0  0
 37 41  1  0     0  0
 38 14  1  0     0  0
 39 38  2  0     0  0
 40 20  1  0     0  0
 41 34  1  0     0  0
 42 39  1  0     0  0
 43 30  1  0     0  0
 44 31  1  0     0  0
 45 37  1  0     0  0
 46 31  1  0     0  0
 47 44  1  0     0  0
 48 40  2  0     0  0
 49 48  1  0     0  0
 33 35  2  0     0  0
  2  4  1  0     0  0
 30 42  2  0     0  0
 49 43  2  0     0  0
M  CHG  2   1   1  18  -1
M  END

><pIC50 value against TTDC00065>
8

><pIC50 value against TTDR00716>
8

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    3.0875   -5.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5375   -4.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7792   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6417   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3000   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4417   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1625    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3250   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8125    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    0.3958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7292    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -7.4500    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  2  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 12  2  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12 24  1  0     0  0
 13  9  2  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  9  1  0     0  0
 17  3  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22  8  2  0     0  0
 23 13  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 13  1  0     0  0
 27 19  1  0     0  0
 28 30  1  0     0  0
 29  5  1  0     0  0
 30 16  2  0     0  0
 31  6  1  0     0  0
 32 28  1  0     0  0
 33 18  1  0     0  0
 34 19  2  0     0  0
 35 37  1  0     0  0
 36 34  1  0     0  0
 37 31  2  0     0  0
  3  5  1  0     0  0
 29 35  2  0     0  0
 12 25  1  0     0  0
 26 27  1  0     0  0
 33 36  2  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.69897000433602

><pIC50 value against TTDR00716>
5.69897000433602

$$$$

          11280715242D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
   -2.6083    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583    0.6208    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5000    1.9458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8875    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9083    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1625   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6958    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5250   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 14  3  0     0  0
  9 13  3  0     0  0
 10  1  2  0     0  0
 11 16  2  0     0  0
 12  5  3  0     0  0
 13 19  1  0     0  0
 14 23  1  0     0  0
 15  4  1  0     0  0
 16 17  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19 24  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 25  1  0     0  0
 24 22  2  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27  2  1  0     0  0
 28 12  1  0     0  0
 29 30  1  0     0  0
 30 32  1  0     0  0
 31 28  1  0     0  0
 32 31  1  0     0  0
  7  3  2  0     0  0
 23 26  2  0     0  0
 18 19  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.76955107862173

><pIC50 value against TTDR00716>
8.76955107862173

$$$$

          11280714592D 1   1.00000     0.00000     0

 39 44  0     1  0            999 V2000
    6.1167   -1.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -3.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4500   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.1667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6417   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2375   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  7  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10 22  1  0     0  0
 11 20  1  0     0  0
 12  9  2  0     0  0
 13  4  1  0     0  0
 14 26  1  0     0  0
 15 16  3  0     0  0
 16 14  1  0     0  0
 17  5  2  0     0  0
 18  1  1  0     0  0
 19  4  1  0     0  0
 20 23  2  0     0  0
 21  2  2  0     0  0
 22 24  2  0     0  0
 23 12  1  0     0  0
 24 19  1  0     0  0
 25 12  1  0     0  0
 26 29  2  0     0  0
 27 25  1  0     0  0
 28 27  2  0     0  0
 29 24  1  0     0  0
 30 18  1  0     0  0
 31  9  1  0     0  0
  8 32  1  1     0  0
 33 31  2  0     0  0
 34 33  1  0     0  0
 35 30  2  0     0  0
 36 30  1  0     0  0
 37 36  2  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
  6 13  2  0     0  0
 39 38  2  0     0  0
 25 34  2  0     0  0
 28 20  1  0     0  0
 11 10  1  0     0  0
 14 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.74472749489669

><pIC50 value against TTDR00716>
7.74472749489669

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    4.6917   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5125   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -3.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2292   -4.3375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -5.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1375   -5.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.0792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -1.9917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6167   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  2  5  1  0     0  0
  6 17  1  0     0  0
  7  6  1  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18  5  1  0     0  0
 19  8  1  0     0  0
 20  7  2  0     0  0
 21 29  1  0     0  0
 22 24  1  0     0  0
 23  9  2  0     0  0
 24 11  2  0     0  0
 25 23  1  0     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 22  1  0     0  0
 29 27  2  0     0  0
 30 32  1  0     0  0
 31 27  1  0     0  0
 32 31  2  0     0  0
 25 12  2  0     0  0
 14  8  1  0     0  0
  6 15  1  0     0  0
 19 22  2  0     0  0
 30 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.05551732784983

><pIC50 value against TTDR00716>
6.05551732784983

$$$$

          11280715332D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    3.9542  -10.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    3.1292  -10.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7792  -10.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167  -11.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7500  -10.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792  -11.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667  -10.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792  -13.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125  -14.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917  -10.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042  -11.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667  -11.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3625  -10.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292  -13.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8000  -12.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167  -14.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917  -12.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167  -13.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167  -10.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917  -11.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -9.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500  -11.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -9.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167  -11.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292  -10.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -9.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -9.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875  -10.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -8.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  2  1  0     0  0
  8 15  1  0     0  0
  9 18  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  8  1  0     0  0
 15  4  1  0     0  0
 16 14  2  0     0  0
 17 11  1  0     0  0
 18  8  2  0     0  0
 19 10  2  0     0  0
 20  3  2  0     0  0
 21  5  1  0     0  0
 22  6  1  0     0  0
 23 10  1  0     0  0
 24 20  1  0     0  0
 25 24  2  0     0  0
 26 19  1  0     0  0
 27 21  2  0     0  0
 28 23  2  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 19 25  1  0     0  0
  6  4  1  0     0  0
 30 26  2  0     0  0
 29 22  2  0     0  0
  9 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.31875876262441

><pIC50 value against TTDR00716>
6.31875876262441

$$$$

          11280715122D 1   1.00000     0.00000     0

 42 47  0     1  0            999 V2000
    5.1167   -1.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7042   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -5.6792    0.0000 N   0  3  0  0  0  0           0  0  0
    4.2250   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9875   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -3.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3875   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -2.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5792   -6.2500    0.0000 O   0  5  0  0  0  0           0  0  0
    6.6042   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7250   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -4.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3750   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -2.8500    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.7042   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -4.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5500   -1.7875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1375   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -0.7250    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.5375   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6 14  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9 28  1  0     0  0
 10  2  2  0     0  0
 11 23  1  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14  5  2  0     0  0
 15  8  2  0     0  0
  1 16  1  1     0  0
 17  6  1  0     0  0
 18 10  1  0     0  0
 19 18  2  0     0  0
 20 12  1  0     0  0
 21  3  2  0     0  0
 22 10  1  0     0  0
 23 32  1  0     0  0
 24 31  1  0     0  0
 25 13  2  0     0  0
 26 12  2  0     0  0
 27 39  1  0     0  0
 28 40  1  0     0  0
 29 13  1  0     0  0
 30  7  1  0     0  0
 31 16  1  0     0  0
 32 16  1  0     0  0
 33  8  1  0     0  0
 34 25  1  0     0  0
 35 42  1  0     0  0
 36 20  1  0     0  0
 37 19  1  0     0  0
 38  5  1  0     0  0
 39 36  1  0     0  0
 40 36  1  0     0  0
 41 34  1  0     0  0
 42 38  2  0     0  0
 24 11  1  0     0  0
 29 22  1  0     0  0
 34 30  2  0     0  0
 19 15  1  0     0  0
 27  9  1  0     0  0
 35  6  2  0     0  0
M  CHG  2   6   1  17  -1
M  END

><pIC50 value against TTDC00065>
8.67778070526608

><pIC50 value against TTDR00716>
8.67778070526608

$$$$

          11280715272D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    2.9792   -4.6250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -5.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9792   -3.8750    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6792   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0042   -6.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6792   -1.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3917   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -3.5042    0.0000 F   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7 10  2  0     0  0
  4  8  1  1     0  0
  1  9  1  1     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13 15  2  0     0  0
 14 18  1  0     0  0
 15  6  1  0     0  0
 16 21  2  0     0  0
 17  5  1  0     0  0
 18 25  2  0     0  0
 19 12  2  0     0  0
 20  8  1  0     0  0
 21 20  1  0     0  0
 22 11  1  0     0  0
 23 14  1  0     0  0
 24 17  2  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
  2  5  2  0     0  0
  7 13  1  0     0  0
 19 24  1  0     0  0
 14 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.15490195998574

><pIC50 value against TTDR00716>
6.15490195998574

$$$$

          11280715182D 1   1.00000     0.00000     0

 44 46  0     1  0            999 V2000
    2.3625   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -0.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8792   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2875   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4083   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.8542    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.8833   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -1.7542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3667   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2375   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2750   -0.8417    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.3583   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -1.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4292   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -3.2542    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.3583   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  9  3  0     0  0
  6 11  1  0     0  0
  7 12  1  0     0  0
  8 14  1  0     0  0
  9 20  1  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  2  1  0     0  0
 13  7  2  0     0  0
 14  2  1  0     0  0
 15  1  1  0     0  0
 16  1  2  0     0  0
 17  6  2  0     0  0
 18 10  2  0     0  0
 19 29  1  0     0  0
 20 28  1  0     0  0
 21 13  1  0     0  0
  8 22  1  6     0  0
 23  6  1  0     0  0
 11 24  1  6     0  0
 25 34  1  0     0  0
 26 36  1  0     0  0
 27 30  1  0     0  0
 28 31  2  0     0  0
 29 10  1  0     0  0
 30 25  2  0     0  0
 31 25  1  0     0  0
 32  7  1  0     0  0
 33 32  2  0     0  0
 34 19  1  0     0  0
 35 13  1  0     0  0
 36 24  1  0     0  0
 37 33  1  0     0  0
 38 21  1  0     0  0
 39 22  1  0     0  0
 40 26  1  0     0  0
 41 22  1  0     0  0
 42 39  1  0     0  0
 43 35  2  0     0  0
 44 43  1  0     0  0
 21 37  2  0     0  0
 44 38  2  0     0  0
 27 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.26760624017703

><pIC50 value against TTDR00716>
8.26760624017703

$$$$

  SciTegic01161211223D

 33 36  0  0  0  0            999 V2000
   11.3636   -6.8655    0.0000 N   0  0
   11.6251   -7.6465    0.0000 C   0  0
   12.4501   -7.6413    0.0000 C   0  0
   12.7001   -6.8550    0.0000 C   0  0  2  0  0  0
   12.0295   -6.3744    0.0000 C   0  0
   12.0239   -5.5495    0.0000 O   0  0
   13.4831   -6.5950    0.0000 N   0  0
   14.0997   -7.1431    0.0000 C   0  0
   14.8827   -6.8831    0.0000 C   0  0
   15.5502   -7.3665    0.0000 N   0  0
   16.2145   -6.8773    0.0000 C   0  0
   15.9545   -6.0943    0.0000 N   0  0
   15.1296   -6.0998    0.0000 C   0  0
   15.5535   -8.1915    0.0000 C   0  0
   16.2696   -8.6012    0.0000 C   0  0
   16.2691   -9.4272    0.0000 C   0  0
   16.9844   -9.8367    0.0000 C   0  0
   17.6982   -9.4213    0.0000 C   0  0
   17.6922   -8.5921    0.0000 C   0  0
   16.9764   -8.1863    0.0000 C   0  0
   18.4114   -9.8323    0.0000 C   0  0
   19.1281  -10.2410    0.0000 N   0  0
    8.5111   -6.8708    0.0000 C   0  0
    8.5099   -7.6982    0.0000 C   0  0
    9.2247   -8.1110    0.0000 C   0  0
    9.9412   -7.6977    0.0000 C   0  0
    9.9383   -6.8672    0.0000 C   0  0
    9.2229   -6.4580    0.0000 C   0  0
   10.6512   -6.4520    0.0000 C   0  0
   13.6494   -5.7870    0.0000 C   0  0
   14.4324   -5.5270    0.0000 C   0  0
   14.5987   -4.7190    0.0000 C   0  0
   15.3817   -4.4590    0.0000 C   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
  4  5  1  0
  5  1  1  0
 21 22  3  0
 18 21  1  0
  5  6  2  0
 23 24  2  0
 10 11  1  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 13  9  2  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 27 29  1  0
 29  1  1  0
 10 14  1  0
  7 30  1  0
  4  7  1  1
 30 31  1  0
 14 15  1  0
 31 32  1  0
  2  3  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00065>
7.3767507096021

><pIC50 value against TTDR00716>
7.3767507096021

$$$$

          11280714492D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    5.7667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -3.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8875   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 11  2  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16  4  2  0     0  0
 17 14  1  0     0  0
 18 13  2  0     0  0
 19 17  1  0     0  0
 20 21  2  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
 18 16  1  0     0  0
 17 22  2  0     0  0
 10  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.74472749489669

><pIC50 value against TTDR00716>
6.74472749489669

$$$$

          11280715332D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    7.6417   -8.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4500   -8.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -9.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7000   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917  -10.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750  -11.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2625   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167  -11.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7917   -8.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542  -11.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417  -11.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -9.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -9.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -9.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -8.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7542   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792  -13.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542  -12.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5625   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1167   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  2  1  0     0  0
  5 14  1  0     0  0
  6 12  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9  7  2  0     0  0
 10  1  1  0     0  0
 11  8  2  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  3  1  0     0  0
 15  1  1  0     0  0
 16 15  1  0     0  0
 17  2  2  0     0  0
 18 13  1  0     0  0
 19  4  1  0     0  0
 20 21  1  0     0  0
 21 11  1  0     0  0
 22  7  1  0     0  0
 23  9  1  0     0  0
 24 13  1  0     0  0
 25 19  2  0     0  0
 26 25  1  0     0  0
 27 18  1  0     0  0
 28 22  2  0     0  0
 29 24  2  0     0  0
 30 28  1  0     0  0
 31 29  1  0     0  0
  9  3  1  0     0  0
 30 23  2  0     0  0
 18 26  2  0     0  0
 31 27  2  0     0  0
 11  6  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.07572071393812

><pIC50 value against TTDR00716>
6.07572071393812

$$$$

          11280715502D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    8.2108    1.4325    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3978    0.6254    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1888    0.3878    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8093    1.9938    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7922    0.9558    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6002    1.7576    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1104    2.4176    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5535    0.6025    0.0000 C   0  0  3  0  0  0           0  0  0
   10.9379    2.4318    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4612    1.7865    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2896    0.9768    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9079    0.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6939    0.6821    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8648    1.4976    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2445    2.0457    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5535   -0.2207    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8496   -0.6377    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8561   -1.4591    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5798   -1.8610    0.0000 N   0  0  3  0  0  0           0  0  0
   11.2886   -1.4372    0.0000 C   0  0  3  0  0  0           0  0  0
   11.2764   -0.6163    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5798   -2.6842    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2955   -3.0989    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4244    1.6694    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.6453    1.7585    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.9989   -1.8489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9989   -2.6700    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7188   -1.4341    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4304   -1.8442    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1422   -1.4317    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8490   -1.8471    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5633   -1.4377    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5655   -0.6131    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8483   -0.2004    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1384   -0.6134    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8665   -3.0952    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1539   -2.6831    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1545   -1.8599    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4406   -3.0941    0.0000 C   0  0  0  0  0  0           0  0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 22 36  1  0     0  0
 19 20  1  0     0  0
 36 37  1  0     0  0
 20 21  1  0     0  0
 37 38  1  0     0  0
  4  1  1  0     0  0
 37 39  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.32790214206428

><pIC50 value against TTDR00716>
7.32790214206428

$$$$

          11280715282D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    6.0792   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -2.1750    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3792   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -0.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0792    0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5250   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2417   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1042   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3792    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3792    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1042    1.9708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1500   -3.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.9542    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 13  2  0     0  0
  4  7  1  0     0  0
  5  4  1  0     0  0
  6  2  2  0     0  0
  7 16  2  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  2  1  0     0  0
 15  9  1  0     0  0
 16 18  1  0     0  0
 17  8  1  0     0  0
 18 10  2  0     0  0
 19  5  2  0     0  0
 20 14  2  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23  8  1  0     0  0
 24 20  1  0     0  0
 25  4  1  0     0  0
 26 29  2  0     0  0
 27  9  1  0     0  0
 28 21  2  0     0  0
 29 22  1  0     0  0
 30 24  1  0     0  0
 31 26  1  0     0  0
 32 14  1  0     0  0
 33 32  2  0     0  0
 34 33  1  0     0  0
 12 15  2  0     0  0
 28 26  1  0     0  0
  7  3  1  0     0  0
  6  5  1  0     0  0
 34 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.22184874961636

><pIC50 value against TTDR00716>
8.22184874961636

$$$$

          11280715362D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    3.3042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0250   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    2.0375    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2583   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    2.4333    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  2  1  0     0  0
  5  1  1  0     0  0
  6 11  2  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  2  2  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17 23  2  0     0  0
 18 12  2  0     0  0
 19 18  1  0     0  0
 20  7  1  0     0  0
  9 21  1  1     0  0
 22 14  1  0     0  0
 23  8  1  0     0  0
 24 28  1  0     0  0
 25 14  1  0     0  0
 26  5  2  0     0  0
 27 17  1  0     0  0
 28 21  1  0     0  0
 29 15  1  0     0  0
 30 15  2  0     0  0
 31 24  1  0     0  0
 32 25  1  0     0  0
 33 26  1  0     0  0
 34 33  2  0     0  0
 10 19  2  0     0  0
 30 34  1  0     0  0
 27 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.53760200210104

><pIC50 value against TTDR00716>
8.53760200210104

$$$$

          11280715242D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -2.6083    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    0.5708    0.0000 N   0  3  0  0  0  0           0  0  0
   -3.3583    0.6208    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5000    1.9458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8875    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9750   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9083    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6792    2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6958    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375    0.1583    0.0000 O   0  5  0  0  0  0           0  0  0
    3.8167    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1750    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5250   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5 13  1  0     0  0
  6  1  1  0     0  0
  7  4  3  0     0  0
  8 20  2  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11 15  3  0     0  0
 12 16  3  0     0  0
 13  1  2  0     0  0
 14 26  2  0     0  0
 15 24  1  0     0  0
 16 30  1  0     0  0
 17  2  1  0     0  0
 18  2  2  0     0  0
 19  6  1  0     0  0
 20 21  1  0     0  0
 21  9  1  0     0  0
 22  8  1  0     0  0
 23  7  1  0     0  0
 24 33  1  0     0  0
 25 31  2  0     0  0
 26 32  1  0     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 20  1  0     0  0
 30 34  1  0     0  0
 31 23  1  0     0  0
 32 23  2  0     0  0
 33 29  2  0     0  0
 34 28  2  0     0  0
 35 27  1  0     0  0
 36  3  1  0     0  0
 10  5  2  0     0  0
 30 35  2  0     0  0
 22 24  2  0     0  0
 14 25  1  0     0  0
M  CHG  2   2   1  17  -1
M  END

><pIC50 value against TTDC00065>
9.25963731050576

><pIC50 value against TTDR00716>
9.25963731050576

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.0875   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -5.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9875   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -3.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5875   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1875   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -5.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -0.5000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4917   -0.6542    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.0042   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8750   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  4  1  0     0  0
 14 18  1  0     0  0
 15 19  1  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22  3  2  0     0  0
 23  6  2  0     0  0
 24 17  2  0     0  0
 25 26  1  0     0  0
 26 13  2  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 29 32  1  0     0  0
 30 33  1  0     0  0
 31 22  1  0     0  0
 32 34  1  0     0  0
 33 31  1  0     0  0
 34 30  1  0     0  0
 14  7  1  0     0  0
 20 21  1  0     0  0
 16 25  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.07572071393812

><pIC50 value against TTDR00716>
7.07572071393812

$$$$

          11280714592D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    4.4667   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -0.3625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 15  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 19  1  0     0  0
  9 16  1  0     0  0
 10  6  2  0     0  0
 11  2  1  0     0  0
 12  7  2  0     0  0
 13 14  3  0     0  0
 14 12  1  0     0  0
 15  4  2  0     0  0
 16  3  1  0     0  0
 17  9  1  0     0  0
 18  2  1  0     0  0
 19 21  2  0     0  0
 20  7  1  0     0  0
 21 10  1  0     0  0
 22  3  2  0     0  0
 23 20  2  0     0  0
 24 10  1  0     0  0
 25 12  1  0     0  0
 26 24  1  0     0  0
 27 26  2  0     0  0
 28 23  1  0     0  0
 29  6  1  0     0  0
 30 29  2  0     0  0
 31 30  1  0     0  0
 16 32  1  1     0  0
 24 31  2  0     0  0
 19 27  1  0     0  0
  5 11  2  0     0  0
 23 18  1  0     0  0
 28 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.88605664769316

><pIC50 value against TTDR00716>
8.88605664769316

$$$$

          11280715512D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -4.1272  -18.5927    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8230  -17.3569    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6288  -17.1793    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0467  -17.8908    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4991  -18.5081    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7431  -18.1781    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0164  -17.5301    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8388  -16.5323    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8712  -14.8855    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5802  -15.3158    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5617  -16.1386    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1486  -15.2855    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1345  -16.1080    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5838  -16.5051    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2882  -16.0811    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2700  -15.2555    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5514  -14.8621    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8770  -17.8881    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9587  -16.4232    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6767  -19.3140    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2945  -18.6059    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4477  -19.3596    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3340  -20.3780    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5705  -20.6994    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0195  -20.0600    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2581  -19.5488    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  2  7  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
  2  8  1  0     0  0
 15 16  1  0     0  0
  8 13  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 22  1  0     0  0
 22 26  2  0     0  0
 26 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.39794000867204

><pIC50 value against TTDR00716>
7.39794000867204

$$$$

          11280715132D 1   1.00000     0.00000     0

 32 32  0     1  0            999 V2000
    2.6000   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -3.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3167   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0500   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -3.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    8.3292   -3.7542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1875   -3.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0292   -3.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8875   -4.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0542   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2042   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7542   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -4.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -2.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    9.0250   -5.8292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8917   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0292   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 14  1  0     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
  8 13  1  1     0  0
 14 15  1  0     0  0
 15  9  1  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
  9 18  1  6     0  0
  7 19  1  6     0  0
 20 22  1  0     0  0
 21 24  1  0     0  0
  6 22  1  1     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 21  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.72124639904717

><pIC50 value against TTDR00716>
5.72124639904717

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    3.1542   -2.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2667   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6375   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7000   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0625   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  7  9  3  0     0  0
  8  4  2  0     0  0
  9 19  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13 16  1  0     0  0
 14  3  2  0     0  0
 15  3  1  0     0  0
 18 16  1  1     0  0
 17 12  1  0     0  0
 18 10  1  0     0  0
 19 22  2  0     0  0
 20 11  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 20  1  0     0  0
 24 20  2  0     0  0
 25 15  2  0     0  0
 26 15  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 18 17  1  0     0  0
 29 28  2  0     0  0
  5  6  2  0     0  0
 21 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.95860731484177

><pIC50 value against TTDR00716>
6.95860731484177

$$$$

          11280715162D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    4.5417   -0.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.0583    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0792    0.2708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1625   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    0.0583    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4750    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  2  1  0     0  0
  4  6  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  3  0     0  0
  8 17  1  0     0  0
  9  5  2  0     0  0
 10 18  1  1     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17 23  1  0     0  0
 18 21  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 20  1  0     0  0
 27 26  2  0     0  0
 28 26  1  0     0  0
 29 28  2  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
  9  4  1  0     0  0
 17 22  2  0     0  0
  3 13  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.61978875828839

><pIC50 value against TTDR00716>
6.61978875828839

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    7.9042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -2.2375    0.0000 C   0  0  2  0  0  0           0  0  0
   10.0417   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0417   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7542   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2042   -2.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -0.4042    0.0000 S   0  0  0  0  0  0           0  0  0
    9.3292   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1250   -3.2750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  4  2  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10  6  2  0     0  0
 11  4  1  0     0  0
 12 22  1  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15 14  2  0     0  0
 16 21  1  0     0  0
 17 16  1  0     0  0
 18 23  1  0     0  0
  5 19  1  6     0  0
 20 19  1  0     0  0
 21 12  1  0     0  0
 22 14  1  0     0  0
 16 23  1  1     0  0
 24 11  2  0     0  0
 25 11  1  0     0  0
 26 20  1  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 28  1  0     0  0
  7 15  1  0     0  0
 27 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.30102999566398

><pIC50 value against TTDR00716>
9.30102999566398

$$$$

          11280714582D 1   1.00000     0.00000     0

 33 33  0     1  0            999 V2000
    3.9042   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -4.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -3.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7625   -4.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3292   -4.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1917   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -4.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    7.4750   -3.8125    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0417   -2.9792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9042   -5.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3292   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0417   -5.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -2.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9042   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4750   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.9792    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9167   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -1.7417    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3292   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13  1  2  0     0  0
 14  3  2  0     0  0
  8 15  1  6     0  0
 16  9  2  0     0  0
 10 17  1  1     0  0
  6 18  1  1     0  0
 19  9  1  0     0  0
 11 20  1  1     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 25  1  0     0  0
 24 10  1  0     0  0
 25 20  1  0     0  0
 26 23  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 29 22  1  0     0  0
 30 22  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 31  2  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.76955107862173

><pIC50 value against TTDR00716>
7.76955107862173

$$$$

          11280714452D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    5.5625   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375   -2.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3792   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -3.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6750    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7375   -4.3375    0.0000 O   0  5  0  0  0  0           0  0  0
    7.8792   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -0.6875    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2500    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3583    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -4.7625    0.0000 S   0  0  0  0  0  0           0  0  0
    8.5417   -4.9917    0.0000 Li  0  3  0  0  0  0           0  0  0
    2.9042    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10 32  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 15  1  0     0  0
 23 22  2  0     0  0
 24 28  2  0     0  0
 11 25  1  6     0  0
 26 24  1  0     0  0
 27 34  1  0     0  0
 28 21  1  0     0  0
 29 20  2  0     0  0
 30 35  1  0     0  0
 32 27  1  0     0  0
 33  7  2  0     0  0
 34 22  1  0     0  0
 35 25  1  0     0  0
 36 19  1  0     0  0
 37 19  2  0     0  0
 38 26  1  0     0  0
 39 30  1  0     0  0
 40 33  1  0     0  0
 41 40  2  0     0  0
 13 23  1  0     0  0
 41 37  1  0     0  0
  4  8  2  0     0  0
 29 24  1  0     0  0
M  CHG  2  17  -1  31   1
M  END

><pIC50 value against TTDC00065>
8.20760831050175

><pIC50 value against TTDR00716>
8.20760831050175

$$$$

          11280714492D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    5.7500   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0417   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -6.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -5.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5 10  2  0     0  0
  6 16  1  0     0  0
  7  1  1  0     0  0
  8  9  3  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12 13  2  0     0  0
 13  6  1  0     0  0
 14  2  1  0     0  0
 15 11  1  0     0  0
 16 15  1  0     0  0
 17  7  2  0     0  0
 18  2  1  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21  3  1  0     0  0
 22 21  2  0     0  0
 23 22  1  0     0  0
 24 18  1  0     0  0
 25 20  1  0     0  0
 19 17  1  0     0  0
 23 14  2  0     0  0
 12  5  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715292D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    3.1667    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5125   -2.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7000   -2.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7000   -0.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7542   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    1.5875    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3792    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250    2.9458    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  2  1  0     0  0
  5  1  1  0     0  0
  6  9  1  0     0  0
  7  8  1  0     0  0
  8 22  1  0     0  0
  9 23  1  0     0  0
 10 14  1  0     0  0
 11 27  1  0     0  0
 12 19  1  0     0  0
 13 20  1  0     0  0
 14  4  1  0     0  0
 15  7  2  0     0  0
 16  6  2  0     0  0
 17  3  1  0     0  0
 18  1  1  0     0  0
 19  9  2  0     0  0
 20  8  2  0     0  0
 21  2  2  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24 18  2  0     0  0
 25  5  1  0     0  0
 26 10  2  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 10  1  0     0  0
 14 30  1  1     0  0
 31 33  1  0     0  0
 32  5  2  0     0  0
 33 30  1  0     0  0
 34 25  1  0     0  0
 35 25  2  0     0  0
 36 31  1  0     0  0
 37 32  1  0     0  0
 38 37  2  0     0  0
 28 17  2  0     0  0
 38 35  1  0     0  0
 16 12  1  0     0  0
 15 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.22914798835786

><pIC50 value against TTDR00716>
8.22914798835786

$$$$

          11280714592D 1   1.00000     0.00000     0

 37 42  0     1  0            999 V2000
   -3.3458   -1.0500    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4125   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3458   -0.4500    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.8583   -0.1500    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.8583   -1.3542    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.8125   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7625   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7625   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1625   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8625    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8125    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8333   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9083   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9083   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6125   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4208   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4208   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3500    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    0.1500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
  1 12  1  1     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
  5 15  1  6     0  0
 16  4  1  0     0  0
 17  6  2  0     0  0
 18  8  2  0     0  0
 19 13  1  0     0  0
 20 12  2  0     0  0
 21 12  1  0     0  0
 22  7  2  0     0  0
 23 10  2  0     0  0
 24 19  1  0     0  0
 25 13  2  0     0  0
 26 16  2  0     0  0
 27 16  1  0     0  0
 28 19  2  0     0  0
 29 24  1  0     0  0
 30 31  2  0     0  0
 31 23  1  0     0  0
 32 25  1  0     0  0
 33 32  2  0     0  0
 34 27  2  0     0  0
 35 26  1  0     0  0
 36 34  1  0     0  0
  3 37  1  1     0  0
 11  2  1  0     0  0
  4 14  1  6     0  0
  7  4  1  0     0  0
 22 30  1  0     0  0
 36 35  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.60205999132796

><pIC50 value against TTDR00716>
7.60205999132796

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.6542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -1.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8750   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -1.7000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -4.7125    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 10  3  0     0  0
 10 14  1  0     0  0
 11  7  1  0     0  0
 12  2  1  0     0  0
 13  4  2  0     0  0
 14  7  1  0     0  0
 15 17  2  0     0  0
 16 11  1  0     0  0
 17 16  1  0     0  0
 18  6  2  0     0  0
 19  8  2  0     0  0
 20 25  2  0     0  0
 21 12  1  0     0  0
 22 12  2  0     0  0
 23 16  2  0     0  0
 24 14  1  0     0  0
 25 23  1  0     0  0
 26 18  1  0     0  0
 27 26  2  0     0  0
 28 22  1  0     0  0
 29 21  2  0     0  0
 30 28  2  0     0  0
  8  3  1  0     0  0
 19 27  1  0     0  0
 30 29  1  0     0  0
 15 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.42021640338319

><pIC50 value against TTDR00716>
6.42021640338319

$$$$

          11280715032D 1   1.00000     0.00000     0

 36 35  0     0  0            999 V2000
   17.4292   -5.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8917   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1417   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   17.8417   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -6.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0125   -5.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4625   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7167   -4.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -6.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500   -5.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0042   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -7.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2917   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4417   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1542   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8667   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5792   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3 18  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  1  1  0     0  0
 13  7  2  0     0  0
 14  1  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  7  1  0     0  0
 18 23  1  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 17  1  0     0  0
 23 30  1  0     0  0
 24 19  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 24  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.97469413473523

><pIC50 value against TTDR00716>
7.97469413473523

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -2.2333    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083    2.5958    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.8333    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583    0.8083    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2875    2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7583    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875    2.0000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9333    3.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958    3.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1833    0.9083    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3333    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -0.1167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7458    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125    3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    3.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    3.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    0.2583    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2208    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583    3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    3.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083    3.2833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.5208    3.5208    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.3292    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 17  1  0     0  0
  8  3  2  0     0  0
  9  6  2  0     0  0
 10  1  1  0     0  0
 11 27  1  0     0  0
 12  6  1  0     0  0
 13  1  2  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  9  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  5  2  0     0  0
 23 10  1  0     0  0
 24 23  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 28 19  2  0     0  0
 29 30  1  0     0  0
 30 12  2  0     0  0
 31 29  1  0     0  0
 32 28  1  0     0  0
 33 11  1  0     0  0
  7 16  1  0     0  0
 26 11  1  0     0  0
 20 21  1  0     0  0
 18 29  2  0     0  0
 28 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.38721614328026

><pIC50 value against TTDR00716>
7.38721614328026

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    3.4292   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9167   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -2.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -2.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8292   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -2.4667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.2292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 12  3  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  4  2  0     0  0
 12 20  1  0     0  0
  9 13  1  1     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16 13  1  0     0  0
 17  2  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 27  2  0     0  0
 21 15  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 24 18  1  0     0  0
 25 22  1  0     0  0
 26 28  2  0     0  0
 27 29  1  0     0  0
 28 21  1  0     0  0
 29 21  2  0     0  0
  9 14  1  0     0  0
 24 22  2  0     0  0
  5  7  2  0     0  0
 20 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.67778070526608

><pIC50 value against TTDR00716>
7.67778070526608

$$$$

          11280714452D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    5.9000   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7167   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -3.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0042    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0750   -4.8000    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.0125   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2000   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -0.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7250   -1.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1292   -5.2250    0.0000 S   0  0  0  0  0  0           0  0  0
    9.6667   -5.5250    0.0000 Li  0  3  0  0  0  0           0  0  0
    3.2417    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10 32  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  9  1  0     0  0
 18 23  2  0     0  0
 19  9  2  0     0  0
 20  7  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 15  1  0     0  0
 26 25  2  0     0  0
 11 27  1  6     0  0
 28 34  1  0     0  0
 29 18  1  0     0  0
 30 35  1  0     0  0
 32 28  1  0     0  0
 33  7  2  0     0  0
 34 25  1  0     0  0
 35 27  1  0     0  0
 36 20  1  0     0  0
 37 20  2  0     0  0
 38 30  1  0     0  0
 39 29  1  0     0  0
 40 29  1  0     0  0
 41 33  1  0     0  0
 42 41  2  0     0  0
 13 26  1  0     0  0
 42 37  1  0     0  0
  4  8  2  0     0  0
 24 18  1  0     0  0
M  CHG  2  17  -1  31   1
M  END

><pIC50 value against TTDC00065>
9.10790539730952

><pIC50 value against TTDR00716>
9.10790539730952

$$$$

          11280715142D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    6.5292   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2417   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.2875    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9542   -2.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8167   -2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5292   -3.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417   -3.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3792   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.0500    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2292   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -4.7625    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5292   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12 22  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
  6 15  1  6     0  0
 16 19  1  0     0  0
 17 11  1  0     0  0
 18 20  1  0     0  0
  5 19  1  1     0  0
 20 15  1  0     0  0
 21  7  1  0     0  0
 22 26  1  0     0  0
 23 18  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 21  1  0     0  0
 27 25  2  0     0  0
 28 24  1  0     0  0
 29 27  1  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.79588001734407

><pIC50 value against TTDR00716>
7.79588001734407

$$$$

          11280714592D 1   1.00000     0.00000     0

 40 45  0     1  0            999 V2000
    0.2750   -1.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2750   -1.1417    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2375   -0.8417    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2375   -2.0500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2042   -1.4417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7625   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7042   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.9625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2500   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3125   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -3.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2833   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.5417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  1  9  1  1     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
  4 13  1  6     0  0
 14 10  1  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17  3  1  0     0  0
 18 23  1  0     0  0
 19 10  2  0     0  0
 20  9  2  0     0  0
 21 16  1  0     0  0
 22 18  2  0     0  0
 23 15  1  0     0  0
 24  6  2  0     0  0
 25 18  1  0     0  0
 26  8  2  0     0  0
 27 21  1  0     0  0
 28 16  2  0     0  0
 29 17  1  0     0  0
 30 17  2  0     0  0
 31 21  2  0     0  0
 32 27  1  0     0  0
 33 34  2  0     0  0
 34 26  1  0     0  0
 35 28  1  0     0  0
 36 35  2  0     0  0
 37 30  1  0     0  0
 38 29  2  0     0  0
 39 37  2  0     0  0
  2 40  1  1     0  0
 11  5  1  0     0  0
  3 12  1  6     0  0
  3  6  1  0     0  0
 33 24  1  0     0  0
 39 38  1  0     0  0
 36 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.13194363817696

><pIC50 value against TTDR00716>
6.13194363817696

$$$$

          11280715512D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
   -3.1292    0.8458    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.1333    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8415    0.4297    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8499    2.0797    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.4126    0.4369    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4085   -0.3880    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7002    0.8531    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9837    0.4442    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2713    0.8603    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9795   -0.3808    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6919   -0.7969    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2630   -0.7897    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4452    0.4514    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2755    1.6853    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1952    0.7945    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3415   -0.5323    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5318   -0.3641    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0157   -0.9778    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2412   -1.7633    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0508   -1.9315    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6037   -1.3142    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3605    1.6027    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1432    1.8637    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7432    2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7605    1.3164    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5431    1.5773    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1604    1.0300    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7085    2.3856    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5952    0.5081    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125    0.2471    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -0.0392    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0472   -0.8475    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6645   -1.3948    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  1  5  1  0     0  0
  8 10  1  6     0  0
  1  3  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 15 22  1  1     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
 10 12  1  0     0  0
 22 24  2  0     0  0
  1  2  1  1     0  0
 23 25  1  0     0  0
  9 13  1  0     0  0
 25 26  1  0     0  0
  5  7  1  0     0  0
 26 27  1  0     0  0
  9 14  2  0     0  0
 26 28  2  0     0  0
 13 17  1  0     0  0
 25 29  1  6     0  0
  2  4  1  0     0  0
 16 30  1  0     0  0
 29 31  1  0     0  0
 30 15  1  0     0  0
 31 32  1  0     0  0
 15 13  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6

><pIC50 value against TTDR00716>
6

$$$$

  SciTegic12011116202D

 28 27  0  0  1  0            999 V2000
    4.4167   -5.1667    0.0000 C   0  0
    4.9292   -4.8667    0.0000 N   0  0
    3.3792   -5.1750    0.0000 N   0  0
    5.9667   -4.8667    0.0000 C   0  0
    3.9000   -4.8750    0.0000 C   0  0  1  0  0  0
    2.8667   -4.8792    0.0000 C   0  0
    5.4500   -5.1667    0.0000 C   0  0  2  0  0  0
    1.8292   -4.8792    0.0000 N   0  0
    2.3500   -5.1792    0.0000 C   0  0  1  0  0  0
    4.4167   -5.7667    0.0000 O   0  0
    5.9625   -4.2667    0.0000 O   0  0
    1.3167   -5.1792    0.0000 C   0  0
    0.8000   -4.8875    0.0000 C   0  0  1  0  0  0
    6.4792   -5.1625    0.0000 O   0  0
    2.3500   -5.7792    0.0000 C   0  0  1  0  0  0
    5.4500   -5.7667    0.0000 C   0  0
    0.2792   -5.1875    0.0000 N   0  0
    0.2667   -3.9875    0.0000 S   0  0
    3.3792   -5.7750    0.0000 C   0  0
    5.9667   -6.6625    0.0000 O   0  0
    0.7917   -4.2875    0.0000 C   0  0
    3.8917   -4.2750    0.0000 C   0  0
    5.9667   -6.0625    0.0000 C   0  0
    2.8667   -6.0750    0.0000 C   0  0
    1.8292   -6.0792    0.0000 C   0  0
    3.3667   -3.9750    0.0000 C   0  0
    2.8667   -6.6750    0.0000 C   0  0
    3.3667   -3.3750    0.0000 C   0  0
  2  1  1  0
  3  5  1  0
  4  7  1  0
  5  1  1  0
  6  3  1  0
  7  2  1  0
  8  9  1  0
  9  6  1  0
 10  1  2  0
 11  4  2  0
 12  8  1  0
 13 12  1  0
 14  4  1  0
  9 15  1  6
  7 16  1  6
 17 13  1  0
 18 21  1  0
 19  3  1  0
 20 23  1  0
 13 21  1  1
  5 22  1  1
 23 16  1  0
 24 15  1  0
 15 25  1  1
 26 22  1  0
 27 24  1  0
 28 26  1  0
M  END

><pIC50 value against TTDC00065>
7.67778070526608

><pIC50 value against TTDR00716>
7.67778070526608

$$$$

  SciTegic01161211252D

 28 27  0  0  0  0            999 V2000
    9.9667   -3.2167    0.0000 P   0  0
    8.5417   -3.2167    0.0000 P   0  0
    9.2542   -3.6292    0.0000 O   0  0
   10.9417   -3.1792    0.0000 O   0  0
   10.0125   -4.1792    0.0000 O   0  0
    8.5125   -4.0875    0.0000 O   0  0
    9.9667   -2.3917    0.0000 O   0  0
    8.5417   -2.3917    0.0000 O   0  0
    5.6792   -3.2167    0.0000 C   0  0
    7.8250   -3.6292    0.0000 O   0  0
    2.8250   -3.2167    0.0000 C   0  0
   -0.0333   -3.2167    0.0000 C   0  0
    6.3917   -3.6292    0.0000 C   0  0
    0.6792   -3.6292    0.0000 C   0  0
    3.5375   -3.6292    0.0000 C   0  0
    5.1417   -2.2917    0.0000 C   0  0
    5.6792   -2.6042    0.0000 C   0  0
    7.1125   -3.2167    0.0000 C   0  0
    1.3917   -3.2167    0.0000 C   0  0
    4.2542   -3.2167    0.0000 C   0  0
    4.9667   -3.6292    0.0000 C   0  0
    2.1042   -3.6292    0.0000 C   0  0
   -0.0333   -2.3917    0.0000 C   0  0
   -0.7458   -3.6292    0.0000 C   0  0
    2.8250   -2.3917    0.0000 C   0  0
    5.1417   -1.6792    0.0000 C   0  0
    4.6167   -2.6042    0.0000 C   0  0
    5.5792   -1.8667    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  1  2  0
  8  2  2  0
  9 13  2  0
 10  2  1  0
 11 15  2  0
 12 14  2  0
 13 18  1  0
 14 19  1  0
 15 20  1  0
 16 17  1  0
 17  9  1  0
 18 10  1  0
 19 22  1  0
 20 21  1  0
 21  9  1  0
 22 11  1  0
 23 12  1  0
 24 12  1  0
 25 11  1  0
 26 16  1  0
 27 16  1  0
 28 16  1  0
M  END

><pIC50 value against TTDC00065>
5.18045606445813

><pIC50 value against TTDR00716>
5.18045606445813

$$$$

          11280714452D 1   1.00000     0.00000     0

 43 45  0     1  0            999 V2000
    3.7000   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333   -0.7417    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3250    0.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -3.5667    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1875    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8750   -4.3917    0.0000 O   0  5  0  0  0  0           0  0  0
    6.0167   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7375   -0.4417    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.0625   -1.5917    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.5833   -1.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5417   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -4.8167    0.0000 S   0  0  0  0  0  0           0  0  0
    6.9792   -4.9917    0.0000 Li  0  3  0  0  0  0           0  0  0
    1.0417    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 14  1  0     0  0
  6 11  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 13  1  0     0  0
 10 12  1  0     0  0
 11 35  1  0     0  0
 12  7  1  0     0  0
 13 11  2  0     0  0
 14 23  1  0     0  0
 15  3  2  0     0  0
 16  4  1  0     0  0
 17  1  2  0     0  0
 18  2  2  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21  8  1  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28  5  1  0     0  0
 29 17  1  0     0  0
 30 29  2  0     0  0
 12 31  1  6     0  0
 32 37  1  0     0  0
 33 38  1  0     0  0
 35 32  1  0     0  0
 36  8  2  0     0  0
 37 29  1  0     0  0
 38 31  1  0     0  0
 39 21  1  0     0  0
 40 21  2  0     0  0
 41 33  1  0     0  0
 42 36  1  0     0  0
 43 42  2  0     0  0
 15 30  1  0     0  0
 43 40  1  0     0  0
  4  9  2  0     0  0
 22 14  2  0     0  0
M  CHG  2  19  -1  34   1
M  END

><pIC50 value against TTDC00065>
8.92081875395237

><pIC50 value against TTDR00716>
8.92081875395237

$$$$

          11280715382D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    6.9792   -0.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1167   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -1.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9500   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -3.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -2.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.7000    0.3833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.5375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 20  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 17  1  0     0  0
  9  4  1  0     0  0
 10 18  3  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
 17  5  2  0     0  0
 18 25  1  0     0  0
 19  4  1  0     0  0
 20 14  1  0     0  0
 21  2  2  0     0  0
 22 12  2  0     0  0
 23 11  1  0     0  0
 24 22  1  0     0  0
 25 30  1  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 31  1  0     0  0
 30 32  2  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33 13  2  0     0  0
 34 16  2  0     0  0
 35 36  2  0     0  0
 36 33  1  0     0  0
 15 16  1  0     0  0
 24 23  2  0     0  0
 34 35  1  0     0  0
  8  9  2  0     0  0
 25 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.82390874094432

><pIC50 value against TTDR00716>
7.82390874094432

$$$$

          11280714492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -1.1708    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    2.0708    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4583    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333    2.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9667    4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    3.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542    3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875    4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125    4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2625    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    3.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875    5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2417   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542    4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667    6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917    6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125    5.7792    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 10  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  3  0     0  0
  9 14  1  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13 15  3  0     0  0
 14  1  2  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18 17  1  0     0  0
 19  8  1  0     0  0
 20 11  1  0     0  0
 21  2  1  0     0  0
 22 19  1  0     0  0
 23 22  2  0     0  0
 24 23  1  0     0  0
 25  6  1  0     0  0
 26  5  1  0     0  0
 27 11  1  0     0  0
 28 25  2  0     0  0
 29 31  1  0     0  0
 30 28  1  0     0  0
 31 19  2  0     0  0
 32 29  2  0     0  0
 33 20  1  0     0  0
 34 27  2  0     0  0
 35 34  1  0     0  0
  9 12  2  0     0  0
 16  4  1  0     0  0
 23 32  1  0     0  0
 20 30  2  0     0  0
 35 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.15490195998574

><pIC50 value against TTDR00716>
9.15490195998574

$$$$

          11280714492D 1   1.00000     0.00000     0

 20 19  0     0  0            999 V2000
    5.9667   -4.7417    0.0000 P   0  0  3  0  0  0           0  0  0
    5.2500   -5.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5375   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -5.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8250   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -4.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9750   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8750   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -5.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4500   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8750   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8 11  2  0     0  0
  9 10  2  0     0  0
 10 13  1  0     0  0
 11 14  1  0     0  0
 12  2  1  0     0  0
 13 16  1  0     0  0
 14 15  1  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17  5  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.2839966563652

><pIC50 value against TTDR00716>
8.2839966563652

$$$$

          11280715332D 1   1.00000     0.00000     0

 32 32  0     1  0            999 V2000
    9.3417   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0625   -7.2292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4917   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -7.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6292   -7.2250    0.0000 C   0  0  2  0  0  0           0  0  0
    9.3417   -8.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4917   -6.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -7.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -7.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2042   -7.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -8.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -7.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9000   -6.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3417   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -7.2250    0.0000 S   0  0  0  0  0  0           0  0  0
   11.4875   -9.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    7.2000   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4875   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2000  -10.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -7.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3375   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  5  8  1  1     0  0
  9 22  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13 19  1  0     0  0
 13 14  1  1     0  0
 15  8  1  0     0  0
 16 20  1  0     0  0
 17 21  1  0     0  0
 18 10  1  0     0  0
 19  9  1  0     0  0
 20 13  1  0     0  0
 21 12  1  0     0  0
 22 26  1  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
 27 15  1  0     0  0
 28 15  2  0     0  0
 26 29  1  6     0  0
 30 28  1  0     0  0
 31 27  2  0     0  0
 32 30  2  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.46852108295774

><pIC50 value against TTDR00716>
7.46852108295774

$$$$

          11280715452D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    0.5542   -0.7292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2667   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -0.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583   -1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0000   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -0.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7042   -1.1375    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.2958   -0.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5542    0.0958    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2667   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0000   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4458    0.5083    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.7333    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458    1.3333    0.0000 S   0  0  0  0  0  0           0  0  0
   -5.1583    1.7500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8708   -0.7250    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1583    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -1.1375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.1625    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0000    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8708    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1583    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  8  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9 22  1  0     0  0
 10  1  1  0     0  0
 11  2  2  0     0  0
 10 12  1  6     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15 16  1  0     0  0
  7 16  1  1     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19  4  1  0     0  0
 20 10  1  0     0  0
 21  7  1  0     0  0
 19 22  1  1     0  0
 23  6  1  0     0  0
 24 12  1  0     0  0
  8 25  1  6     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 18  1  0     0  0
 31 18  1  0     0  0
 32 18  1  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35 28  1  0     0  0
 36 34  1  0     0  0
 37 35  2  0     0  0
 38 37  1  0     0  0
 19 26  1  0     0  0
 36 38  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.60205999132796

><pIC50 value against TTDR00716>
6.60205999132796

$$$$

          11280715402D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 18  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  1  2  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21 11  2  0     0  0
 22 10  1  0     0  0
 23 20  1  0     0  0
 24 13  2  0     0  0
 25 12  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 27  2  0     0  0
 30 26  1  0     0  0
 31 29  1  0     0  0
 17  5  1  0     0  0
 31 30  2  0     0  0
  9  8  2  0     0  0
 28 25  2  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.05551732784983

><pIC50 value against TTDR00716>
6.05551732784983

$$$$

          11280715142D 1   1.00000     0.00000     0

 31 31  0     1  0            999 V2000
    6.5417   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9667   -3.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2417   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3917   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    0.3208    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0417   -1.7167    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8292   -2.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6792   -5.7667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8  1  1  0     0  0
  8  9  1  6     0  0
 10  1  2  0     0  0
 11 13  1  0     0  0
 12 17  1  0     0  0
 13 18  2  0     0  0
 14  3  2  0     0  0
 15  4  2  0     0  0
 16 29  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  5  1  0     0  0
 20  4  1  0     0  0
  6 21  1  6     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
  5 26  1  1     0  0
 27 21  1  0     0  0
 28  8  1  0     0  0
 29 31  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.79588001734407

><pIC50 value against TTDR00716>
7.79588001734407

$$$$

          11280715292D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    4.8625   -3.2667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7125   -4.4917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4250   -4.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1292   -4.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8542   -4.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4292   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -3.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0000   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3625   -1.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5750   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -0.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7042   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8625   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  7  2  0     0  0
 11 18  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  9  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 21  1  0     0  0
 19 25  1  0     0  0
 20  6  2  0     0  0
 21 16  1  0     0  0
 22 11  2  0     0  0
 23 16  2  0     0  0
 24 19  2  0     0  0
 25 14  1  0     0  0
  1 26  1  1     0  0
 27 11  1  0     0  0
  2 28  1  1     0  0
 29 27  1  0     0  0
 30 27  1  0     0  0
 12 15  1  0     0  0
  4  3  1  0     0  0
  7 17  1  0     0  0
 10 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.16749108729376

><pIC50 value against TTDR00716>
5.16749108729376

$$$$

          11280715172D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    6.2042   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -4.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6542   -4.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -5.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7917   -5.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2292   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.3125   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -6.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4875   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2875   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  6  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11 15  1  0     0  0
 12  5  1  0     0  0
 13  8  2  0     0  0
 14  4  1  0     0  0
 15  6  2  0     0  0
 16  5  1  0     0  0
 17  3  2  0     0  0
 18 27  1  0     0  0
 19 13  1  0     0  0
 20 16  1  0     0  0
 21  8  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 13  1  0     0  0
 25 21  2  0     0  0
 26 22  1  0     0  0
 27 23  1  0     0  0
 28 25  1  0     0  0
 29 19  1  0     0  0
 30 20  2  0     0  0
 31 20  1  0     0  0
 32 24  2  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
  9  4  1  0     0  0
 26 18  1  0     0  0
 19 28  2  0     0  0
 12 11  2  0     0  0
 29 33  2  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.82390874094432

><pIC50 value against TTDR00716>
8.82390874094432

$$$$

          11280714492D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -2.7875    4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    4.1292    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0750    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458    4.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.6875    5.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3750    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000    4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833    5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    6.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1000   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0833    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375    4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    3.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0667    5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750    4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208    3.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  3  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7 13  1  0     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11 16  3  0     0  0
 12 15  3  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15 19  1  0     0  0
 16 24  1  0     0  0
 17  7  2  0     0  0
 18  8  2  0     0  0
 19 26  2  0     0  0
 20 13  2  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23  2  1  0     0  0
 24 28  1  0     0  0
 25 18  1  0     0  0
 26 20  1  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29  5  1  0     0  0
 30  8  1  0     0  0
 31 25  1  0     0  0
 32 30  2  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 34  1  0     0  0
  6  9  2  0     0  0
 27 24  2  0     0  0
 17 19  1  0     0  0
 33 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
10

><pIC50 value against TTDR00716>
10

$$$$

          11280715352D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    5.6667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -5.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3417   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -4.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9917   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -7.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2000   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0292   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.0000    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.6667   -0.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.5792   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9625   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  2  2  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23  6  2  0     0  0
 24 17  2  0     0  0
 25 27  1  0     0  0
 26 13  1  0     0  0
 27 14  2  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 30  2  0     0  0
 32 30  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 15  7  1  0     0  0
 22 21  1  0     0  0
 18 25  2  0     0  0
 23 24  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.63827216398241

><pIC50 value against TTDR00716>
6.63827216398241

$$$$

          11280714502D 1   1.00000     0.00000     0

 21 22  0     1  0            999 V2000
    2.6292   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6417   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0042   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5000   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -2.5542    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.3875   -3.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9083   -1.9042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 13 14  1  1     0  0
 15 19  1  0     0  0
 16  2  1  0     0  0
 17  4  1  0     0  0
 18 16  2  0     0  0
 19 13  1  0     0  0
 20 18  1  0     0  0
 21  9  1  0     0  0
 11  5  1  0     0  0
  9 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.79588001734407

><pIC50 value against TTDR00716>
6.79588001734407

$$$$

          11280715112D 1   1.00000     0.00000     0

 62 62  0     1  0            999 V2000
    7.1375   -0.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3625   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7000   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4250   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2750   -0.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625    0.2833    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7125   -0.6042    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7750   -0.6000    0.0000 C   0  0  1  0  0  0           0  0  0
   11.9000    0.2833    0.0000 C   0  0  1  0  0  0           0  0  0
   14.0417   -0.6042    0.0000 C   0  0  1  0  0  0           0  0  0
   16.6417   -0.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4333   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8417   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208    0.2833    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3375   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0667   -0.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   17.2625    0.2833    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3667    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5542   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4167   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7042    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4375    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   17.9250   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -0.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0500   -1.4042    0.0000 C   0  0  3  0  0  0           0  0  0
   11.9000    1.0833    0.0000 C   0  0  3  0  0  0           0  0  0
   18.7792   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2625    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -1.7917    0.0000 S   0  0  0  0  0  0           0  0  0
    9.7750   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9500    2.2708    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8792   -2.5917    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7625    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8667   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9500    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6375    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6125    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1792    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3375   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4  9  1  0     0  0
  5 15  1  0     0  0
  6  3  1  0     0  0
  7  8  1  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11 17  1  0     0  0
 12  4  1  0     0  0
 13 12  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  5  1  0     0  0
 17 23  1  0     0  0
 18 24  1  0     0  0
 19 10  1  0     0  0
 20 25  1  0     0  0
 21 11  1  0     0  0
 22 19  1  0     0  0
 23 18  1  0     0  0
 24 36  1  0     0  0
 25 16  1  0     0  0
 26  2  2  0     0  0
 27  3  2  0     0  0
 28  4  2  0     0  0
 29  5  2  0     0  0
 30  8  2  0     0  0
 31 11  2  0     0  0
 10 32  1  6     0  0
 33 18  2  0     0  0
 34 20  2  0     0  0
 35 22  2  0     0  0
 36 22  1  0     0  0
 37  1  1  0     0  0
 38 21  1  0     0  0
 15 39  1  6     0  0
 14 40  1  1     0  0
 41 20  1  0     0  0
 25 42  1  1     0  0
 23 43  1  6     0  0
 44 45  1  0     0  0
 13 45  1  6     0  0
 46 54  1  0     0  0
 47 53  1  0     0  0
  9 48  1  1     0  0
 21 49  1  1     0  0
 50 49  1  0     0  0
 51 37  1  0     0  0
 52 32  1  0     0  0
 53 43  1  0     0  0
 54 42  1  0     0  0
 55 46  1  0     0  0
 56 47  1  0     0  0
 57 40  1  0     0  0
 58 40  1  0     0  0
 59 39  1  0     0  0
 60 39  1  0     0  0
 61 52  1  0     0  0
 62 52  1  0     0  0
 48 51  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.92081875395237

><pIC50 value against TTDR00716>
5.92081875395237

$$$$

          11280715022D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
   -0.9708    1.6583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1458    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    2.9333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -0.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2250    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5583    1.4333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -1.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3375    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7375    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    1.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9125   -1.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4625    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -3.5167    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.4333    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5750    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  6  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 13  3  0     0  0
  8 11  1  0     0  0
  9  2  2  0     0  0
 10 17  1  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13 21  1  0     0  0
 14  1  1  0     0  0
 15 12  1  0     0  0
 16  3  2  0     0  0
 17 19  2  0     0  0
 18  8  2  0     0  0
 19 20  1  0     0  0
 20 15  1  0     0  0
 21 27  1  0     0  0
 22 14  1  0     0  0
 23  8  1  0     0  0
 11 24  1  6     0  0
 25 33  1  0     0  0
 26 28  1  0     0  0
 27 29  2  0     0  0
 28 22  2  0     0  0
 29 22  1  0     0  0
 30 31  1  0     0  0
 31 34  2  0     0  0
 32 15  1  0     0  0
 33 24  1  0     0  0
 34 19  1  0     0  0
 35 25  1  0     0  0
 36 23  1  0     0  0
 37 32  1  0     0  0
 38 37  1  0     0  0
 39 38  1  0     0  0
  4  9  1  0     0  0
 21 26  2  0     0  0
 30 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.73754891026957

><pIC50 value against TTDR00716>
6.73754891026957

$$$$

          11280715362D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
    3.4667   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -1.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3250   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -0.6250    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7500    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1000   -3.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8250   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5917   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    1.4458    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6125   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708    0.1458    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  2  1  0     0  0
  5  1  1  0     0  0
  6 14  2  0     0  0
  7 10  1  0     0  0
  8  6  1  0     0  0
  9 12  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12 20  1  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  5  1  0     0  0
 17  7  2  0     0  0
 18 26  2  0     0  0
 19  8  1  0     0  0
 20 13  2  0     0  0
 21 20  1  0     0  0
 22  7  1  0     0  0
 23  8  1  0     0  0
 10 24  1  1     0  0
 25 30  1  0     0  0
 26 14  1  0     0  0
 27  6  1  0     0  0
 28  5  2  0     0  0
 29 18  1  0     0  0
 30 24  1  0     0  0
 31 16  1  0     0  0
 32 16  2  0     0  0
 33 19  2  0     0  0
 34 19  1  0     0  0
 35 25  1  0     0  0
 36 28  1  0     0  0
 37 33  1  0     0  0
 38 34  2  0     0  0
 39 36  2  0     0  0
 40 38  1  0     0  0
 11 21  2  0     0  0
 32 39  1  0     0  0
 29 27  2  0     0  0
 40 37  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.23657200643706

><pIC50 value against TTDR00716>
9.23657200643706

$$$$

          11280715072D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    6.6542   -5.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1375   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -5.4375    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1750   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6917   -6.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7000   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -5.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2125   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -6.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6167   -4.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1375   -6.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6542   -6.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2125   -7.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -5.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7292   -6.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5375   -6.3292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6500   -8.1375    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1792   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2500   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -3.6292    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  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  3  8  1  1     0  0
  9  6  1  0     0  0
 10 13  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
  6 14  1  1     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17 10  2  0     0  0
 18  9  1  0     0  0
 19 18  1  0     0  0
 20 10  1  0     0  0
 13 21  1  1     0  0
 22 19  1  0     0  0
 23 27  1  0     0  0
 24 31  1  0     0  0
 25 11  2  0     0  0
 26 12  2  0     0  0
 19 27  1  6     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 14  1  0     0  0
 31 21  1  0     0  0
 32 24  1  0     0  0
 33 20  1  0     0  0
 34 25  1  0     0  0
 35 34  2  0     0  0
  8 12  1  0     0  0
 35 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.07058107428571

><pIC50 value against TTDR00716>
7.07058107428571

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 25  0     1  0            999 V2000
    7.0750   -6.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7917   -6.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4625   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6167   -5.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7917   -5.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3875   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -4.4250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4417   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -5.1375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6208   -3.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0917   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10 13  1  0     0  0
 11  9  2  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 15  1  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 17 23  1  0     0  0
 18 12  2  0     0  0
 19 11  1  0     0  0
 20  6  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 14 23  1  1     0  0
  5  4  1  0     0  0
  8 21  1  0     0  0
 13 19  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.52287874528034

><pIC50 value against TTDR00716>
7.52287874528034

$$$$

          11280715122D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    5.9417   -5.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6500   -5.0500    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3750   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -5.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -5.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2250   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -6.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1875   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -9.1375    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2542   -7.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1167   -7.8750    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2375   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -8.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -7.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  2  3  1  1     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11  5  1  0     0  0
 12  3  2  0     0  0
 13  6  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 11 16  1  6     0  0
 17 24  1  0     0  0
 18 20  1  0     0  0
 19 23  1  0     0  0
 20  6  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23 16  1  0     0  0
 24 25  1  0     0  0
 25 18  1  0     0  0
 26 19  1  0     0  0
 27 15  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 10  7  1  0     0  0
 29 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.53760200210104

><pIC50 value against TTDR00716>
6.53760200210104

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.2542    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250    2.2333    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5417    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750    1.0583    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3083    0.9833    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9208    2.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750    3.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3333    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1125    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    3.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3083    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    2.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -1.4667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1167   -1.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.5875   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10 14  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15 12  3  0     0  0
 16  9  1  0     0  0
 17 19  3  0     0  0
 18  7  2  0     0  0
 19 29  1  0     0  0
 20  8  2  0     0  0
 21  8  1  0     0  0
 22  5  2  0     0  0
 23 10  1  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 34  1  0     0  0
 30  2  1  0     0  0
 31 25  1  0     0  0
 32 24  1  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35  9  1  0     0  0
  4  2  1  0     0  0
 26 24  2  0     0  0
 33 29  2  0     0  0
 16 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.33724216831843

><pIC50 value against TTDR00716>
9.33724216831843

$$$$

          11280715292D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    1.9375   -1.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9042    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -0.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3500   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8917    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -0.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4667   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2292   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4375   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5542    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042    1.9833    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1292   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6  8  2  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 12  1  0     0  0
 10 13  3  0     0  0
 11  4  2  0     0  0
 12  7  1  0     0  0
 13 23  1  0     0  0
 14 25  2  0     0  0
 15  1  1  0     0  0
 16 22  2  0     0  0
 17  4  1  0     0  0
 18  2  2  0     0  0
 19  5  1  0     0  0
 20 17  1  0     0  0
 21  9  2  0     0  0
 22 20  1  0     0  0
 23 30  1  0     0  0
 24 15  1  0     0  0
 25 22  1  0     0  0
 26  9  1  0     0  0
 12 27  1  1     0  0
 28 33  1  0     0  0
 29 31  1  0     0  0
 30 32  2  0     0  0
 31 24  2  0     0  0
 32 24  1  0     0  0
 33 27  1  0     0  0
 34 19  2  0     0  0
 35 19  1  0     0  0
 36 28  1  0     0  0
 37 34  1  0     0  0
 38 35  2  0     0  0
 39 38  1  0     0  0
 11  6  1  0     0  0
 29 23  2  0     0  0
  5  3  2  0     0  0
 37 39  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.14266750356873

><pIC50 value against TTDR00716>
8.14266750356873

$$$$

          11280715402D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    3.9792   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -1.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5667   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.1292    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12 18  2  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15  6  2  0     0  0
 16  8  2  0     0  0
 17 23  2  0     0  0
 18 24  1  0     0  0
 19  9  2  0     0  0
 20  9  1  0     0  0
 21 13  1  0     0  0
 22 13  1  0     0  0
 23 14  1  0     0  0
 24 14  2  0     0  0
 25 15  1  0     0  0
 26 25  2  0     0  0
 27 20  2  0     0  0
 28 19  1  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31 27  1  0     0  0
  8  3  1  0     0  0
 16 26  1  0     0  0
 28 31  2  0     0  0
 30 29  1  0     0  0
 17 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.39750593119272

><pIC50 value against TTDR00716>
5.39750593119272

$$$$

          11280715352D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.6875   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -4.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -3.4125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0000   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -4.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7875   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -1.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7875   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -0.1375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  2  2  0     0  0
 11  7  3  0     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 18  1  0     0  0
 16 19  1  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 10  1  0     0  0
 24 12  2  0     0  0
 25 22  1  0     0  0
 26 13  2  0     0  0
 27 14  1  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30 27  2  0     0  0
 31 28  1  0     0  0
 32 29  2  0     0  0
 33 32  1  0     0  0
  5 15  1  0     0  0
 21 20  1  0     0  0
 26 30  1  0     0  0
 17 22  2  0     0  0
 33 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.06550154875643

><pIC50 value against TTDR00716>
7.06550154875643

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    6.0000   -4.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6875   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -4.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8875   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -4.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.4875   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9000   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -3.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3875   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -3.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9792   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5875   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6875   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -4.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8750   -2.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6750   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4750   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -3.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -2.4625    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1542   -2.0625    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7125   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -6.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -6.5792    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  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  3  8  1  1     0  0
  9  6  1  0     0  0
 10 13  1  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  7  1  0     0  0
 14  2  2  0     0  0
 15  4  2  0     0  0
 16 10  2  0     0  0
 17  9  1  0     0  0
  6 18  1  1     0  0
 19 17  1  0     0  0
 20 10  1  0     0  0
 13 21  1  6     0  0
 22 19  1  0     0  0
 23 27  1  0     0  0
 24 28  1  0     0  0
 25 11  1  0     0  0
 26 12  1  0     0  0
 19 27  1  6     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30 18  1  0     0  0
 31 18  1  0     0  0
 32 25  2  0     0  0
 33 32  1  0     0  0
 12  8  1  0     0  0
 33 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.22184874961636

><pIC50 value against TTDR00716>
9.22184874961636

$$$$

          11280714502D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    5.8750   -2.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6292   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6375   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.2625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6042   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0125   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -3.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6042   -4.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0917   -2.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7625   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -0.9542    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 10  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  2  2  0     0  0
 12  5  1  0     0  0
 13  8  1  0     0  0
 13 14  1  1     0  0
 15 19  1  0     0  0
 16  3  1  0     0  0
 17  5  1  0     0  0
 18 16  2  0     0  0
 19 13  1  0     0  0
  7 20  1  1     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
  7  4  1  0     0  0
 12 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.30102999566398

><pIC50 value against TTDR00716>
8.30102999566398

$$$$

          11280715442D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -2.8833    0.6708    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1333    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208    2.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4417    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0167   -2.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2083    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4208    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  2  0     0  0
  4 13  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 10  3  0     0  0
  8 11  3  0     0  0
  9  2  2  0     0  0
 10 16  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13 30  1  0     0  0
 14  4  2  0     0  0
 15  6  1  0     0  0
 16 23  2  0     0  0
 17 13  2  0     0  0
 18 25  2  0     0  0
 19 12  1  0     0  0
 20 15  2  0     0  0
 21 22  1  0     0  0
 22  2  1  0     0  0
 23 17  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 19  1  0     0  0
 27 19  2  0     0  0
 28  6  2  0     0  0
 29 20  1  0     0  0
 30 21  1  0     0  0
 31 28  1  0     0  0
 32 31  2  0     0  0
 33 29  1  0     0  0
  9  3  1  0     0  0
 24 18  1  0     0  0
 14 16  1  0     0  0
 20 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.33724216831843

><pIC50 value against TTDR00716>
9.33724216831843

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    5.7417   -3.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2917   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6542   -4.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6542   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0917   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5625   -5.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6125   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.0417   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 16  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  7  1  0     0  0
  9 11  1  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  6  1  0     0  0
 13  5  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 17  1  0     0  0
 17  3  1  0     0  0
 18  7  1  0     0  0
 19  5  2  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 10  2  0     0  0
 23 13  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26 12  2  0     0  0
 27 31  1  0     0  0
 28 11  1  0     0  0
 29 23  1  0     0  0
 30 26  1  0     0  0
 31 29  2  0     0  0
  9  8  2  0     0  0
  4 14  1  0     0  0
 30 28  2  0     0  0
 18 21  2  0     0  0
 27 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.67778070526608

><pIC50 value against TTDR00716>
5.67778070526608

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    0.7292    0.0583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2167    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -0.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7417    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042    0.0583    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9167   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  9  1  0     0  0
  5 16  1  0     0  0
  6  3  1  0     0  0
  7  8  3  0     0  0
  8 17  1  0     0  0
  9  5  2  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 11  1  0     0  0
 15  2  2  0     0  0
 16 21  1  0     0  0
 17 23  2  0     0  0
 10 18  1  6     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 18  1  0     0  0
 22 24  2  0     0  0
 23 25  1  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 10 14  1  0     0  0
 30 29  2  0     0  0
  4  6  2  0     0  0
 17 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.60205999132796

><pIC50 value against TTDR00716>
6.60205999132796

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    6.2042   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -3.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3667   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6167   -4.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7917   -5.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1917   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -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  5  1  0     0  0
  5  1  2  0     0  0
  6 13  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11 15  1  0     0  0
 12  7  2  0     0  0
 13  4  1  0     0  0
 14  9  1  0     0  0
 15  6  2  0     0  0
 16  3  2  0     0  0
 17 26  1  0     0  0
 18 12  1  0     0  0
 19  7  1  0     0  0
 20  9  1  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 12  1  0     0  0
 24 19  2  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 28 18  1  0     0  0
 29 23  2  0     0  0
 30 29  1  0     0  0
  8  4  1  0     0  0
 25 17  1  0     0  0
 18 27  2  0     0  0
 14 11  2  0     0  0
 30 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.52287874528034

><pIC50 value against TTDR00716>
8.52287874528034

$$$$

          11280715312D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    4.7542   -4.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0292   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -4.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2292   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -7.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7125   -5.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6292   -7.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5792   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -8.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -6.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -8.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4417   -8.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9250   -7.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6125   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -8.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0542   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -3.5000    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.9250   -3.7917    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6 22  1  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15  7  1  0     0  0
 16 17  1  0     0  0
 17  7  1  0     0  0
 18  4  2  0     0  0
 19 11  1  0     0  0
 20 10  2  0     0  0
 21  9  2  0     0  0
 22 33  1  0     0  0
 23 32  1  0     0  0
 24 11  1  0     0  0
 25 10  1  0     0  0
 26  4  1  0     0  0
 27  3  1  0     0  0
 28 20  1  0     0  0
 29 30  1  0     0  0
 30 12  2  0     0  0
 31 13  1  0     0  0
 32 31  1  0     0  0
 33 31  1  0     0  0
 34 28  1  0     0  0
 35 29  1  0     0  0
  8 14  1  0     0  0
 25 24  1  0     0  0
 19 29  2  0     0  0
 28 27  2  0     0  0
  6 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.30980391997149

><pIC50 value against TTDR00716>
7.30980391997149

$$$$

          11280715202D 1   1.00000     0.00000     0

 43 45  0     1  0            999 V2000
    7.9542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -2.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6667   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3792   -1.6917    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1000   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6667   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -2.1042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5250   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1000   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.9292    0.0000 C   0  0  3  0  0  0           0  0  0
   10.8125   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3792   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.1042    0.0000 S   0  0  0  0  0  0           0  0  0
   10.1000   -4.1667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9542   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3875   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  5  2  0     0  0
 16  8  2  0     0  0
 17 11  1  0     0  0
  7 18  1  6     0  0
 19  5  1  0     0  0
  9 20  1  6     0  0
 21 23  1  0     0  0
 22 28  1  0     0  0
 23  8  1  0     0  0
 24  6  1  0     0  0
 25 35  1  0     0  0
 26 24  2  0     0  0
 27 11  1  0     0  0
 28 20  1  0     0  0
 29 26  1  0     0  0
 30 21  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 33 22  1  0     0  0
 34 18  1  0     0  0
 35 30  1  0     0  0
 36 25  2  0     0  0
 37 25  1  0     0  0
 38 32  1  0     0  0
 39 27  2  0     0  0
 40 39  1  0     0  0
 41 37  2  0     0  0
 42 36  1  0     0  0
 43 41  1  0     0  0
 17 29  2  0     0  0
 40 31  2  0     0  0
 42 43  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.92081875395237

><pIC50 value against TTDR00716>
6.92081875395237

$$$$

          11280715352D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    4.8542   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7542   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3542   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9250   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -2.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.8167    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.5500   -0.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 21  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  2  2  0     0  0
 13  8  3  0     0  0
 14 15  2  0     0  0
 15 19  1  0     0  0
 16  4  1  0     0  0
 17 31  2  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 27  1  0     0  0
 22 26  1  0     0  0
 23 18  1  0     0  0
 24 11  1  0     0  0
 25 10  1  0     0  0
 26  9  1  0     0  0
 27  9  1  0     0  0
 28 10  1  0     0  0
 29 11  1  0     0  0
 30  7  2  0     0  0
 31 35  1  0     0  0
 32 25  2  0     0  0
 33 34  1  0     0  0
 34 16  2  0     0  0
 35 19  2  0     0  0
 36 32  1  0     0  0
 37 33  1  0     0  0
 22  6  1  0     0  0
 28 29  1  0     0  0
 24 33  2  0     0  0
 32 30  1  0     0  0
 17 14  1  0     0  0
 23 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.42021640338319

><pIC50 value against TTDR00716>
7.42021640338319

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    6.2417   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -3.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2417   -5.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8625   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -4.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -6.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3042   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7750   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -6.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1250   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -3.1250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.3917   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 25  2  0     0  0
 20  8  1  0     0  0
 21 12  1  0     0  0
 22 23  1  0     0  0
 23  9  2  0     0  0
 24 22  1  0     0  0
 25 20  1  0     0  0
 26  8  1  0     0  0
 27 10  2  0     0  0
 28 32  2  0     0  0
 29 12  1  0     0  0
 30 20  2  0     0  0
 31 29  2  0     0  0
 32 30  1  0     0  0
  5 15  1  0     0  0
 28 19  1  0     0  0
 21 18  1  0     0  0
 27 31  1  0     0  0
 17 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.30980391997149

><pIC50 value against TTDR00716>
5.30980391997149

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.9625    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    2.5083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5417    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    1.3333    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6000    1.2625    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2125    2.6583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6750    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792    3.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6208    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125    2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -1.2125    0.0000 I   0  0  0  0  0  0           0  0  0
    2.9750   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.2333    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10 20  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  9  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16 11  3  0     0  0
 17 21  3  0     0  0
 18  8  1  0     0  0
 19 27  2  0     0  0
 20  7  2  0     0  0
 21 19  1  0     0  0
 22 23  2  0     0  0
 23 13  1  0     0  0
 24  5  2  0     0  0
 25 12  1  0     0  0
 26 13  2  0     0  0
 27 26  1  0     0  0
 28  2  1  0     0  0
 29 22  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
 32  8  1  0     0  0
 33 12  2  0     0  0
 34 33  1  0     0  0
 35 34  2  0     0  0
  3  2  1  0     0  0
 35 30  1  0     0  0
 19 22  1  0     0  0
 18 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.1249387366083

><pIC50 value against TTDR00716>
9.1249387366083

$$$$

          11280715142D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    7.5500   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -1.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9792   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9792   -1.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5500   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -0.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8375   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4042   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    0.1208    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4167    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -3.5917    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5500   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12 11  1  0     0  0
 13  2  2  0     0  0
  4 14  1  1     0  0
 15  7  2  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
  9 18  1  6     0  0
 19 22  1  0     0  0
 20 14  1  0     0  0
 21 26  1  0     0  0
  8 22  1  1     0  0
 23  6  1  0     0  0
 24 23  2  0     0  0
 25 24  1  0     0  0
 26 18  1  0     0  0
 27 21  1  0     0  0
 28 20  2  0     0  0
 29 20  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 25 12  2  0     0  0
 32 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.01322826573375

><pIC50 value against TTDR00716>
5.01322826573375

$$$$

          11280714482D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    4.3875   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    1.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9625    1.0458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6750   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -3.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9792   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  2  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  7  3  0     0  0
  6 18  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  6  3  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12 13  2  0     0  0
 13  3  1  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 17  4  2  0     0  0
 18 19  1  0     0  0
 19 15  2  0     0  0
 20 14  2  0     0  0
 21 22  2  0     0  0
 22 15  1  0     0  0
 23 21  1  0     0  0
 20 17  1  0     0  0
 23 18  2  0     0  0
 12  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.56863623584101

><pIC50 value against TTDR00716>
7.56863623584101

$$$$

  SciTegic10121214042D

 32 35  0  0  0  0            999 V2000
    6.4910   -2.1248    0.0000 C   0  0
    7.2284   -2.4789    0.0000 C   0  0  1  0  0  0
    6.3118   -1.3165    0.0000 N   0  0
    5.0786   -4.5662    0.0000 C   0  0
    7.2284   -3.3038    0.0000 C   0  0
    2.2872   -1.8790    0.0000 N   0  0
    3.5996   -2.1248    0.0000 N   0  0
    4.3787   -4.9911    0.0000 C   0  0
    4.4037   -6.6409    0.0000 N   0  0
    4.3912   -5.8160    0.0000 C   0  0
    2.8539   -2.4789    0.0000 C   0  0
    5.8035   -4.9661    0.0000 O   0  0
    5.8493   -2.6372    0.0000 O   0  0
    6.5118   -3.7163    0.0000 C   0  0
    5.0661   -3.7413    0.0000 C   0  0
    2.6789   -1.1541    0.0000 C   0  0
    3.4913   -1.3041    0.0000 C   0  0
    6.5118   -4.5412    0.0000 C   0  0
    4.3412   -3.3413    0.0000 C   0  0
    4.3245   -2.5164    0.0000 C   0  0
    3.6538   -4.5912    0.0000 C   0  0
    3.6371   -3.7746    0.0000 C   0  0
    7.8158   -3.0663    0.0000 C   0  0
    7.9783   -2.1290    0.0000 C   0  0
    5.5036   -1.1374    0.0000 C   0  0
    6.8242   -0.6749    0.0000 C   0  0
    7.9408   -3.7246    0.0000 C   0  0
    7.9283   -4.5495    0.0000 C   0  0
    7.2159   -4.9536    0.0000 C   0  0
    8.6115   -2.8497    0.0000 C   0  0
    8.1658   -1.3248    0.0000 C   0  0
    7.6491   -0.6791    0.0000 C   0  0
  2  1  1  0
  3  1  1  0
  4 12  1  0
  5  2  1  0
  6 11  2  0
  7 20  1  0
  8  4  1  0
  9 10  3  0
 10  8  1  0
 11  7  1  0
 12 18  1  0
 13  1  2  0
 14  5  2  0
 15  4  2  0
 16 17  2  0
 17  7  1  0
 18 14  1  0
 19 15  1  0
 20 19  1  0
 21  8  2  0
 22 19  2  0
  2 23  1  6
 24  2  1  0
 25  3  1  0
 26  3  1  0
 27  5  1  0
 28 27  2  0
 29 28  1  0
 30 23  1  0
 31 24  1  0
 32 26  1  0
 31 32  1  0
 18 29  2  0
 22 21  1  0
 16  6  1  0
M  END

><pIC50 value against TTDC00065>
8.85387196432176

><pIC50 value against TTDR00716>
8.85387196432176

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -1.7833   -0.3417    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3333   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3708   -2.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2250   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6417   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1833    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3125   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.0833    0.2333    0.0000 Br  0  0  0  0  0  0           0  0  0
   -0.2208   -2.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -2.6250    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
  1  5  1  0     0  0
  6 13  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14  5  1  0     0  0
 15 12  1  0     0  0
 16  9  1  0     0  0
 17  8  1  0     0  0
 18  7  2  0     0  0
 19 30  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  3  2  0     0  0
 23 17  2  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 11  1  0     0  0
 29 31  1  0     0  0
 30 32  1  0     0  0
 31 28  1  0     0  0
 32 28  1  0     0  0
  6 15  1  0     0  0
 20 21  1  0     0  0
 16 24  2  0     0  0
 22 23  1  0     0  0
 29 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.14266750356873

><pIC50 value against TTDR00716>
7.14266750356873

$$$$

          11280715162D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    2.5875   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -2.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4042   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3000   -4.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9250    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -6.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417    0.1458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0875   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8 11  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11 15  1  0     0  0
 12  3  1  0     0  0
 13 18  1  0     0  0
 14 17  1  0     0  0
 15  6  1  0     0  0
 16  7  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19  8  2  0     0  0
 20  7  1  0     0  0
 21  6  2  0     0  0
 22  8  1  0     0  0
 23 12  1  0     0  0
 24 25  1  0     0  0
 25  9  2  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 29 10  1  0     0  0
 30 12  2  0     0  0
 31 28  2  0     0  0
 32 28  1  0     0  0
 33 30  1  0     0  0
 34 32  2  0     0  0
 35 31  1  0     0  0
 36 34  1  0     0  0
 14  4  1  0     0  0
 20 23  1  0     0  0
 29 33  2  0     0  0
 24 16  2  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.07058107428571

><pIC50 value against TTDR00716>
5.07058107428571

$$$$

          11280714522D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    7.3292   -2.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7792   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542   -3.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8292   -3.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7167   -2.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917   -3.3792    0.0000 F   0  0  0  0  0  0           0  0  0
   10.9542   -3.9917    0.0000 F   0  0  0  0  0  0           0  0  0
   11.2250   -2.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8792   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 10  1  0     0  0
  5 14  1  0     0  0
  6 12  1  0     0  0
  7 17  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12  4  2  0     0  0
 13  1  1  0     0  0
 14 22  1  0     0  0
 15  3  1  0     0  0
 16  2  2  0     0  0
 17 11  1  0     0  0
 18 15  1  0     0  0
 19 24  1  0     0  0
 20 13  2  0     0  0
 21 13  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 28  1  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27  5  1  0     0  0
 28 18  2  0     0  0
 29 19  1  0     0  0
 30 31  2  0     0  0
 31 18  1  0     0  0
 32 30  1  0     0  0
 33 29  2  0     0  0
 34 29  1  0     0  0
 35 34  2  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
  9  7  1  0     0  0
 14 23  2  0     0  0
  6  8  2  0     0  0
 32 24  2  0     0  0
 37 36  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.80966830182971

><pIC50 value against TTDR00716>
5.23882418684427

$$$$

          11280715022D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -1.6833   -1.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3958   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.5750    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6833   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8625   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958    0.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6375   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0208   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    2.8833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3708    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125    1.8333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.4792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 17  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8 12  3  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 22  1  0     0  0
 13  1  1  0     0  0
 14 18  1  0     0  0
 15  3  2  0     0  0
 16 20  1  0     0  0
 17 21  1  0     0  0
 18 11  1  0     0  0
 19 14  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 26  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 27  1  0     0  0
 26 28  2  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 14  2  0     0  0
 30 19  2  0     0  0
 31 29  1  0     0  0
 32 31  2  0     0  0
  5  9  1  0     0  0
 22 25  2  0     0  0
  4 16  1  0     0  0
 32 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.16749108729376

><pIC50 value against TTDR00716>
8.16749108729376

$$$$

          11280714492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    8.3417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    0.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -0.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6292   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7375   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4625   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  9  2  0     0  0
  4 20  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  8  3  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10 17  1  0     0  0
 11  2  2  0     0  0
 12 13  2  0     0  0
 13  4  1  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16 14  2  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19 11  1  0     0  0
 20 19  1  0     0  0
 21  6  2  0     0  0
 22 19  2  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
 25 23  1  0     0  0
 26 18  1  0     0  0
 27 18  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 28  2  0     0  0
 29 30  1  0     0  0
 17 25  2  0     0  0
 22 21  1  0     0  0
 12  3  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.42021640338319

><pIC50 value against TTDR00716>
7.42021640338319

$$$$

          11280715022D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    2.5917   -0.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9292    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3375   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750    2.3083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2625   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625    2.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6417    1.4833    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7042   -2.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500    2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167    2.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    3.1458    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0792    2.0083    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2417    3.4458    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6417    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 20  1  0     0  0
  7  2  2  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10 16  3  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
 13 17  1  0     0  0
 14  5  1  0     0  0
 15  1  1  0     0  0
 16 27  1  0     0  0
 17 21  1  0     0  0
 18  5  2  0     0  0
 19 25  1  0     0  0
 20 26  1  0     0  0
 21 14  1  0     0  0
 22  8  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25  9  1  0     0  0
 26  9  1  0     0  0
 27 30  1  0     0  0
 28 15  1  0     0  0
 29 31  1  0     0  0
 30 32  2  0     0  0
 31 28  2  0     0  0
 32 28  1  0     0  0
 33  4  1  0     0  0
 34 17  2  0     0  0
 35 13  2  0     0  0
 36 34  1  0     0  0
 37 36  2  0     0  0
  7  3  1  0     0  0
 27 29  2  0     0  0
  6 19  1  0     0  0
 37 35  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.48148606012211

><pIC50 value against TTDR00716>
9.48148606012211

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    3.8042    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9167    2.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167    0.8958    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5250   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792    2.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8167   -4.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7250    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542    0.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3542    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5 13  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 12  3  0     0  0
  9 11  3  0     0  0
 10  1  2  0     0  0
 11 18  1  0     0  0
 12 24  1  0     0  0
 13 17  1  0     0  0
 14  5  1  0     0  0
 15  4  1  0     0  0
 16  5  2  0     0  0
 17  6  1  0     0  0
 18 26  2  0     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 15  1  0     0  0
 23 15  2  0     0  0
 24 28  2  0     0  0
 25 29  2  0     0  0
 26 19  1  0     0  0
 27 22  2  0     0  0
 28 23  1  0     0  0
 29 21  1  0     0  0
 30 20  2  0     0  0
 31  2  1  0     0  0
 32 25  1  0     0  0
 33 32  1  0     0  0
 34 33  1  0     0  0
  3  7  2  0     0  0
 27 24  1  0     0  0
 16 18  1  0     0  0
 30 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.88605664769316

><pIC50 value against TTDR00716>
7.88605664769316

$$$$

          11280715352D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -0.2583    0.2833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3375    1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5583    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792    1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6917   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250    2.1708    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1667    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    2.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4542   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167    1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    0.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    1.7708    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3000   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
  2 26  1  0     0  0
  3  1  1  0     0  0
  4 20  1  0     0  0
  5 12  2  0     0  0
  6 16  1  0     0  0
  7 25  2  0     0  0
  8  7  1  0     0  0
  9 24  2  0     0  0
 10 14  1  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13 31  2  0     0  0
 14 30  1  0     0  0
 15 18  3  0     0  0
 16  3  1  0     0  0
 17 32  2  0     0  0
 18 13  1  0     0  0
 19  3  2  0     0  0
 20  6  1  0     0  0
 21 34  1  0     0  0
 22  1  1  0     0  0
 23  8  1  0     0  0
 24 23  1  0     0  0
 25 28  1  0     0  0
 26 33  1  0     0  0
 27  4  2  0     0  0
 28 22  1  0     0  0
 29 17  1  0     0  0
 30 29  1  0     0  0
 31 36  1  0     0  0
 32 35  1  0     0  0
 33  6  1  0     0  0
 34 30  1  0     0  0
 35 23  2  0     0  0
 36 28  2  0     0  0
 37 10  1  0     0  0
 38 10  1  0     0  0
  5 19  1  0     0  0
  7 13  1  0     0  0
  2  4  1  0     0  0
  9 11  1  0     0  0
  9 17  1  0     0  0
 10 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.30102999566398

><pIC50 value against TTDR00716>
9.30102999566398

$$$$

          11280715222D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10 19  1  0     0  0
 11  3  1  0     0  0
 12 17  3  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 22  1  0     0  0
 18  6  1  0     0  0
 19  9  2  0     0  0
 20  5  1  0     0  0
  4 21  1  6     0  0
 22 20  2  0     0  0
 23  2  1  0     0  0
 24 22  1  0     0  0
 25 21  1  0     0  0
 26 25  2  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29 27  2  0     0  0
 30 29  1  0     0  0
  6  3  1  0     0  0
 18 24  2  0     0  0
 28 30  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.52287874528034

><pIC50 value against TTDR00716>
8.52287874528034

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    2.1625   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8 14  1  0     0  0
  9 15  1  0     0  0
 10  9  1  0     0  0
 11  7  2  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14  9  2  0     0  0
 15  3  1  0     0  0
 16 11  1  0     0  0
 17  4  2  0     0  0
 18  7  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 13  2  0     0  0
 22 13  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 26 16  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 27  2  0     0  0
  6  3  1  0     0  0
 24 25  2  0     0  0
 16 19  2  0     0  0
 12  8  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.63827216398241

><pIC50 value against TTDR00716>
5.63827216398241

$$$$

          11280715382D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    7.4667   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -1.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6792   -2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3375   -3.9875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3167   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1667   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5375   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -4.3417    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
    3.7375   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250    0.9833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5625   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 14  1  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 13  3  0     0  0
 11  5  2  0     0  0
 12  2  1  0     0  0
 13 21  1  0     0  0
 14  7  1  0     0  0
 15  4  1  0     0  0
 16  2  1  0     0  0
 17  1  2  0     0  0
 18  8  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21 27  1  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 23  2  0     0  0
 25 24  1  0     0  0
 26 28  1  0     0  0
 27 29  2  0     0  0
 28 22  2  0     0  0
 29 22  1  0     0  0
 30  8  1  0     0  0
 31 32  1  0     0  0
 32 19  2  0     0  0
 33 18  1  0     0  0
 34 31  2  0     0  0
 35 30  2  0     0  0
 36 35  1  0     0  0
 20 18  1  0     0  0
 36 33  2  0     0  0
  6  9  2  0     0  0
 34 24  1  0     0  0
 21 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.63827216398241

><pIC50 value against TTDR00716>
7.63827216398241

$$$$

          11280715252D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    5.7667   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -4.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6917   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792  -10.4000    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7667   -6.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7667   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792  -11.2250    0.0000 O   0  5  0  0  0  0           0  0  0
    6.4875   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -7.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0625   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -9.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -3.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4542   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -3.1500    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.7667   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -6.0417    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  3  2  0     0  0
  6  5  1  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9 30  1  0     0  0
 10 21  1  0     0  0
 11 10  1  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14 13  2  0     0  0
 15 17  2  0     0  0
 16  4  1  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19 11  1  0     0  0
 20  7  1  0     0  0
 21 26  1  0     0  0
 22 25  1  0     0  0
 23 16  2  0     0  0
 24 11  2  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27 16  1  0     0  0
 28  8  1  0     0  0
 29 35  1  0     0  0
 30 36  2  0     0  0
 31 15  1  0     0  0
 32 23  1  0     0  0
 33 19  1  0     0  0
 34 32  1  0     0  0
 35 33  2  0     0  0
 36 33  1  0     0  0
 37 13  1  0     0  0
 10 22  1  0     0  0
 20 27  1  0     0  0
 28 32  2  0     0  0
 15  5  1  0     0  0
  6 14  1  0     0  0
 29  9  2  0     0  0
M  CHG  2   9   1  18  -1
M  END

><pIC50 value against TTDC00065>
8.23657200643706

><pIC50 value against TTDR00716>
8.23657200643706

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    3.5417    1.2625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3625   -0.5375    0.0000 N   0  3  0  0  0  0           0  0  0
    4.0792    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4542   -0.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4500   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    1.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0625   -0.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    2.7417    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    2.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    1.9333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2 22  1  0     0  0
  3  1  1  0     0  0
  1  4  1  6     0  0
  5 16  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14 15  1  0     0  0
 15  4  1  0     0  0
 16 17  1  0     0  0
 17  4  1  0     0  0
 18  8  1  0     0  0
 19  6  2  0     0  0
 20  8  1  0     0  0
 21 12  1  0     0  0
 22 29  2  0     0  0
 23 28  1  0     0  0
 24 26  1  0     0  0
 25 13  1  0     0  0
 26  9  2  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 25  1  0     0  0
 30 10  2  0     0  0
 31 12  1  0     0  0
 32 31  2  0     0  0
 21 20  1  0     0  0
  5 14  1  0     0  0
 30 32  1  0     0  0
 18 24  2  0     0  0
 23  2  2  0     0  0
M  CHG  2   2   1  11  -1
M  END

><pIC50 value against TTDC00065>
6.30980391997149

><pIC50 value against TTDR00716>
6.30980391997149

$$$$

          11280715022D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -1.6625   -1.1042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3750   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250    1.5708    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6708   -1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8458   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.6208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6417   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0000   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4500    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9375   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    2.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1750    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8 11  3  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11 19  1  0     0  0
 12  3  1  0     0  0
 13  1  1  0     0  0
 14  3  2  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 23  2  0     0  0
 20 13  1  0     0  0
 21 12  1  0     0  0
 22 24  2  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 21  1  0     0  0
 27 26  2  0     0  0
 28 26  1  0     0  0
 29 28  2  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
  5  9  1  0     0  0
 22 19  1  0     0  0
 15  4  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.66154350639539

><pIC50 value against TTDR00716>
7.66154350639539

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    4.5167   -0.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4125   -2.0750    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1042    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -0.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4167   -1.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4167   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167   -1.9042    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6417    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    0.6708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4542   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
  2 22  1  0     0  0
  3  1  1  0     0  0
  1  4  1  1     0  0
  5 16  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14 15  1  0     0  0
 15  4  1  0     0  0
 16 17  1  0     0  0
 17  4  1  0     0  0
 18  8  1  0     0  0
 19  6  2  0     0  0
 20  8  1  0     0  0
 21 12  1  0     0  0
 22 29  2  0     0  0
 23 28  1  0     0  0
 24 26  1  0     0  0
 25 13  1  0     0  0
 26  9  2  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 25  1  0     0  0
 30 10  2  0     0  0
 31 12  1  0     0  0
 32 31  2  0     0  0
 21 20  1  0     0  0
  5 14  1  0     0  0
 30 32  1  0     0  0
 18 24  2  0     0  0
 23  2  2  0     0  0
M  CHG  2   2   1  11  -1
M  END

><pIC50 value against TTDC00065>
5.92081875395237

><pIC50 value against TTDR00716>
5.92081875395237

$$$$

          11280715362D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.6125   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -6.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -3.6625    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0417   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7292   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -3.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -1.5917    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -1.1875    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  8  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 10  3  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  2  2  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18 12  2  0     0  0
 19 25  2  0     0  0
 20  9  1  0     0  0
 21 12  1  0     0  0
 14 22  1  1     0  0
 23 27  1  0     0  0
 24  7  2  0     0  0
 25 20  1  0     0  0
 26 33  2  0     0  0
 27 22  1  0     0  0
 28 17  1  0     0  0
 29 17  2  0     0  0
 30 23  1  0     0  0
 31 20  2  0     0  0
 32 24  1  0     0  0
 33 31  1  0     0  0
 34 32  2  0     0  0
 16 13  2  0     0  0
 34 29  1  0     0  0
 19 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.44369749923271

><pIC50 value against TTDR00716>
8.44369749923271

$$$$

  SciTegic01161211223D

 38 42  0  0  0  0            999 V2000
    0.9511   -8.6697    0.0000 N   0  0
    1.2126   -9.4507    0.0000 C   0  0
    2.0376   -9.4455    0.0000 C   0  0
    2.2876   -8.6592    0.0000 C   0  0  2  0  0  0
    1.6170   -8.1786    0.0000 C   0  0
    1.6114   -7.3536    0.0000 O   0  0
    3.0706   -8.3992    0.0000 N   0  0
    3.6872   -8.9473    0.0000 C   0  0
    3.6945   -9.7740    0.0000 C   0  0
    3.0335  -10.2662    0.0000 N   0  0
    3.3014  -11.0465    0.0000 C   0  0
    4.1264  -11.0328    0.0000 N   0  0
    4.3681  -10.2440    0.0000 C   0  0
    2.2453  -10.0224    0.0000 C   0  0
    1.6401  -10.5831    0.0000 C   0  0
    0.8521  -10.3354    0.0000 C   0  0
    0.2473  -10.8953    0.0000 C   0  0
    0.4300  -11.7007    0.0000 C   0  0
    1.2230  -11.9432    0.0000 C   0  0
    1.8245  -11.3817    0.0000 C   0  0
   -0.1756  -12.2583    0.0000 C   0  0
   -0.7801  -12.8198    0.0000 N   0  0
   -1.9014   -8.6750    0.0000 C   0  0
   -1.9026   -9.5023    0.0000 C   0  0
   -1.1878   -9.9152    0.0000 C   0  0
   -0.4713   -9.5019    0.0000 C   0  0
   -0.4742   -8.6713    0.0000 C   0  0
   -1.1896   -8.2622    0.0000 C   0  0
    0.2387   -8.2561    0.0000 C   0  0
    3.2369   -7.5911    0.0000 C   0  0
    4.0199   -7.3312    0.0000 C   0  0
    4.1824   -6.5252    0.0000 C   0  0
    4.9643   -6.2620    0.0000 C   0  0
    5.5782   -6.8093    0.0000 C   0  0
    6.3595   -6.5467    0.0000 C   0  0
    6.5231   -5.7372    0.0000 C   0  0
    5.8993   -5.1908    0.0000 C   0  0
    5.1205   -5.4563    0.0000 C   0  0
  8  9  1  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
  4  5  1  0
  5  1  1  0
 21 22  3  0
 18 21  1  0
  5  6  2  0
 23 24  2  0
 10 11  1  0
 24 25  1  0
 11 12  2  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 13  9  2  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 27 29  1  0
 29  1  1  0
 10 14  1  0
  7 30  1  0
  4  7  1  1
 30 31  1  0
 14 15  1  0
 32 31  1  0
  2  3  1  0
 32 33  1  0
 15 16  2  0
 33 34  2  0
  7  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
  3  4  1  0
 36 37  1  0
 17 18  2  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00065>
7.82390874094432

><pIC50 value against TTDR00716>
7.82390874094432

$$$$

          11280715262D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    2.3292   -5.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9792   -4.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6792   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -3.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6292   -5.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0042   -6.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -3.9167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3917   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2583   -4.9917    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6 11  1  0     0  0
  7 13  2  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10 12  2  0     0  0
 11  2  1  0     0  0
 12 17  1  0     0  0
 13  6  1  0     0  0
 14  4  1  0     0  0
 15 10  1  0     0  0
 16 18  2  0     0  0
 17  8  1  0     0  0
 18  6  1  0     0  0
 19 12  1  0     0  0
 20  9  2  0     0  0
 21 24  1  0     0  0
 22 10  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
  5  4  1  0     0  0
 23 14  2  0     0  0
  7 16  1  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.26760624017703

><pIC50 value against TTDR00716>
5.26760624017703

$$$$

          11280715352D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -0.3208   -0.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2667    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6250   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -5.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2125    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2 25  1  0     0  0
  3  1  1  0     0  0
  4 20  1  0     0  0
  5 18  1  0     0  0
  6 13  2  0     0  0
  7 16  1  0     0  0
  8 23  2  0     0  0
  9  8  1  0     0  0
 10  5  3  0     0  0
 11 24  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14 28  2  0     0  0
 15 17  3  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18 30  2  0     0  0
 19  3  2  0     0  0
 20  7  1  0     0  0
 21  1  1  0     0  0
 22  9  1  0     0  0
 23 27  1  0     0  0
 24 22  1  0     0  0
 25 29  1  0     0  0
 26  4  2  0     0  0
 27 21  1  0     0  0
 28 33  1  0     0  0
 29  7  1  0     0  0
 30 32  1  0     0  0
 31 10  1  0     0  0
 32 22  2  0     0  0
 33 27  2  0     0  0
 34 31  2  0     0  0
 35 31  1  0     0  0
 36 35  2  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
  6 19  1  0     0  0
 14  8  1  0     0  0
  2  4  1  0     0  0
 11 12  1  0     0  0
 18 11  1  0     0  0
 38 37  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.27245874297144

><pIC50 value against TTDR00716>
6.19044028536473

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    5.1792    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500    1.7708    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7542    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    0.5958    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4667   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    0.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0042    1.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000    2.6083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4083    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8125    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500    3.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.9250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4792   -2.7625    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3375   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  7  1  0     0  0
  9  4  1  0     0  0
 10 14  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 12  3  0     0  0
 16  8  1  0     0  0
 17 21  3  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 29  1  0     0  0
 22  5  2  0     0  0
 23 10  1  0     0  0
 24 26  2  0     0  0
 25  9  2  0     0  0
 26 25  1  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 34  1  0     0  0
 30  2  1  0     0  0
 31 20  1  0     0  0
 32 24  1  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35  8  1  0     0  0
  3  2  1  0     0  0
 24 20  1  0     0  0
 33 29  2  0     0  0
 16 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.95860731484177

><pIC50 value against TTDR00716>
8.95860731484177

$$$$

          11280715252D 1   1.00000     0.00000     0

 39 44  0     1  0            999 V2000
    5.9917   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3917   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -4.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667  -10.4000    0.0000 N   0  3  0  0  0  0           0  0  0
    5.2542   -6.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5125   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -5.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9625  -11.2250    0.0000 O   0  5  0  0  0  0           0  0  0
    4.3250   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8375   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -9.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625   -3.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.9667   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.6292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7 28  1  0     0  0
  8 22  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  2  1  0     0  0
 12 11  2  0     0  0
 13 14  2  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16  3  1  1     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19 10  1  0     0  0
 20  6  1  0     0  0
 21 25  1  0     0  0
 22 26  1  0     0  0
 23 10  2  0     0  0
 24 20  1  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 31  1  0     0  0
 28 32  2  0     0  0
 29 13  1  0     0  0
 30 19  1  0     0  0
 31 30  2  0     0  0
 32 30  1  0     0  0
 33 11  1  0     0  0
 34 15  1  0     0  0
 35 18  2  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
 38 36  1  0     0  0
  3 39  1  6     0  0
 24 18  1  0     0  0
 13  4  1  0     0  0
  5 12  1  0     0  0
  8 21  1  0     0  0
 34 37  2  0     0  0
 27  7  2  0     0  0
M  CHG  2   7   1  17  -1
M  END

><pIC50 value against TTDC00065>
7.18708664335714

><pIC50 value against TTDR00716>
7.18708664335714

$$$$

          11280715222D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 12  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14 11  2  0     0  0
 15 13  2  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  6  1  0     0  0
 19  9  2  0     0  0
  5 20  1  6     0  0
 21 14  1  0     0  0
 22 26  2  0     0  0
 23 14  1  0     0  0
 24  2  1  0     0  0
 25 20  1  0     0  0
 26 31  1  0     0  0
 27 30  2  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30 25  1  0     0  0
 31 25  2  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
  6  3  1  0     0  0
 21 18  2  0     0  0
 22 27  1  0     0  0
 10 15  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.41680122603138

><pIC50 value against TTDR00716>
6.41680122603138

$$$$

          11280715312D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    5.8792   -3.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6417   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5292   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6042   -5.9125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7542   -5.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7125   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -5.5375    0.0000 O   0  5  0  0  0  0           0  0  0
    7.6542   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -4.1792    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6125   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -2.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8375   -2.0542    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.1792   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  1  6  1  1     0  0
  7  3  2  0     0  0
  8 27  2  0     0  0
  9 19  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 14  2  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21  5  1  0     0  0
 22 11  2  0     0  0
 23 10  2  0     0  0
 24 11  1  0     0  0
 25  7  1  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28  4  1  0     0  0
 29 22  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
  9 20  1  0     0  0
 24 21  1  0     0  0
 29 25  2  0     0  0
 16 12  1  0     0  0
  8 26  1  0     0  0
M  CHG  2   8   1  13  -1
M  END

><pIC50 value against TTDC00065>
8.74472749489669

><pIC50 value against TTDR00716>
8.74472749489669

$$$$

          11280715392D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    3.9792   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2292   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5167   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5667   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.1292    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  6  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  5  1  0     0  0
 14  4  2  0     0  0
 15 20  1  0     0  0
 16 13  1  0     0  0
 17  7  2  0     0  0
 18  8  2  0     0  0
 19 23  1  0     0  0
 20 24  2  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 25 17  1  0     0  0
 26 25  2  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
  8  3  1  0     0  0
 18 26  1  0     0  0
 11 10  1  0     0  0
 28 29  2  0     0  0
 19 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.76700388960785

><pIC50 value against TTDR00716>
6.76700388960785

$$$$

          11280715002D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    0.9042   -7.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6167   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -7.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167  -13.6917    0.0000 N   0  3  0  0  0  0           0  0  0
    1.7250   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -9.9875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9625  -10.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -8.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7375  -14.5167    0.0000 O   0  5  0  0  0  0           0  0  0
    2.4875   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875  -11.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -9.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -9.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542  -11.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3375   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292  -13.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917  -13.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -8.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7000  -12.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -6.6917    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.4167  -12.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875  -12.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -7.9167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5 27  2  0     0  0
  6  2  2  0     0  0
  7 17  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14  9  2  0     0  0
 15  8  1  0     0  0
 16  6  1  0     0  0
 17 25  1  0     0  0
 18 24  1  0     0  0
 19 10  2  0     0  0
 20  8  2  0     0  0
 21 10  1  0     0  0
 22 14  1  0     0  0
 23  4  1  0     0  0
 24 11  1  0     0  0
 25 11  1  0     0  0
 26 32  2  0     0  0
 27 33  1  0     0  0
 28 19  1  0     0  0
 29  9  1  0     0  0
 30 15  1  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 33 30  2  0     0  0
 34 22  1  0     0  0
 35 29  1  0     0  0
  1 36  1  6     0  0
 18  7  1  0     0  0
 21 16  1  0     0  0
 28 23  2  0     0  0
 13 22  2  0     0  0
  5 26  1  0     0  0
M  CHG  2   5   1  12  -1
M  END

><pIC50 value against TTDC00065>
8.44369749923271

><pIC50 value against TTDR00716>
8.44369749923271

$$$$

          11280715272D 1   1.00000     0.00000     0

 32 37  0     1  0            999 V2000
    9.6125   -0.5292    0.0000 S   0  0  0  0  0  0           0  0  0
   10.2625   -0.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9667   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9542    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625    0.5958    0.0000 C   0  0  1  0  0  0           0  0  0
   11.5292    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5375    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6917    1.5583    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9125   -1.2792    0.0000 N   0  0  3  0  0  0           0  0  0
   12.9542    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2875   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2167    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7917    3.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6875    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1792    3.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1250    3.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2667    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7417    4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542    2.0208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6667    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -0.5250    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  7  2  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8 11  2  0     0  0
  9  4  1  0     0  0
 10 25  1  0     0  0
 11 22  1  0     0  0
 12 19  1  0     0  0
 13  8  1  0     0  0
 14 20  2  0     0  0
 15  9  2  0     0  0
 16 13  2  0     0  0
  6 17  1  1     0  0
 18  3  1  0     0  0
  2 19  1  1     0  0
 20 12  1  0     0  0
 21  5  1  0     0  0
 22 10  2  0     0  0
 23 15  1  0     0  0
 24 16  1  0     0  0
 25 17  1  0     0  0
 26 28  2  0     0  0
 27 23  1  0     0  0
 28 12  1  0     0  0
 29 18  2  0     0  0
 30  7  1  0     0  0
 31 29  1  0     0  0
 32 29  1  0     0  0
  6  5  1  0     0  0
 31 21  2  0     0  0
 14 26  1  0     0  0
  8  4  1  0     0  0
 16 15  1  0     0  0
 27 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.85387196432176

><pIC50 value against TTDR00716>
5.60205999132796

$$$$

          11280715502D 1   1.00000     0.00000     0

 43 48  0     0  0            999 V2000
    7.8479    1.1174    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0350    0.3096    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8268    0.0718    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4469    1.6793    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4307    0.6403    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2385    1.4428    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7492    2.1034    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1927    0.2868    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5775    2.1177    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1012    1.4718    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9294    0.6614    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5483    0.1076    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3350    0.3664    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5061    1.1827    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8852    1.7312    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1927   -0.5372    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4882   -0.9546    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4947   -1.7767    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2190   -2.1790    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9284   -1.7548    0.0000 C   0  0  3  0  0  0           0  0  0
   10.9162   -0.9332    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2190   -3.0030    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9353   -3.4181    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0607    1.3546    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.2873    1.4437    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.6394   -2.1669    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6394   -2.9888    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3599   -1.7517    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0722   -2.1622    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7847   -1.7493    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4921   -2.1651    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2070   -1.7553    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2092   -0.9300    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4914   -0.5169    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7809   -0.9303    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5092   -3.4162    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5121   -4.2402    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7999   -4.6546    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0882   -4.2419    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3781   -4.6530    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3768   -5.4773    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0918   -5.8890    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8080   -5.4763    0.0000 C   0  0  0  0  0  0           0  0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 36 37  1  0     0  0
 19 20  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
 38 43  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.69897000433602

><pIC50 value against TTDR00716>
7.69897000433602

$$$$

          11280714582D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    6.9042   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -3.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1792   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -3.2667    0.0000 C   0  0  2  0  0  0           0  0  0
    9.0417   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9042   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7542   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -3.6667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1792   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -1.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -0.7792    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  5  1  0     0  0
  7  4  2  0     0  0
  8 10  1  0     0  0
  9  1  2  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
  5 13  1  1     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 14 16  1  1     0  0
 17 25  1  0     0  0
 18  3  2  0     0  0
 19  2  1  0     0  0
 20 27  1  0     0  0
 21  4  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 24 21  2  0     0  0
 25 14  1  0     0  0
 26 24  1  0     0  0
 27 13  1  0     0  0
 28 20  1  0     0  0
 22  7  1  0     0  0
 26 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.67778070526608

><pIC50 value against TTDR00716>
6.67778070526608

$$$$

          11280714582D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    6.9042   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -3.2667    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9042   -2.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3417   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -3.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7542   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3292   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -3.6667    0.0000 S   0  0  0  0  0  0           0  0  0
    8.5917   -1.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  6  1  0     0  0
  7 15  1  1     0  0
 13 16  1  1     0  0
 17 24  1  0     0  0
 18 26  1  0     0  0
 19  4  1  0     0  0
 20  2  1  0     0  0
 21 22  1  0     0  0
 22 20  2  0     0  0
 23 19  2  0     0  0
 24 13  1  0     0  0
 25 23  1  0     0  0
 26 15  1  0     0  0
 27 18  1  0     0  0
 21  5  2  0     0  0
 25 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.31875876262441

><pIC50 value against TTDR00716>
8.31875876262441

$$$$

          11280715342D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    6.7417   -5.1625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3167   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -7.6000    0.0000 N   0  3  0  0  0  0           0  0  0
    6.6917   -7.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6667   -8.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -6.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8542   -6.7750    0.0000 O   0  5  0  0  0  0           0  0  0
    8.2042   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -9.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -9.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -8.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -6.1375    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.7792   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4292   -4.3500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.5542   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -4.6250    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.5292   -8.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -9.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  2  2  0     0  0
  7 22  2  0     0  0
  8 19  1  0     0  0
  9  8  1  0     0  0
 10  3  2  0     0  0
 11  5  2  0     0  0
  1 12  1  1     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 14  2  0     0  0
 17  6  1  0     0  0
 18 26  1  0     0  0
 19 27  1  0     0  0
 20 10  1  0     0  0
 21  9  2  0     0  0
 22 24  1  0     0  0
 23 10  1  0     0  0
 24 15  1  0     0  0
 25  4  2  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28  5  1  0     0  0
 29 20  2  0     0  0
 30 16  1  0     0  0
 31 33  2  0     0  0
 32 29  1  0     0  0
 33 34  1  0     0  0
 34 24  2  0     0  0
 18  8  1  0     0  0
 23 17  1  0     0  0
 29 25  1  0     0  0
 16 11  1  0     0  0
  7 31  1  0     0  0
M  CHG  2   7   1  13  -1
M  END

><pIC50 value against TTDC00065>
8.08618614761628

><pIC50 value against TTDR00716>
8.08618614761628

$$$$

          11280715372D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    8.7167   -2.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1875   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8625   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4000   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -5.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8875   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8917   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4500   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8375   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.8917    0.0000 F   0  0  0  0  0  0           0  0  0
   10.3917   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -0.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6875   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 21  1  0     0  0
  5 17  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11 18  3  0     0  0
 12  8  2  0     0  0
 13  6  1  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 15  1  0     0  0
 17  4  2  0     0  0
 18 25  1  0     0  0
 19 12  1  0     0  0
 20  3  1  0     0  0
 21 13  1  0     0  0
 22  2  2  0     0  0
 23  8  1  0     0  0
 24 28  1  0     0  0
 25 31  2  0     0  0
 26 20  1  0     0  0
 27 12  1  0     0  0
 28 23  2  0     0  0
 29 24  1  0     0  0
 30 32  2  0     0  0
 31 33  1  0     0  0
 32 26  1  0     0  0
 33 26  2  0     0  0
 34 16  2  0     0  0
 35 15  2  0     0  0
 36 35  1  0     0  0
 37 36  2  0     0  0
 14 16  1  0     0  0
 34 37  1  0     0  0
 24 19  2  0     0  0
  5 10  2  0     0  0
 30 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.25963731050576

><pIC50 value against TTDR00716>
7.25963731050576

$$$$

          11280715292D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    0.4667   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9250   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -3.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4167   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8250    0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 14  1  0     0  0
  5  7  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 11  3  0     0  0
  9  2  2  0     0  0
 10  6  1  0     0  0
 11 20  1  0     0  0
 12 23  2  0     0  0
 13  1  1  0     0  0
 14 19  2  0     0  0
 15  2  1  0     0  0
 16  4  1  0     0  0
 17 15  1  0     0  0
 18  6  2  0     0  0
 19 17  1  0     0  0
 20 25  2  0     0  0
 21 13  1  0     0  0
 22 10  1  0     0  0
 23 19  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 21  1  0     0  0
 27 21  2  0     0  0
 28 22  1  0     0  0
 29 16  1  0     0  0
 30 16  2  0     0  0
 31 28  1  0     0  0
 32 28  2  0     0  0
 33 30  1  0     0  0
 34 29  2  0     0  0
 35 32  1  0     0  0
 36 31  2  0     0  0
 37 33  2  0     0  0
 38 35  2  0     0  0
  9  5  1  0     0  0
 24 20  1  0     0  0
  4  3  2  0     0  0
 37 34  1  0     0  0
 36 38  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.19382002601611

><pIC50 value against TTDR00716>
6.19382002601611

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    2.6417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7042   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 16  1  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8 11  3  0     0  0
  9  5  2  0     0  0
 10  3  2  0     0  0
 11 21  1  0     0  0
 12  2  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  1  2  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 20 18  1  1     0  0
 19 14  1  0     0  0
 20 12  1  0     0  0
 21 25  1  0     0  0
 22 13  1  0     0  0
 23  3  1  0     0  0
 24 26  1  0     0  0
 25 27  2  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 30  1  0     0  0
 29 10  1  0     0  0
 30 23  2  0     0  0
 20 19  1  0     0  0
 28 17  2  0     0  0
  6  7  2  0     0  0
 21 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7

><pIC50 value against TTDR00716>
7

$$$$

          11280715362D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    3.3042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0250   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    2.0375    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2583   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    2.4333    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  2  1  0     0  0
  5  1  1  0     0  0
  6 11  2  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  2  2  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17 23  2  0     0  0
 18 12  2  0     0  0
 19 18  1  0     0  0
 20  7  1  0     0  0
  9 21  1  1     0  0
 22 14  1  0     0  0
 23  8  1  0     0  0
 24 28  1  0     0  0
 25 14  1  0     0  0
 26  5  2  0     0  0
 27 17  1  0     0  0
 28 21  1  0     0  0
 29 15  1  0     0  0
 30 15  2  0     0  0
 31 24  1  0     0  0
 32 26  1  0     0  0
 33 32  2  0     0  0
 10 19  2  0     0  0
 30 33  1  0     0  0
 27 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.53760200210104

><pIC50 value against TTDR00716>
9.53760200210104

$$$$

          11280714542D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.4417   -1.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4417   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1417   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5875   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -0.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5875   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -0.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.4958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1917   -3.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9 11  1  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12 15  1  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15  6  2  0     0  0
 16  7  2  0     0  0
 17  8  1  0     0  0
 18  2  2  0     0  0
 19  9  2  0     0  0
 20 13  2  0     0  0
 21  8  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24  5  1  0     0  0
 25 20  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 23  2  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 10  1  0     0  0
 32 13  1  0     0  0
 33 32  2  0     0  0
 34 33  1  0     0  0
  7  5  1  0     0  0
 34 25  2  0     0  0
 16 19  1  0     0  0
 26 27  2  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.18708664335714

><pIC50 value against TTDR00716>
8.18708664335714

$$$$

          11280715142D 1   1.00000     0.00000     0

 25 25  0     1  0            999 V2000
    3.2625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2667   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6917   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    8.9792   -0.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2625   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -0.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4125   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    0.9833    0.0000 S   0  0  0  0  0  0           0  0  0
    9.6917   -2.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5417    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  2  2  0     0  0
 11  5  2  0     0  0
 12 13  1  0     0  0
 13 15  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16  5  1  0     0  0
  7 17  1  6     0  0
 18 20  1  0     0  0
 19 22  1  0     0  0
  6 20  1  1     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23  9  2  0     0  0
 24 21  2  0     0  0
 25 19  1  0     0  0
 13 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.48148606012211

><pIC50 value against TTDR00716>
5.48148606012211

$$$$

          11280715432D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.8667    0.1208    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2750   -1.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1542    0.5333    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4375    0.1250    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9875    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -3.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5542    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2833   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8500    0.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1500   -0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4208    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15 19  3  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  5  2  0     0  0
 19 24  1  0     0  0
 20  6  2  0     0  0
 21  3  1  0     0  0
 22  7  2  0     0  0
 23 26  1  0     0  0
 24 22  1  0     0  0
 25 24  2  0     0  0
 26  9  2  0     0  0
 27 21  1  0     0  0
 28  8  1  0     0  0
 29  9  1  0     0  0
 30 33  1  0     0  0
 31 27  1  0     0  0
 32 27  2  0     0  0
 33 29  2  0     0  0
 34 31  2  0     0  0
 35 32  1  0     0  0
 36 35  2  0     0  0
 30 23  2  0     0  0
  6  2  1  0     0  0
 36 34  1  0     0  0
 25 20  1  0     0  0
 10 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.04575749056067

><pIC50 value against TTDR00716>
9.04575749056067

$$$$

          11280714492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    5.7667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7500   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 11  2  0     0  0
 11  3  1  0     0  0
 12 17  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15  4  2  0     0  0
 16 12  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19  8  1  0     0  0
 20 13  2  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 25 23  1  0     0  0
 26 24  2  0     0  0
 27 26  1  0     0  0
 20 15  1  0     0  0
 18 12  1  0     0  0
 10  2  1  0     0  0
 25 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.88605664769316

><pIC50 value against TTDR00716>
5.46852108295775

$$$$

          11280715122D 1   1.00000     0.00000     0

 44 49  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3042   -8.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -6.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.9042   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -7.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8917   -8.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8 29  1  0     0  0
  9  2  2  0     0  0
 10 25  1  0     0  0
 11 10  1  0     0  0
 12 15  2  0     0  0
 13  4  1  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
  1 17  1  1     0  0
 18 36  1  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 11  1  0     0  0
 22  3  2  0     0  0
 23  9  1  0     0  0
 24 33  1  0     0  0
 25 34  1  0     0  0
 26 13  2  0     0  0
 27 11  2  0     0  0
 28 42  1  0     0  0
 29 43  1  0     0  0
 30 13  1  0     0  0
 31 14  2  0     0  0
 32  6  1  0     0  0
 33 17  1  0     0  0
 34 17  1  0     0  0
 35  7  1  0     0  0
 36  5  2  0     0  0
 37 14  1  0     0  0
 38 18  2  0     0  0
 39 26  1  0     0  0
 40 21  1  0     0  0
 41 20  1  0     0  0
 42 40  1  0     0  0
 43 40  1  0     0  0
 44 39  1  0     0  0
 10 24  1  0     0  0
 30 23  1  0     0  0
 32 39  2  0     0  0
 20 16  1  0     0  0
  8 28  1  0     0  0
 38 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.65757731917779

><pIC50 value against TTDR00716>
8.65757731917779

$$$$

          11280715392D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    6.7000   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5542   -4.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5417   -4.2917    0.0000 N   0  3  0  0  0  0           0  0  0
    7.2167   -5.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6625   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -3.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9667   -3.8625    0.0000 O   0  5  0  0  0  0           0  0  0
    6.2542   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -1.8417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6417   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4 22  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 19  1  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  8  1  0     0  0
 13  4  1  0     0  0
 14  1  2  0     0  0
 15  8  2  0     0  0
 16  3  1  0     0  0
 17  3  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 26  2  0     0  0
 23 25  1  0     0  0
 24 15  1  0     0  0
 25 11  2  0     0  0
 26 11  1  0     0  0
 27 28  1  0     0  0
 28 10  2  0     0  0
 29 27  1  0     0  0
 30  5  1  0     0  0
 31  5  1  0     0  0
 32 12  2  0     0  0
 33 15  1  0     0  0
 34 33  2  0     0  0
 18  7  1  0     0  0
 23  4  2  0     0  0
 24 21  1  0     0  0
 32 34  1  0     0  0
 20 27  2  0     0  0
M  CHG  2   4   1  13  -1
M  END

><pIC50 value against TTDC00065>
5.65757731917779

><pIC50 value against TTDR00716>
5.65757731917779

$$$$

          11280715022D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    2.7667   -2.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0542   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -3.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4417   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -1.1375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8500   -4.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 16  1  0     0  0
  7  2  2  0     0  0
  8 10  1  0     0  0
  9 12  3  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 19  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 17  1  0     0  0
 16 18  1  0     0  0
 17  8  1  0     0  0
 18  8  1  0     0  0
 19 23  2  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22 24  2  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 21  1  0     0  0
 27  4  1  0     0  0
 28 26  2  0     0  0
 29 26  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
  7  3  1  0     0  0
 22 19  1  0     0  0
 15  6  1  0     0  0
 32 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.72124639904717

><pIC50 value against TTDR00716>
7.72124639904717

$$$$

          11280714452D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    3.7667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -0.3750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9125    1.2708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6250    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6250    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    1.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6292   -0.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333    0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2333    2.5208    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4875   -2.4417    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5208    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917    2.0958    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  6  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  3  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  5  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14  7  1  0     0  0
 15 17  1  0     0  0
 16  5  1  0     0  0
 17 12  1  0     0  0
  6 18  1  6     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 15  1  0     0  0
 23 18  1  0     0  0
 24 10  2  0     0  0
 25 10  1  0     0  0
 26 21  1  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 28  1  0     0  0
 13  8  1  0     0  0
 29 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.30102999566398

><pIC50 value against TTDR00716>
9.30102999566398

$$$$

          11280715132D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    6.4167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    1.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    1.3083    0.0000 C   0  0  1  0  0  0           0  0  0
    7.8417    0.8958    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7042    1.3083    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4167    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5542    2.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    1.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7042    0.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2667    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    2.5458    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1167    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -1.1667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4167    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    3.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  4  2  0     0  0
  7 11  1  6     0  0
 12 22  1  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
  6 15  1  6     0  0
 16 19  1  0     0  0
 17 11  1  0     0  0
 18 20  1  0     0  0
  5 19  1  1     0  0
 20 15  1  0     0  0
 21  7  1  0     0  0
 22 26  1  0     0  0
 23 18  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 21  1  0     0  0
 27 25  2  0     0  0
 28 24  1  0     0  0
 29 27  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.74472749489669

><pIC50 value against TTDR00716>
7.74472749489669

$$$$

          11280715392D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -0.7333    0.5708    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0792   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -0.8875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6333   -0.0167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4500   -1.2000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3500   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4708    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4042    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1375    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500    1.5583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.2708    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4500    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 22  1  0     0  0
  1  5  1  0     0  0
  6 16  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13  7  1  0     0  0
 14 15  1  0     0  0
 15  5  1  0     0  0
 16 17  1  0     0  0
 17  5  1  0     0  0
 18  2  2  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21 29  1  0     0  0
 22 30  1  0     0  0
 23  9  1  0     0  0
 24  2  1  0     0  0
 25 12  1  0     0  0
 26 27  1  0     0  0
 27 10  2  0     0  0
 28 13  1  0     0  0
 29 28  1  0     0  0
 30 28  1  0     0  0
 31 26  1  0     0  0
 32 11  2  0     0  0
 33 12  1  0     0  0
 34 24  1  0     0  0
 35 34  1  0     0  0
 36 33  2  0     0  0
 37 35  1  0     0  0
 25 23  1  0     0  0
  6 14  1  0     0  0
 36 32  1  0     0  0
 26 19  2  0     0  0
  4 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.05551732784983

><pIC50 value against TTDR00716>
6.05551732784983

$$$$

          11280715492D 1   1.00000     0.00000     0

 43 48  0     0  0            999 V2000
   -0.6461    2.2053    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1928    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2546    0.3926    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6809    1.5423    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4931    0.7387    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0944    0.1762    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8838    0.4162    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0684    1.2238    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4656    1.7828    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9955    0.7577    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1660    1.5660    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9498    1.8210    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5638    1.2687    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3888    0.4581    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6052    0.2069    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3488    1.5225    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.8568    1.4670    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2646   -0.4323    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9855   -0.8370    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9974   -1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2899   -2.0833    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4313   -1.6808    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4451   -0.8533    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1393   -2.1044    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1264   -2.9293    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8601   -1.7031    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5681   -2.1267    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2889   -1.7253    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9953   -2.1529    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7156   -1.7522    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7290   -0.9264    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0160   -0.5029    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2986   -0.9060    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3031   -2.9082    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0240   -3.3093    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4047   -3.3321    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7318   -2.8854    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4528   -3.2865    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1567   -2.8602    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8771   -3.2605    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8907   -4.0863    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1779   -4.5101    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4604   -4.1073    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  4  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  5  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  1 11  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  5  6  1  0     0  0
 28 29  2  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  6  7  2  0     0  0
 21 34  1  0     0  0
 13 16  1  0     0  0
 34 35  1  0     0  0
  5  3  1  0     0  0
 34 36  2  0     0  0
  8 17  1  0     0  0
 35 37  1  0     0  0
  7  8  1  0     0  0
 37 38  1  0     0  0
  3 18  1  0     0  0
 38 39  2  0     0  0
 18 19  1  0     0  0
 39 40  1  0     0  0
 10  3  1  0     0  0
 40 41  2  0     0  0
  8  9  2  0     0  0
 41 42  1  0     0  0
  9  4  1  0     0  0
 42 43  2  0     0  0
 43 38  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.52287874528034

><pIC50 value against TTDR00716>
7.52287874528034

$$$$

          11280715292D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    5.2042   -0.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1917   -1.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4750   -2.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7667   -1.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9875   -0.5542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0542   -2.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4917   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9125   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500    0.2208    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2000    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -2.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -0.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7667   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.4667    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  9  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14 18  1  0     0  0
 15 12  1  0     0  0
 16 10  2  0     0  0
 17 14  2  0     0  0
 18 13  1  0     0  0
 19  5  1  0     0  0
  1 20  1  1     0  0
 21 14  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
 24 19  1  0     0  0
 25 22  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 26  1  0     0  0
  8 11  1  0     0  0
  3  4  1  0     0  0
 10 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.92081875395237

><pIC50 value against TTDR00716>
5.92081875395237

$$$$

          11280714532D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    3.6417   -4.3375    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6375   -4.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6000   -4.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0792   -5.2292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1167   -5.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0792   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.8292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2125   -4.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1250   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0042   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0417   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6417   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0792   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -4.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1500   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15 18  1  0     0  0
 16  6  2  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19  8  1  0     0  0
  1 20  1  1     0  0
 21 15  1  0     0  0
  4 22  1  1     0  0
  7 23  1  1     0  0
 24 25  1  0     0  0
 25 19  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 28  1  0     0  0
 14 12  1  0     0  0
  3  5  1  0     0  0
 10  6  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.04575749056067

><pIC50 value against TTDR00716>
6.04575749056067

$$$$

          11280715102D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.6417   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -8.3292    0.0000 N   0  3  0  0  0  0           0  0  0
    4.9375   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -7.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4125   -4.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9417   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -6.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1667   -8.3292    0.0000 O   0  5  0  0  0  0           0  0  0
    3.8542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.3167    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5292   -8.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2542   -7.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -8.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -8.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -7.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -8.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -4.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0875   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 24  2  0     0  0
  5  2  2  0     0  0
  6 16  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  6  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 10  1  0     0  0
 16 20  1  0     0  0
 17 19  1  0     0  0
 18  9  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 18  1  0     0  0
 22  9  2  0     0  0
 23 26  2  0     0  0
 24 27  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 27 25  2  0     0  0
 28 29  1  0     0  0
 29 12  2  0     0  0
 30 28  1  0     0  0
 31 10  1  0     0  0
 32 13  2  0     0  0
 33 32  1  0     0  0
  6 17  1  0     0  0
 15  7  1  0     0  0
 33 31  2  0     0  0
 11 28  2  0     0  0
  4 23  1  0     0  0
M  CHG  2   4   1  14  -1
M  END

><pIC50 value against TTDC00065>
6.20760831050175

><pIC50 value against TTDR00716>
6.20760831050175

$$$$

          11280715032D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    4.3292   -1.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0125   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2792   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -1.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6500    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -6.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -0.0292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  1     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17  5  2  0     0  0
 18  7  1  0     0  0
 19 27  2  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22  8  2  0     0  0
 23 11  1  0     0  0
 24 21  1  0     0  0
 25  9  1  0     0  0
 26 29  2  0     0  0
 27 30  1  0     0  0
 28 10  2  0     0  0
 29 23  1  0     0  0
 30 23  2  0     0  0
 31 28  1  0     0  0
 18 20  1  0     0  0
 12  4  1  0     0  0
 31 25  2  0     0  0
 16 21  2  0     0  0
 26 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.30980391997149

><pIC50 value against TTDR00716>
6.30980391997149

$$$$

          11280715512D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    3.3073  -16.9229    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6111  -15.6872    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8055  -15.5097    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3876  -16.2210    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9351  -16.8383    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6912  -16.5083    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4178  -15.8604    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5954  -14.8627    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5630  -13.2160    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8540  -13.6463    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8726  -14.4690    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2855  -13.6160    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2998  -14.4384    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0178  -14.8355    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7223  -14.4115    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7041  -13.5860    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9855  -13.1926    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5573  -16.2184    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4755  -14.7535    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7575  -17.6441    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1398  -16.9361    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9867  -17.6897    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1788  -17.8780    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1140  -18.7196    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8742  -19.0279    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4145  -18.3973    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4026  -16.9262    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1201  -16.5189    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8294  -16.9412    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5463  -16.5347    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5529  -15.7087    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8366  -15.2911    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1225  -15.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2568  -16.9524    0.0000 C   0  0  3  0  0  0           0  0  0
   10.9666  -17.3614    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8447  -17.6603    0.0000 F   0  0  0  0  0  0           0  0  0
   10.6734  -16.2470    0.0000 F   0  0  0  0  0  0           0  0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  8 13  2  0     0  0
 30 34  1  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
 17 12  1  0     0  0
 34 36  1  0     0  0
  3  4  1  0     0  0
 34 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.76955107862173

><pIC50 value against TTDR00716>
8.76955107862173

$$$$

          11280714452D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    6.7042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -2.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -5.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5292   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -6.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -6.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -7.4000    0.0000 O   0  5  0  0  0  0           0  0  0
    1.2167   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -5.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -7.8250    0.0000 S   0  0  0  0  0  0           0  0  0
   10.0750   -8.4292    0.0000 Li  0  3  0  0  0  0           0  0  0
    4.0542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10 26  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  3  2  0     0  0
 14  1  2  0     0  0
 15  2  2  0     0  0
 16  9  1  0     0  0
 17  4  1  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 11 22  1  6     0  0
 23 28  1  0     0  0
 24 29  1  0     0  0
 26 23  1  0     0  0
 27  7  2  0     0  0
 28 20  1  0     0  0
 29 22  1  0     0  0
 30 19  1  0     0  0
 31 17  1  0     0  0
 32 17  2  0     0  0
 33 19  2  0     0  0
 34 24  1  0     0  0
 35 27  1  0     0  0
 36 31  2  0     0  0
 37 35  2  0     0  0
 38 32  1  0     0  0
 39 36  1  0     0  0
 13 21  1  0     0  0
 33 37  1  0     0  0
  4  8  2  0     0  0
 38 39  2  0     0  0
M  CHG  2  16  -1  25   1
M  END

><pIC50 value against TTDC00065>
8.22184874961636

><pIC50 value against TTDR00716>
8.22184874961636

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    0.5292    0.0208    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0167    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042    0.0208    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6167   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4 11  1  0     0  0
  5 16  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 10  3  0     0  0
  9  2  1  0     0  0
 10 17  1  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15  2  2  0     0  0
 16 20  1  0     0  0
 17 22  1  0     0  0
  9 18  1  6     0  0
 19 13  1  0     0  0
 20 18  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 19  2  0     0  0
 24 19  1  0     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 25  1  0     0  0
 28 26  2  0     0  0
 29 28  1  0     0  0
  9 12  1  0     0  0
 29 27  2  0     0  0
  4  7  2  0     0  0
 17 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.92081875395237

><pIC50 value against TTDR00716>
6.92081875395237

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
   -0.9583    0.5458    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4458    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6750   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5750   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7708    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6625    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    1.5333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3792   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  1     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8 21  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19  7  1  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22 11  1  0     0  0
 23 24  1  0     0  0
 24  9  2  0     0  0
 25 23  1  0     0  0
 26 28  1  0     0  0
 27  8  1  0     0  0
 28 30  1  0     0  0
 29 10  2  0     0  0
 30 22  1  0     0  0
 31 12  1  0     0  0
 32 31  2  0     0  0
 20 19  1  0     0  0
  4 16  1  0     0  0
 32 29  1  0     0  0
 17 23  2  0     0  0
 26  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.15490195998574

><pIC50 value against TTDR00716>
6.15490195998574

$$$$

  CDK    5/12/10,14:52

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.7861  -14.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849  -15.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997  -15.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2162  -15.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133  -14.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979  -13.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262  -13.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422  -14.3868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3552  -13.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712  -14.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1583  -15.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9660  -15.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3758  -14.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8214  -14.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893  -13.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737  -12.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5428  -11.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9281  -11.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1436  -11.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9774  -12.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5935  -12.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955  -13.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075  -12.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2054  -11.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891  -11.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736  -11.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792  -12.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0701  -15.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500  -16.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5273  -11.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9375  -10.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856  -10.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7693  -10.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -9.4521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0567  -10.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500   -9.8625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  1  1  0  0  0  0 
 24 25  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  3  0  0  0  0 
 14 10  1  0  0  0  0 
 19 30  1  0  0  0  0 
  5  7  1  0  0  0  0 
 30 31  3  0  0  0  0 
 14 15  1  0  0  0  0 
 25 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  1  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 33 36  1  0  0  0  0 
M  END

><pIC50 value against TTDC00065>
9.20760831050175

><pIC50 value against TTDR00716>
9.20760831050175

$$$$

          11280715082D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    5.0417   -1.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9000   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -2.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3000   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7875   -5.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.5000    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 18  1  0     0  0
  5 10  1  0     0  0
  6 16  1  0     0  0
  7  5  1  0     0  0
  8 12  1  0     0  0
  9  2  1  0     0  0
 10 27  2  0     0  0
 11  7  2  0     0  0
 12  3  1  0     0  0
 13 14  3  0     0  0
 14 11  1  0     0  0
 15  1  1  0     0  0
 16  4  2  0     0  0
 17 15  1  0     0  0
 18  8  1  0     0  0
 19  2  1  0     0  0
 20  1  1  0     0  0
 21 20  1  0     0  0
 22  7  1  0     0  0
 23 26  2  0     0  0
 24  3  2  0     0  0
 25 22  2  0     0  0
 26 29  1  0     0  0
 27 17  1  0     0  0
 28 11  1  0     0  0
 29 17  2  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 12 21  1  0     0  0
 10 23  1  0     0  0
  6  9  2  0     0  0
 25 19  1  0     0  0
 30 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.63827216398241

><pIC50 value against TTDR00716>
7.63827216398241

$$$$

          11280715342D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    5.1542   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6542   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -0.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5625   -0.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.5125   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  4  1  0     0  0
 14 18  1  0     0  0
 15 19  1  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22  3  2  0     0  0
 23  6  2  0     0  0
 24 17  2  0     0  0
 25 26  1  0     0  0
 26 13  2  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 29 22  1  0     0  0
 14  7  1  0     0  0
 20 21  1  0     0  0
 16 25  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.58502665202918

><pIC50 value against TTDR00716>
6.58502665202918

$$$$

          11280715272D 1   1.00000     0.00000     0

 23 26  0     1  0            999 V2000
    1.7000   -2.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0500   -2.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.4042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -3.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7250   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1250   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -0.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3500   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2458   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9 13  2  0     0  0
  5 10  1  1     0  0
 11  4  1  0     0  0
  1 12  1  1     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15  3  1  0     0  0
 16 15  2  0     0  0
 17 18  2  0     0  0
 18  8  1  0     0  0
 19  4  1  0     0  0
 20  6  1  0     0  0
 21  7  1  0     0  0
 22 20  2  0     0  0
 23 21  2  0     0  0
  6  7  2  0     0  0
  9 17  1  0     0  0
 23 22  1  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.95860731484178

><pIC50 value against TTDR00716>
5.95860731484178

$$$$

          11280715372D 1   1.00000     0.00000     0

 41 45  0     1  0            999 V2000
    5.6000   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -3.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1208   -4.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3042   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -3.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -3.9167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -3.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -4.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.7500    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1500   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -1.8667    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
   -2.5833   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -0.4417    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  9  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 21  1  0     0  0
  8  3  2  0     0  0
  9  7  2  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14  2  2  0     0  0
 15 11  2  0     0  0
 16  5  2  0     0  0
 17  1  2  0     0  0
 18  5  1  0     0  0
 19 10  2  0     0  0
 20 22  1  0     0  0
 21 20  1  0     0  0
 22 24  2  0     0  0
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 24 14  1  0     0  0
 25 10  1  0     0  0
 12 26  1  1     0  0
 27 31  1  0     0  0
 28 11  1  0     0  0
 29 28  2  0     0  0
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 31 26  1  0     0  0
 32 29  1  0     0  0
 33 18  2  0     0  0
 34 18  1  0     0  0
 35 23  1  0     0  0
 36 27  1  0     0  0
 37 30  2  0     0  0
 38 34  2  0     0  0
 39 33  1  0     0  0
 40 37  1  0     0  0
 41 38  1  0     0  0
 22 16  1  0     0  0
 41 39  2  0     0  0
  4  8  1  0     0  0
 32 23  2  0     0  0
 35 40  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.52287874528034

><pIC50 value against TTDR00716>
5.52287874528034

$$$$

          11280715492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   14.4613  -24.7929    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5534  -26.3563    0.0000 N   0  0  3  0  0  0           0  0  0
   12.3108  -26.0255    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2286  -25.2025    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4200  -25.0274    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0006  -25.7420    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0262  -26.4405    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7447  -26.0327    0.0000 N   0  0  3  0  0  0           0  0  0
   14.4601  -26.4476    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7487  -25.2055    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0341  -24.7861    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1797  -26.0354    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8906  -26.4494    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8894  -27.2778    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6031  -27.6972    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3191  -27.2840    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3204  -26.4524    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6052  -26.0413    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0351  -27.6980    0.0000 Br  0  0  0  0  0  0           0  0  0
   11.3794  -27.1606    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5959  -27.4119    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9884  -26.8561    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2057  -27.1070    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0311  -27.9119    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6454  -28.4655    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4258  -28.2118    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2467  -28.1683    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4636  -28.4206    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2108  -25.1247    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7611  -24.5122    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3485  -23.7996    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5433  -23.9718    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  3  4  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  2  3  1  0     0  0
 16 19  1  0     0  0
  8 10  1  0     0  0
  2 20  1  0     0  0
 10  1  1  0     0  0
 20 21  1  0     0  0
  4  5  1  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  6  2  1  0     0  0
 23 24  2  0     0  0
  9 12  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
  3  7  1  0     0  0
 27 28  3  0     0  0
 24 27  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
  5  6  2  0     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32  1  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.00305075150462

><pIC50 value against TTDR00716>
7.00305075150462

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -1.3708    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -0.0250    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0958    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458    0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1000    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708    1.2708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5417    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4500    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8000    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7500   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    3.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    3.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    3.6875    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  6  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 11  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10 13  3  0     0  0
 11  1  2  0     0  0
 12 15  3  0     0  0
 13 14  1  0     0  0
 14 19  2  0     0  0
 15 23  1  0     0  0
 16  2  1  0     0  0
 17  3  2  0     0  0
 18  8  1  0     0  0
 19 17  1  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22  2  1  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
 26  5  1  0     0  0
 27  8  2  0     0  0
 28 18  1  0     0  0
 29 18  2  0     0  0
 30 27  1  0     0  0
 31 30  2  0     0  0
  7  9  2  0     0  0
 24 23  2  0     0  0
 14  4  1  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.1417   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2542   -2.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6292   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167   -2.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.5542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5917   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 16  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9 12  3  0     0  0
 10  3  1  0     0  0
 11  4  2  0     0  0
 12 20  1  0     0  0
 10 13  1  1     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18  3  2  0     0  0
 19  8  1  0     0  0
 20 24  1  0     0  0
 21 15  1  0     0  0
 22 19  1  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27  8  2  0     0  0
 28 19  2  0     0  0
 29 27  1  0     0  0
 30 29  2  0     0  0
 10 17  1  0     0  0
 30 28  1  0     0  0
  5  7  2  0     0  0
 20 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.56863623584101

><pIC50 value against TTDR00716>
8.56863623584101

$$$$

  SciTegic01161211252D

 27 26  0  0  0  0            999 V2000
    9.9667   -2.9125    0.0000 P   0  0
    8.5417   -2.9125    0.0000 P   0  0
    9.2542   -3.3250    0.0000 O   0  0
   10.8542   -2.9042    0.0000 O   0  0
    9.9500   -3.7417    0.0000 O   0  0
    8.6042   -3.7125    0.0000 O   0  0
    5.6792   -2.9125    0.0000 C   0  0
    9.9667   -2.0875    0.0000 O   0  0
    8.5417   -2.0875    0.0000 O   0  0
    6.3917   -3.3250    0.0000 C   0  0
    7.8250   -3.3250    0.0000 O   0  0
    2.8250   -2.9125    0.0000 C   0  0
   -0.0333   -2.9125    0.0000 C   0  0
    0.6792   -3.3250    0.0000 C   0  0
    3.5375   -3.3250    0.0000 C   0  0
    5.6792   -2.2917    0.0000 C   0  0
    7.1125   -2.9125    0.0000 C   0  0
    4.2542   -2.9125    0.0000 C   0  0
    1.3917   -2.9125    0.0000 C   0  0
    4.9667   -3.3250    0.0000 C   0  0
    2.1042   -3.3250    0.0000 C   0  0
   -0.7458   -3.3250    0.0000 C   0  0
   -0.0333   -2.0875    0.0000 C   0  0
    2.8250   -2.0875    0.0000 C   0  0
    5.1417   -1.9875    0.0000 C   0  0
    6.2042   -1.9875    0.0000 C   0  0
    4.6167   -2.3000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7 10  2  0
  8  1  2  0
  9  2  2  0
 10 17  1  0
 11  2  1  0
 12 15  2  0
 13 14  2  0
 14 19  1  0
 15 18  1  0
 16  7  1  0
 17 11  1  0
 18 20  1  0
 19 21  1  0
 20  7  1  0
 21 12  1  0
 22 13  1  0
 23 13  1  0
 24 12  1  0
 25 16  1  0
 26 16  1  0
 27 25  1  0
M  END

><pIC50 value against TTDC00065>
6.99139982823808

><pIC50 value against TTDR00716>
6.99139982823808

$$$$

          11280715282D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -3.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1167   -2.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0042   -4.4750    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.4375   -3.4000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7 16  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  5  2  0     0  0
 12  9  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16 22  1  0     0  0
 17 21  1  0     0  0
 18 11  1  0     0  0
 19  8  2  0     0  0
 20  9  1  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23 11  1  0     0  0
 24 33  1  0     0  0
 25  3  1  0     0  0
 26  3  1  0     0  0
 27  3  1  0     0  0
 28 29  1  0     0  0
 29 14  2  0     0  0
 30 15  1  0     0  0
 31 28  1  0     0  0
 32 34  1  0     0  0
 33 35  2  0     0  0
 34 30  2  0     0  0
 35 30  1  0     0  0
  7 17  1  0     0  0
 20 23  1  0     0  0
  4 13  2  0     0  0
 18 28  2  0     0  0
 24 32  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.36653154442041

><pIC50 value against TTDR00716>
6.36653154442041

$$$$

  CDK    5/12/10,14:52

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.1361   -7.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1349   -8.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8497   -8.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5662   -8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5633   -7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479   -7.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2762   -7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9922   -7.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7052   -7.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4212   -7.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5083   -8.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3160   -8.5990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7258   -7.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1714   -7.2720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3393   -6.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7237   -5.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8928   -5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2781   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4936   -4.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3274   -5.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9435   -6.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8455   -6.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5575   -5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5554   -5.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8391   -4.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1236   -5.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4201   -8.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7000   -9.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8356   -3.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5483   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5447   -2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8773   -4.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875   -3.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  1  1  0  0  0  0 
 24 25  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  3  0  0  0  0 
 14 10  1  0  0  0  0 
 25 30  1  0  0  0  0 
  5  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 19 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  3  0  0  0  0 
M  END

><pIC50 value against TTDC00065>
8.92081875395237

><pIC50 value against TTDR00716>
8.92081875395237

$$$$

  SciTegic01161211222D

 24 23  0  0  0  0            999 V2000
    7.1167   -0.6875    0.0000 P   0  0
    6.4042   -1.1000    0.0000 C   0  0
    5.6792   -0.6875    0.0000 P   0  0
    7.8292   -1.1000    0.0000 O   0  0
    7.1042   -1.5125    0.0000 O   0  0
    7.1167    0.1375    0.0000 O   0  0
    5.6792   -1.5125    0.0000 O   0  0
    5.6792    0.1375    0.0000 O   0  0
   -0.0208   -0.6875    0.0000 C   0  0
    2.8292   -0.6875    0.0000 C   0  0
   -2.8708   -0.6875    0.0000 C   0  0
   -2.1583   -0.2750    0.0000 C   0  0
    0.6917   -0.2750    0.0000 C   0  0
    3.5417   -0.2750    0.0000 C   0  0
    4.9667   -0.2750    0.0000 C   0  0
    4.2542   -0.6875    0.0000 C   0  0
   -1.4458   -0.6875    0.0000 C   0  0
    1.4042   -0.6875    0.0000 C   0  0
   -0.7333   -0.2750    0.0000 C   0  0
    2.1167   -0.2750    0.0000 C   0  0
   -3.5833   -0.2750    0.0000 C   0  0
   -2.8708   -1.5125    0.0000 C   0  0
   -0.0208   -1.5125    0.0000 C   0  0
    2.8292   -1.5125    0.0000 C   0  0
  2  1  1  0
  3  2  1  0
  4  1  1  0
  5  1  1  0
  6  1  2  0
  7  3  1  0
  8  3  2  0
  9 13  2  0
 10 14  2  0
 11 12  2  0
 12 17  1  0
 13 18  1  0
 14 16  1  0
 15  3  1  0
 16 15  1  0
 17 19  1  0
 18 20  1  0
 19  9  1  0
 20 10  1  0
 21 11  1  0
 22 11  1  0
 23  9  1  0
 24 10  1  0
M  END

><pIC50 value against TTDC00065>
6.08092190762393

><pIC50 value against TTDR00716>
6.08092190762393

$$$$

          11280714492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -2.0458    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    1.2500    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3333    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000    1.3333    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1000    3.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6125    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    3.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1333    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3500   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -3.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.6333   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    3.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    4.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    4.9667    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 10  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  3  0     0  0
  9 14  1  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13 15  3  0     0  0
 14  1  2  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18 17  1  0     0  0
 19  8  1  0     0  0
 20 11  1  0     0  0
 21  2  1  0     0  0
 22 27  2  0     0  0
 23  6  1  0     0  0
 24 22  1  0     0  0
 25 19  1  0     0  0
 26 19  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29  5  1  0     0  0
 30 11  1  0     0  0
 31 23  2  0     0  0
 32 31  1  0     0  0
 33 20  1  0     0  0
 34 30  2  0     0  0
 35 34  1  0     0  0
  9 12  2  0     0  0
 16  4  1  0     0  0
 28 22  1  0     0  0
 20 32  2  0     0  0
 35 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.09691001300806

><pIC50 value against TTDR00716>
9.09691001300806

$$$$

          11280715512D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -4.1680   -0.0992    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8640    1.1364    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6697    1.3139    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0876    0.6025    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5401   -0.0148    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7840    0.3153    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0574    0.9633    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8798    1.9610    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9121    3.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6211    3.1774    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6026    2.3547    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1896    3.2078    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1755    2.3854    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5427    1.9881    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2471    2.4123    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2289    3.2377    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5103    3.6312    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9179    0.6053    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9996    2.0702    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7176   -0.8205    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3353   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4885   -0.8662    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.2965   -1.0545    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3612   -1.8960    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6010   -2.2044    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0607   -1.5738    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0726   -0.1025    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6449    0.3047    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.1175    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0713    0.2890    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0779    1.1148    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3614    1.5325    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6473    1.1237    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7956    1.5234    0.0000 Br  0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  8 13  2  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.79588001734407

><pIC50 value against TTDR00716>
9.79588001734407

$$$$

          11280714502D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    6.0167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -4.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2042   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5000   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -3.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4167   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -3.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7667    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 23  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10 16  1  0     0  0
 11  6  2  0     0  0
 12  3  2  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15  2  2  0     0  0
 16  7  2  0     0  0
 17  1  2  0     0  0
 18  9  2  0     0  0
  8 19  1  1     0  0
 20 24  1  0     0  0
 21 13  1  0     0  0
 22 14  2  0     0  0
 23 20  1  0     0  0
 24 26  2  0     0  0
 25 22  1  0     0  0
 26 12  1  0     0  0
 27  9  1  0     0  0
 28 19  1  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31 28  1  0     0  0
 32 28  1  0     0  0
 24 15  1  0     0  0
 25 21  2  0     0  0
 11 10  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.82390874094432

><pIC50 value against TTDR00716>
6.04575749056067

$$$$

          11280715372D 1   1.00000     0.00000     0

 42 45  0     1  0            999 V2000
    3.3042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.0250   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -0.4542    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.5917    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.6875   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5917   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8333   -0.0292    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.4083   -2.5042    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9750   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    2.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0167    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    2.4333    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  2  1  0     0  0
  5  1  1  0     0  0
  6 11  2  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 23  1  0     0  0
 12  1  1  0     0  0
 13  8  2  0     0  0
 14  2  2  0     0  0
 15 13  1  0     0  0
 16 18  1  0     0  0
 17 24  1  0     0  0
 18 25  2  0     0  0
 19  5  1  0     0  0
 20  7  2  0     0  0
 21 33  2  0     0  0
 22 26  1  0     0  0
 23 12  2  0     0  0
 24 22  2  0     0  0
 25 22  1  0     0  0
 26 15  1  0     0  0
 27 23  1  0     0  0
 28  7  1  0     0  0
  9 29  1  1     0  0
 30 17  1  0     0  0
 31 18  1  0     0  0
 32 13  1  0     0  0
 33  8  1  0     0  0
 34 37  1  0     0  0
 35  5  2  0     0  0
 36 21  1  0     0  0
 37 29  1  0     0  0
 38 19  1  0     0  0
 39 19  2  0     0  0
 40 34  1  0     0  0
 41 35  1  0     0  0
 42 41  2  0     0  0
 10 27  2  0     0  0
 39 42  1  0     0  0
 36 32  2  0     0  0
 16 17  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.52287874528034

><pIC50 value against TTDR00716>
9.52287874528034

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.3542   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -5.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.7125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3375   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -4.5042    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  6  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  5  2  0     0  0
 13 15  2  0     0  0
 14  9  1  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  7  2  0     0  0
 18 11  1  0     0  0
 19 25  2  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22 14  2  0     0  0
 23 18  1  0     0  0
 24 18  1  0     0  0
 25 22  1  0     0  0
 26 16  1  0     0  0
 27 26  2  0     0  0
 28 21  1  0     0  0
 29 20  2  0     0  0
 30 28  2  0     0  0
  7  3  1  0     0  0
 17 27  1  0     0  0
 30 29  1  0     0  0
 13 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.60484840849546

><pIC50 value against TTDR00716>
5.60484840849546

$$$$

          11280714492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    5.7667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3625   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7917   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 13  1  0     0  0
 10  1  2  0     0  0
 11 12  2  0     0  0
 12  3  1  0     0  0
 13 14  2  0     0  0
 14  8  1  0     0  0
 15 10  1  0     0  0
 16 15  1  0     0  0
 17  4  2  0     0  0
 18  9  1  0     0  0
 19 15  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 14  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 25  2  0     0  0
 19 17  1  0     0  0
  9 20  2  0     0  0
 11  2  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.01772876696043

><pIC50 value against TTDR00716>
8.01772876696043

$$$$

          11280714512D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -0.5625   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -0.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8750    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9833    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    1.7208    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5875    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2875    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2708    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    1.2958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8750    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7125   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0000   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -3.2167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.2833   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -4.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1625    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4500    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042    3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9 24  1  0     0  0
 10 16  1  0     0  0
 11  4  1  0     0  0
 12  7  2  0     0  0
 13 15  3  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  5  2  0     0  0
 17 22  1  0     0  0
 18  4  1  0     0  0
 19  2  1  0     0  0
 20  1  2  0     0  0
 21 25  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25 28  2  0     0  0
 26 12  1  0     0  0
 27 17  1  0     0  0
 28 23  1  0     0  0
 29 21  1  0     0  0
 30  7  1  0     0  0
 31  8  1  0     0  0
 32 12  1  0     0  0
 33 30  2  0     0  0
 34 33  1  0     0  0
 35 26  1  0     0  0
 36 32  2  0     0  0
 37 36  1  0     0  0
  3  9  2  0     0  0
 14 10  2  0     0  0
 17 21  2  0     0  0
 26 34  2  0     0  0
 37 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.69897000433602

><pIC50 value against TTDR00716>
7.69897000433602

$$$$

          11280715342D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.8167    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5375   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    1.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -0.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9625   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5375   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167    1.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7375    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5417   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -2.7000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5 12  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10 13  3  0     0  0
 11 14  3  0     0  0
 12  1  2  0     0  0
 13 22  1  0     0  0
 14 26  1  0     0  0
 15 20  1  0     0  0
 16  6  1  0     0  0
 17  2  2  0     0  0
 18  4  2  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21 19  2  0     0  0
 22 28  2  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 16  2  0     0  0
 26 29  2  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 30 24  2  0     0  0
 31 27  1  0     0  0
 32  3  1  0     0  0
 33 34  2  0     0  0
 34 19  1  0     0  0
 35 33  1  0     0  0
  5  9  2  0     0  0
 26 30  1  0     0  0
 18 22  1  0     0  0
 27 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.45593195564972

><pIC50 value against TTDR00716>
8.45593195564972

$$$$

          11280714492D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    5.7375   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7417   -1.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0250   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -4.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 17  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12 13  2  0     0  0
 13  3  1  0     0  0
 14 15  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 16  1  0     0  0
 18  4  2  0     0  0
 19 10  2  0     0  0
 20 16  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 15  1  0     0  0
 24 10  1  0     0  0
 20 18  1  0     0  0
 21  9  2  0     0  0
 12  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.34678748622466

><pIC50 value against TTDR00716>
7.34678748622466

$$$$

          11280714582D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    6.9917   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8542   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -1.9667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4292   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1500   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1292   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -2.3667    0.0000 C   0  0  1  0  0  0           0  0  0
    9.8500   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4250   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5750   -2.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6792   -0.1292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5750   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417    0.5208    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  3  2  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  6  1  0     0  0
  7 15  1  1     0  0
 13 16  1  1     0  0
 17 24  1  0     0  0
 18 26  1  0     0  0
 19  3  1  0     0  0
 20  2  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
 24 13  1  0     0  0
 25 23  1  0     0  0
 26 15  1  0     0  0
 27 18  1  0     0  0
 21  5  1  0     0  0
 25  9  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.2518119729938

><pIC50 value against TTDR00716>
8.2518119729938

$$$$

          11280715262D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
    3.6667   -3.5625    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3667   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.9375    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0917   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6917   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6917   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625   -1.6750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -2.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0750   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.4375    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4 14  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9 13  2  0     0  0
  5 10  1  1     0  0
 11  6  1  0     0  0
  1 12  1  1     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15  4  1  0     0  0
 16 15  2  0     0  0
 17  2  1  0     0  0
 18 19  2  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22 17  2  0     0  0
 23 20  2  0     0  0
 24 22  1  0     0  0
  2  7  2  0     0  0
  9 18  1  0     0  0
 23 22  1  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.95860731484178

><pIC50 value against TTDR00716>
5.95860731484178

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -2.3333   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.3417    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.5208    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3708   -2.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2250   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1833    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.6292    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7958   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3125   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583    1.1458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2208   -2.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4042    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.3583   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  2  5  1  0     0  0
  6 17  1  0     0  0
  7  6  1  0     0  0
  8  4  2  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11 24  1  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14  7  1  0     0  0
 15 10  1  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18  5  1  0     0  0
 19 16  1  0     0  0
 20  8  1  0     0  0
 21  7  2  0     0  0
 22 26  1  0     0  0
 23 31  1  0     0  0
 24 32  1  0     0  0
 25  9  2  0     0  0
 26 12  2  0     0  0
 27 25  1  0     0  0
 28 13  1  0     0  0
 29 14  1  0     0  0
 30 22  1  0     0  0
 31 29  1  0     0  0
 32 29  1  0     0  0
 33 11  1  0     0  0
 27 13  2  0     0  0
 15  8  1  0     0  0
  6 19  1  0     0  0
 20 22  2  0     0  0
 23 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.34678748622466

><pIC50 value against TTDR00716>
6.34678748622466

$$$$

          11280715262D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    8.6917    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667    1.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1125    0.1708    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3917    1.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6792   -3.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    9.4167    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250    0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1375    2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167   -3.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792    2.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9750   -3.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4000   -3.9625    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2625   -4.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1042   -2.8250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5417    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.3167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.7000   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10 20  1  0     0  0
 11 26  1  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16 12  3  0     0  0
 17 21  3  0     0  0
 18  8  1  0     0  0
 19 28  2  0     0  0
 20  7  2  0     0  0
 21 19  1  0     0  0
 22 23  2  0     0  0
 23 13  1  0     0  0
 24  5  1  0     0  0
 25  4  2  0     0  0
 26 35  1  0     0  0
 27 13  2  0     0  0
 28 27  1  0     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 11  1  0     0  0
 34  2  1  0     0  0
 35 38  2  0     0  0
 36 22  1  0     0  0
 37 29  2  0     0  0
 38 30  1  0     0  0
 39  8  1  0     0  0
  3  2  1  0     0  0
 35 37  1  0     0  0
 19 22  1  0     0  0
 18 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.44369749923271

><pIC50 value against TTDR00716>
9.44369749923271

$$$$

          11280715252D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.9625    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292    2.5083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5417    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    1.3333    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6000    1.2625    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2125    2.6583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6750    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792    3.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6208    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3125   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125    2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -1.2125    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.9750   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -1.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.2333    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10 20  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  9  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16 11  3  0     0  0
 17 21  3  0     0  0
 18  8  1  0     0  0
 19 27  2  0     0  0
 20  7  2  0     0  0
 21 19  1  0     0  0
 22 23  2  0     0  0
 23 13  1  0     0  0
 24  5  2  0     0  0
 25 12  1  0     0  0
 26 13  2  0     0  0
 27 26  1  0     0  0
 28  2  1  0     0  0
 29 22  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
 32  8  1  0     0  0
 33 12  2  0     0  0
 34 33  1  0     0  0
 35 34  2  0     0  0
  3  2  1  0     0  0
 35 30  1  0     0  0
 19 22  1  0     0  0
 18 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.88605664769316

><pIC50 value against TTDR00716>
8.88605664769316

$$$$

          11280714492D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -3.1000    3.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    3.5458    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3875    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583    3.6250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9750    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0000    4.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6875    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4125    4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    5.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4125   -2.2292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3958    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    3.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500    3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    3.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2458    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2708    3.1250    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.1208   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375    3.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  3  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7 10  1  0     0  0
  8 13  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11 16  3  0     0  0
 12 15  3  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15 23  1  0     0  0
 16 28  1  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19  8  2  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 23 31  2  0     0  0
 24 13  2  0     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27  2  1  0     0  0
 28 32  1  0     0  0
 29 21  1  0     0  0
 30 20  1  0     0  0
 31 24  1  0     0  0
 32 26  2  0     0  0
 33 25  1  0     0  0
 34  5  1  0     0  0
  7  9  2  0     0  0
 33 28  2  0     0  0
 19 23  1  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
10.1023729087096

><pIC50 value against TTDR00716>
10.1023729087096

$$$$

          11280715202D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    5.4542   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.5000    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8917   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -1.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    9.7792   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2125   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -1.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    9.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -2.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3542   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2125   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0667   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3500   -2.3250    0.0000 C   0  0  3  0  0  0           0  0  0
   12.6375   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542   -3.5625    0.0000 S   0  0  0  0  0  0           0  0  0
    9.7792   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0667   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 17  1  0     0  0
  4 16  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7 11  1  0     0  0
  8  9  1  0     0  0
  9  1  2  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12 20  1  0     0  0
 13  7  2  0     0  0
 14  2  2  0     0  0
 15 12  1  0     0  0
 16 15  1  0     0  0
 17  4  1  0     0  0
 18  3  2  0     0  0
 19  6  2  0     0  0
 20  2  1  0     0  0
 21 13  1  0     0  0
 22  6  1  0     0  0
 15 23  1  6     0  0
 10 24  1  6     0  0
 25 29  1  0     0  0
 26  7  1  0     0  0
 27 26  2  0     0  0
 28 13  1  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 21  1  0     0  0
 32 25  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 35 33  1  0     0  0
 36 28  2  0     0  0
 37 36  1  0     0  0
  8 14  1  0     0  0
 21 30  2  0     0  0
 37 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.50863830616573

><pIC50 value against TTDR00716>
7.50863830616573

$$$$

          11280715382D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7750   -6.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  6  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  5  2  0     0  0
 11  8  1  0     0  0
 12  4  2  0     0  0
 13 21  2  0     0  0
 14  8  1  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18  7  2  0     0  0
 19  9  2  0     0  0
 20 25  2  0     0  0
 21 26  1  0     0  0
 22 10  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 16  1  0     0  0
 26 16  2  0     0  0
 27 17  2  0     0  0
 28 18  1  0     0  0
 29 19  1  0     0  0
 30 27  1  0     0  0
  7  9  1  0     0  0
 22 30  2  0     0  0
 28 29  2  0     0  0
 20 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.33724216831843

><pIC50 value against TTDR00716>
7.33724216831843

$$$$

  SciTegic01161211222D

 31 30  0  0  0  0            999 V2000
   10.5375   -3.5292    0.0000 P   0  0
    9.1125   -3.5375    0.0000 P   0  0
    9.8250   -3.9417    0.0000 O   0  0
   11.2500   -3.9375    0.0000 O   0  0
   10.5292   -4.3542    0.0000 O   0  0
    9.1042   -4.3625    0.0000 O   0  0
   10.5292   -2.7042    0.0000 O   0  0
    9.1042   -2.7125    0.0000 O   0  0
    6.2625   -3.5417    0.0000 C   0  0
    8.4000   -3.9500    0.0000 O   0  0
    0.5625   -3.5625    0.0000 C   0  0
    3.4125   -3.5500    0.0000 C   0  0
   -2.2958   -3.5625    0.0000 C   0  0
    6.9750   -3.9500    0.0000 C   0  0
   -1.5833   -3.9750    0.0000 C   0  0
    4.1250   -3.9625    0.0000 C   0  0
    1.2750   -3.9667    0.0000 C   0  0
    5.5417   -2.3125    0.0000 C   0  0
    4.8375   -2.7292    0.0000 C   0  0
    7.6875   -3.5375    0.0000 C   0  0
    4.8375   -3.5500    0.0000 C   0  0
    1.9875   -3.5542    0.0000 C   0  0
   -0.8708   -3.5625    0.0000 C   0  0
    6.2542   -2.7167    0.0000 C   0  0
    2.7000   -3.9625    0.0000 C   0  0
   -0.1500   -3.9750    0.0000 C   0  0
    5.5500   -3.9542    0.0000 C   0  0
   -2.2958   -2.7375    0.0000 C   0  0
   -3.0083   -3.9750    0.0000 C   0  0
    0.5542   -2.7375    0.0000 C   0  0
    3.4042   -2.7250    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  1  2  0
  8  2  2  0
  9 14  2  0
 10  2  1  0
 11 17  2  0
 12 16  2  0
 13 15  2  0
 14 20  1  0
 15 23  1  0
 16 21  1  0
 17 22  1  0
 18 24  1  0
 19 18  2  0
 20 10  1  0
 21 27  1  0
 22 25  1  0
 23 26  1  0
 24  9  1  0
 25 12  1  0
 26 11  1  0
 27  9  1  0
 28 13  1  0
 29 13  1  0
 30 11  1  0
 31 12  1  0
M  END

><pIC50 value against TTDC00065>
6.34390179798717

><pIC50 value against TTDR00716>
6.34390179798717

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    3.1417   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6292   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167   -2.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.5375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5917   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 12  3  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12 19  1  0     0  0
 10 13  1  1     0  0
 14  7  1  0     0  0
 15  3  1  0     0  0
 16 13  1  0     0  0
 17  2  2  0     0  0
 18  5  2  0     0  0
 19 23  1  0     0  0
 20 15  1  0     0  0
 21 18  1  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26  5  1  0     0  0
 27 18  1  0     0  0
 28 26  2  0     0  0
 29 28  1  0     0  0
 10 14  1  0     0  0
 27 29  2  0     0  0
  6  8  2  0     0  0
 19 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.82390874094432

><pIC50 value against TTDR00716>
8.82390874094432

$$$$

          11280715102D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    0.3542   -1.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7542   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -5.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6542   -2.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2542   -3.4750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2375   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -0.5917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5875   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4250   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -6.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2375   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -6.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0417   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -0.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.1875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5 23  1  0     0  0
  6  1  1  0     0  0
  7 19  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  3  1  0     0  0
 11  8  2  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 18  6  1  0     0  0
 19 20  1  0     0  0
 20  6  1  0     0  0
 21  4  2  0     0  0
 22  9  2  0     0  0
 23 30  1  0     0  0
 24 29  1  0     0  0
 25  4  1  0     0  0
 26 27  1  0     0  0
 27 12  2  0     0  0
 28 16  1  0     0  0
 29 28  1  0     0  0
 30 28  1  0     0  0
 31 26  1  0     0  0
 32 11  1  0     0  0
 33 14  2  0     0  0
 34 33  1  0     0  0
 15 10  1  0     0  0
  7 17  1  0     0  0
 34 32  2  0     0  0
 13 26  2  0     0  0
  5 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.95078197732982

><pIC50 value against TTDR00716>
5.95078197732982

$$$$

          11280714592D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    5.2792   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4292   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2792   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1417   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -1.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.1417   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2875    0.2083    0.0000 S   0  0  0  0  0  0           0  0  0
    7.4292   -4.7417    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0000   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -0.1917    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  6  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  3  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  5  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14  7  1  0     0  0
 15 17  1  0     0  0
 16  5  1  0     0  0
 17 12  1  0     0  0
  6 18  1  6     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 15 22  1  1     0  0
 23 18  1  0     0  0
 24 10  1  0     0  0
 25 10  2  0     0  0
 26 21  1  0     0  0
 27 24  2  0     0  0
 28 25  1  0     0  0
 29 28  2  0     0  0
 13  8  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.30102999566398

><pIC50 value against TTDR00716>
9.30102999566398

$$$$

          11280715362D 1   1.00000     0.00000     0

 47 52  0     1  0            999 V2000
   -0.8958    0.0708    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -0.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0250   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    1.4083    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4458    1.3458    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3625    0.2083    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7333    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    2.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    1.8083    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.4375    1.9083    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.0583   -0.2292    0.0000 H   0  0  0  0  0  0           0  0  0
  2 20  1  0     0  0
  3  4  1  0     0  0
  4 15  1  0     0  0
  5  3  1  0     0  0
  1  6  1  1     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9 14  1  0     0  0
 10 21  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  1  1  0     0  0
 14  5  1  0     0  0
 15 30  2  0     0  0
 16 13  1  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19 10  2  0     0  0
 20 29  2  0     0  0
 21  8  2  0     0  0
 22  3  2  0     0  0
 23  7  1  0     0  0
 24  9  2  0     0  0
 25 38  1  0     0  0
 26 17  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29 19  1  0     0  0
 30 29  1  0     0  0
 31  6  1  0     0  0
 32  9  1  0     0  0
 14 33  1  1     0  0
 34 39  1  0     0  0
 35 21  1  0     0  0
 36  8  1  0     0  0
 37  7  2  0     0  0
 38 36  2  0     0  0
 39 33  1  0     0  0
 40 23  1  0     0  0
 41 23  2  0     0  0
 42 34  1  0     0  0
 43 37  1  0     0  0
 44 43  2  0     0  0
 17 45  1  6     0  0
 16 46  1  1     0  0
 18 47  1  6     0  0
 28 17  1  0     0  0
 27 18  1  0     0  0
 26 18  1  0     0  0
 35 25  2  0     0  0
  2  4  2  0     0  0
 41 44  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.43179827593301

><pIC50 value against TTDR00716>
9.43179827593301

$$$$

          11280715502D 1   1.00000     0.00000     0

 41 46  0     0  0            999 V2000
   -2.9197    1.5739    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7327    0.7668    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9417    0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3212    2.1352    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3384    1.0972    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5304    1.8990    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0201    2.5590    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5770    0.7439    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1926    2.5732    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3307    1.9279    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1591    1.1182    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7774    0.5649    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5634    0.8235    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7343    1.6390    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1139    2.1871    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5770   -0.0793    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2809   -0.4963    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2744   -1.3177    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5507   -1.7196    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1581   -1.2958    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1459   -0.4749    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5507   -2.5428    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1650   -2.9575    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7061    1.8108    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.5148    1.8999    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8684   -1.7075    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8684   -2.5286    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5882   -1.2927    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2999   -1.7028    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0117   -1.2903    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7185   -1.7057    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4328   -1.2963    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4350   -0.4717    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7178   -0.0590    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0079   -0.4720    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2640   -2.9539    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9767   -2.5417    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0636   -1.7213    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8688   -1.5494    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2810   -2.2621    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7305   -2.8742    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 22 36  1  0     0  0
 19 20  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 41 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.85387196432176

><pIC50 value against TTDR00716>
7.85387196432176

$$$$

          11280715222D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2917   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    1.6500    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.2917   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10 17  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  6  1  0     0  0
 17  9  2  0     0  0
 18  5  1  0     0  0
  4 19  1  1     0  0
 20  2  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  6  3  1  0     0  0
 16 22  2  0     0  0
 28 29  2  0     0  0
 10 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.35951856302958

><pIC50 value against TTDR00716>
6.35951856302958

$$$$

  SciTegic01161211223D

 28 31  0  0  0  0            999 V2000
   -2.0931   -2.0416    0.0000 N   0  0
   -2.0943   -2.8690    0.0000 C   0  0
   -1.3794   -3.2819    0.0000 C   0  0
   -0.6630   -2.8685    0.0000 C   0  0
   -0.6659   -2.0380    0.0000 C   0  0
   -1.3812   -1.6289    0.0000 C   0  0
    0.0511   -3.2822    0.0000 N   0  0
    0.3126   -4.0632    0.0000 C   0  0
    1.1376   -4.0580    0.0000 C   0  0
    1.3876   -3.2717    0.0000 C   0  0  2  0  0  0
    0.7170   -2.7911    0.0000 C   0  0
    0.7114   -1.9661    0.0000 O   0  0
    2.1706   -3.0117    0.0000 N   0  0
    2.7872   -3.5598    0.0000 C   0  0
    3.5702   -3.2998    0.0000 C   0  0
    4.2377   -3.7832    0.0000 N   0  0
    4.9020   -3.2940    0.0000 C   0  0
    4.6420   -2.5110    0.0000 N   0  0
    3.8171   -2.5164    0.0000 C   0  0
    4.2410   -4.6082    0.0000 C   0  0
    4.9571   -5.0179    0.0000 C   0  0
    4.9566   -5.8438    0.0000 C   0  0
    5.6719   -6.2534    0.0000 C   0  0
    6.3857   -5.8380    0.0000 C   0  0
    6.3797   -5.0088    0.0000 C   0  0
    5.6639   -4.6029    0.0000 C   0  0
    7.0989   -6.2490    0.0000 C   0  0
    7.8156   -6.6577    0.0000 N   0  0
 13 14  1  0
  7  8  1  0
 14 15  1  0
 15 16  1  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
  8  9  1  0
 16 20  1  0
  9 10  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
 11  7  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 21  1  0
 10 13  1  1
  1  2  2  0
 27 28  3  0
 24 27  1  0
  4  7  1  0
M  END

><pIC50 value against TTDC00065>
7.36653154442041

><pIC50 value against TTDR00716>
7.36653154442041

$$$$

          11280715402D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    4.6250   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -3.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1875   -2.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2000   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6125   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -1.3792    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.0125   -1.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8917   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8 18  1  0     0  0
  9  1  1  0     0  0
 10  4  2  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  9  2  0     0  0
 14  2  2  0     0  0
 15  5  1  0     0  0
 16  5  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 11  1  0     0  0
 23  6  2  0     0  0
 24  9  1  0     0  0
 25 20  2  0     0  0
 26 28  1  0     0  0
 27  1  2  0     0  0
 28 12  2  0     0  0
 29 25  1  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 13  1  0     0  0
 33 31  2  0     0  0
 34 24  2  0     0  0
 35 34  1  0     0  0
 33 24  1  0     0  0
 35 32  2  0     0  0
  8 17  1  0     0  0
 21 22  1  0     0  0
 19 26  2  0     0  0
 23 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.74472749489669

><pIC50 value against TTDR00716>
5.74472749489669

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
    0.9750   -4.7417    0.0000 N   0  3  0  0  0  0           0  0  0
    0.9750   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -5.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5417   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9750   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5417   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -4.3292    0.0000 O   0  5  0  0  0  0           0  0  0
   10.2542   -5.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.4000   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -6.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9750   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -6.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -5.9917    0.0000 S   0  0  0  0  0  0           0  0  0
    8.8292   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -6.8167    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6875   -5.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2542   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -8.0542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4042   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -8.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -6.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -8.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -6.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 18  1  0     0  0
  4 17  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10 29  1  0     0  0
 11  1  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14  8  2  0     0  0
 15  2  2  0     0  0
 16  1  2  0     0  0
 17  9  1  0     0  0
 18  4  1  0     0  0
 19  3  2  0     0  0
 20  7  2  0     0  0
 21 10  2  0     0  0
 22 28  1  0     0  0
 23 14  1  0     0  0
  9 24  1  6     0  0
 25  7  1  0     0  0
 12 26  1  6     0  0
 27 35  1  0     0  0
 28 15  1  0     0  0
 29 22  1  0     0  0
 30  8  1  0     0  0
 31  2  1  0     0  0
 32 30  2  0     0  0
 33 15  1  0     0  0
 34 14  1  0     0  0
 35 26  1  0     0  0
 36 32  1  0     0  0
 37 23  1  0     0  0
 38 24  1  0     0  0
 39 27  1  0     0  0
 40 24  1  0     0  0
 41 38  1  0     0  0
 42 31  2  0     0  0
 43 42  1  0     0  0
 44 34  2  0     0  0
 45 44  1  0     0  0
 33 43  2  0     0  0
 36 23  2  0     0  0
 45 37  2  0     0  0
M  CHG  2   1   1  11  -1
M  END

><pIC50 value against TTDC00065>
7.06550154875643

><pIC50 value against TTDR00716>
7.06550154875643

$$$$

          11280715402D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
   -0.7833    0.5708    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5542   -0.8875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5000   -1.2000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5208    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.7417    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1875    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0625   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    1.5583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.3208    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 21  1  0     0  0
  5 16  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13  7  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16 17  1  0     0  0
 17  3  1  0     0  0
 18  6  2  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21 31  1  0     0  0
 22 30  1  0     0  0
 23  9  1  0     0  0
 24  6  1  0     0  0
 25 12  1  0     0  0
 26 27  1  0     0  0
 27 10  2  0     0  0
 28 13  1  0     0  0
 24 29  1  1     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
 32 26  1  0     0  0
 33 11  2  0     0  0
 34 12  1  0     0  0
 35 24  1  0     0  0
 36 34  2  0     0  0
 25 23  1  0     0  0
  5 14  1  0     0  0
 36 33  1  0     0  0
 19 26  2  0     0  0
  4 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.60205999132796

><pIC50 value against TTDR00716>
5.60205999132796

$$$$

          11280715392D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -0.4875    0.5333    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.9250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3958   -0.0542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2083   -1.2375    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1083   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2333    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6500    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8958    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4667   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    1.5208    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.0250    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 22  1  0     0  0
  1  5  1  0     0  0
  6 16  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13  7  1  0     0  0
 14 15  1  0     0  0
 15  5  1  0     0  0
 16 17  1  0     0  0
 17  5  1  0     0  0
 18  2  2  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21 29  1  0     0  0
 22 30  1  0     0  0
 23  9  1  0     0  0
 24  2  1  0     0  0
 25 12  1  0     0  0
 26 27  1  0     0  0
 27 10  2  0     0  0
 28 13  1  0     0  0
 29 28  1  0     0  0
 30 28  1  0     0  0
 31 26  1  0     0  0
 32 11  2  0     0  0
 33 12  1  0     0  0
 34 24  1  0     0  0
 35 33  2  0     0  0
 36 34  1  0     0  0
 25 23  1  0     0  0
  6 14  1  0     0  0
 35 32  1  0     0  0
 19 26  2  0     0  0
  4 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.03621217265444

><pIC50 value against TTDR00716>
6.03621217265444

$$$$

          11280714592D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    4.4667   -1.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6417   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -0.3625    0.0000 C   0  0  2  0  0  0           0  0  0
    8.2292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6  4  2  0     0  0
  7 16  1  0     0  0
  8  9  1  0     0  0
  9 19  1  0     0  0
 10 15  1  0     0  0
 11  3  1  0     0  0
 12  8  2  0     0  0
 13 14  3  0     0  0
 14 12  1  0     0  0
 15  2  1  0     0  0
 16  5  2  0     0  0
 17 10  1  0     0  0
 18  3  1  0     0  0
 19 20  2  0     0  0
 20  6  1  0     0  0
 21  2  2  0     0  0
 22  8  1  0     0  0
 23 22  2  0     0  0
 24  6  1  0     0  0
 25 12  1  0     0  0
 26 24  1  0     0  0
 27  1  1  0     0  0
 28 26  2  0     0  0
 29 23  1  0     0  0
 30  4  1  0     0  0
 31 30  2  0     0  0
 32 31  1  0     0  0
 15 33  1  1     0  0
 24 32  2  0     0  0
 19 28  1  0     0  0
  7 11  2  0     0  0
 23 18  1  0     0  0
 29 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.79588001734407

><pIC50 value against TTDR00716>
7.79588001734407

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    6.6500   -5.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.4375    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1667   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -5.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6875   -6.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6917   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6125   -4.5292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1292   -6.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -6.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -7.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7250   -6.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -6.3292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6417   -8.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -7.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  3  8  1  1     0  0
  9  6  1  0     0  0
 10 13  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
  6 14  1  1     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17 10  2  0     0  0
 18  9  1  0     0  0
 19 18  1  0     0  0
 20 10  1  0     0  0
 13 21  1  1     0  0
 22 19  1  0     0  0
 23 27  1  0     0  0
 24 31  1  0     0  0
 25 11  2  0     0  0
 26 12  2  0     0  0
 19 27  1  6     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 14  1  0     0  0
 31 21  1  0     0  0
 32 24  1  0     0  0
 33 34  2  0     0  0
 34 25  1  0     0  0
  8 12  1  0     0  0
 33 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.85387196432176

><pIC50 value against TTDR00716>
8.85387196432176

$$$$

          11280714502D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.8000    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2417    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    1.4833    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9500   -0.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0792    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    1.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10 17  1  0     0  0
 11  4  1  0     0  0
 12 14  3  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15  3  2  0     0  0
 16 10  1  0     0  0
 17  6  1  0     0  0
 18 20  1  0     0  0
 19  6  2  0     0  0
 20  8  1  0     0  0
 21 10  1  0     0  0
 22 11  1  0     0  0
 23  4  2  0     0  0
 24 21  1  0     0  0
 25  7  1  0     0  0
 26 11  2  0     0  0
 27 23  1  0     0  0
 28 27  2  0     0  0
 29 22  2  0     0  0
 30 24  2  0     0  0
 31 24  1  0     0  0
 32 26  1  0     0  0
 33 32  2  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
  2 18  1  0     0  0
 22 28  1  0     0  0
 29 33  1  0     0  0
  9 13  2  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.55284196865778

><pIC50 value against TTDR00716>
6.55284196865778

$$$$

          11280715042D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    4.3292   -1.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6792   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2792   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -4.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -6.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -0.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6167   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  1     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16  7  2  0     0  0
 17  5  2  0     0  0
 18  7  1  0     0  0
 19 27  2  0     0  0
 20 10  1  0     0  0
 21 22  2  0     0  0
 22  8  1  0     0  0
 23 11  1  0     0  0
 24 21  1  0     0  0
 25  9  2  0     0  0
 26 29  2  0     0  0
 27 30  1  0     0  0
 28 10  1  0     0  0
 29 23  1  0     0  0
 30 23  2  0     0  0
 31 28  2  0     0  0
 20 18  1  0     0  0
 12  4  1  0     0  0
 25 31  1  0     0  0
 16 21  1  0     0  0
 26 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.85387196432176

><pIC50 value against TTDR00716>
6.85387196432176

$$$$

          11280715392D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
   -0.9250   -1.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6 20  1  0     0  0
  7  3  1  0     0  0
  8  5  2  0     0  0
  9 10  2  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 12  2  0     0  0
 26 24  1  0     0  0
 27 13  2  0     0  0
 28 15  1  0     0  0
 29 28  2  0     0  0
  9 16  1  0     0  0
  6 19  1  0     0  0
 23 22  1  0     0  0
 29 27  1  0     0  0
 21 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.0087739243075

><pIC50 value against TTDR00716>
5.0087739243075

$$$$

          11280715372D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    8.8750   -2.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3417   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0167   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5542   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6917   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -5.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0417   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
  5 14  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 16  3  0     0  0
 10  6  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
 14  4  2  0     0  0
 15  1  1  0     0  0
 16 20  1  0     0  0
 17  3  1  0     0  0
 18 10  1  0     0  0
 19  2  2  0     0  0
 20 24  1  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 12  2  0     0  0
 28 13  2  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
 11 13  1  0     0  0
 35 34  2  0     0  0
 28 31  1  0     0  0
  5  8  2  0     0  0
 20 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.76955107862173

><pIC50 value against TTDR00716>
7.76955107862173

$$$$

          11280715112D 1   1.00000     0.00000     0

 42 47  0     1  0            999 V2000
    8.1167   -6.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1000   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3167   -6.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9167   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3292   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -5.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3625   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3500   -7.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9125   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -4.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1625   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -6.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.8417    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.1417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -6.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4000   -3.2792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.3500   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.4500    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.5125   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9000   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  1     0  0
  3  1  1  0     0  0
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 11  5  1  0     0  0
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 17  8  1  0     0  0
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 20  8  1  0     0  0
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 31  7  1  0     0  0
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 40 39  2  0     0  0
 41 38  1  0     0  0
 42 40  1  0     0  0
 35 33  1  0     0  0
 42 41  2  0     0  0
 16 30  1  0     0  0
 27 20  1  0     0  0
 32 28  2  0     0  0
 18 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.11861534322943

><pIC50 value against TTDR00716>
7.11861534322943

$$$$

          11280715272D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    4.9917   -3.3125    0.0000 S   0  0  0  0  0  0           0  0  0
    5.6417   -2.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3500   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -2.1875    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0750   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -4.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6667   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -0.7625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8042   -2.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4125   -3.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9167   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -0.4917    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 12  1  0     0  0
  8 13  2  0     0  0
  5  9  1  1     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
  2 12  1  1     0  0
 13  7  1  0     0  0
 14  4  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 18  2  0     0  0
 18  7  1  0     0  0
 19 11  2  0     0  0
 20 19  1  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 26  1  0     0  0
 25 15  1  0     0  0
 26 16  2  0     0  0
  5  4  1  0     0  0
 20 14  2  0     0  0
  8 17  1  0     0  0
 24 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.35654732351381

><pIC50 value against TTDR00716>
5.35654732351381

$$$$

          11280715382D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    6.9792   -0.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1167   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -1.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9500   -4.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -3.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -2.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7000    0.3833    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 20  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 17  1  0     0  0
  9  4  1  0     0  0
 10 18  3  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14  7  1  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
 17  5  2  0     0  0
 18 25  1  0     0  0
 19  4  1  0     0  0
 20 14  1  0     0  0
 21  2  2  0     0  0
 22 12  2  0     0  0
 23 11  1  0     0  0
 24 22  1  0     0  0
 25 30  1  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 31  1  0     0  0
 30 32  2  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33 13  2  0     0  0
 34 16  2  0     0  0
 35 36  2  0     0  0
 36 33  1  0     0  0
 15 16  1  0     0  0
 24 23  2  0     0  0
 34 35  1  0     0  0
  8  9  2  0     0  0
 25 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8

><pIC50 value against TTDR00716>
8

$$$$

          11280714502D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
    4.7750   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2375   -3.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2542   -3.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0625   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0667   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5000   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -3.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -3.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0042   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  5  1  0     0  0
  8 24  1  0     0  0
  9  7  1  0     0  0
 10  4  1  0     0  0
 11 15  1  0     0  0
 12  6  2  0     0  0
 13  3  2  0     0  0
 14  1  2  0     0  0
 15  8  2  0     0  0
 16  2  2  0     0  0
 17  9  2  0     0  0
  7 18  1  1     0  0
 19 10  1  0     0  0
 20 27  1  0     0  0
 21 14  1  0     0  0
 22  9  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25  4  2  0     0  0
 26 10  2  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 18  1  0     0  0
 30 28  2  0     0  0
 31 19  2  0     0  0
 32 29  1  0     0  0
 33 29  1  0     0  0
 34 26  1  0     0  0
 35 34  2  0     0  0
 13 23  1  0     0  0
 30 19  1  0     0  0
 35 31  1  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.35654732351381

><pIC50 value against TTDR00716>
5

$$$$

          11280715122D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    8.4167   -6.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4042   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2250   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -6.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0542   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6375   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -5.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6667   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6542   -7.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -4.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4667   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -5.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -6.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -4.8042    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.4417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -6.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7042   -3.2792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6542   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.4500    0.0000 Br  0  0  0  0  0  0           0  0  0
  2 15  1  1     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9 10  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12  7  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 29  1  0     0  0
 16  8  1  0     0  0
 17 16  2  0     0  0
 18  1  1  0     0  0
 19 33  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 11  2  0     0  0
 24 10  2  0     0  0
 25  5  1  0     0  0
 26  5  1  0     0  0
 27 11  1  0     0  0
 28  6  1  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31  7  1  0     0  0
 32 23  1  0     0  0
 33 36  1  0     0  0
 34 17  1  0     0  0
 35 25  1  0     0  0
 36 26  1  0     0  0
 37 32  1  0     0  0
 35 33  1  0     0  0
 15 30  1  0     0  0
 27 20  1  0     0  0
 32 28  2  0     0  0
 17 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.50863830616573

><pIC50 value against TTDR00716>
8.50863830616573

$$$$

          11280715072D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    5.9417   -5.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6542   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0542   -4.7417    0.0000 C   0  0  2  0  0  0           0  0  0
    7.4542   -4.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -4.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.9667   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6542   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -5.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8792   -3.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6792   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -3.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -3.1792    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8292   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -2.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  8  2  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  7  1  0     0  0
 16 14  2  0     0  0
  5 17  1  1     0  0
 18 15  1  0     0  0
 19  8  1  0     0  0
  9 20  1  6     0  0
 21 18  1  0     0  0
 22 25  1  0     0  0
  4 23  1  6     0  0
 24 26  1  0     0  0
 18 25  1  6     0  0
 26 20  1  0     0  0
 27 24  1  0     0  0
 28 17  1  0     0  0
 29 17  1  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.4089353929735

><pIC50 value against TTDR00716>
5.4089353929735

$$$$

          11280715492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.6815  -18.0024    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6803  -18.8317    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3948  -19.2514    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1115  -18.8377    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1128  -18.0054    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3968  -17.5938    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4026  -14.2918    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4013  -15.1180    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1130  -15.5302    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1111  -13.8797    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8280  -14.2878    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8290  -15.1138    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5438  -15.5241    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5375  -13.8738    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5096  -16.6830    0.0000 N   0  0  3  0  0  0           0  0  0
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   -0.6431  -15.3528    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0630  -16.0680    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9647  -16.7672    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6839  -16.3590    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4001  -16.7744    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6879  -15.5310    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9727  -15.1111    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6838  -17.4879    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4680  -17.7396    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0761  -17.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8597  -17.4343    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0345  -18.2401    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4196  -18.7943    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6383  -18.5404    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8197  -18.4967    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6035  -18.7493    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3916  -20.0750    0.0000 F   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9 12  2  0     0  0
  4  5  1  0     0  0
 11 10  2  0     0  0
 17 18  1  0     0  0
 19 20  1  0     0  0
 21 17  1  0     0  0
 10  7  1  0     0  0
 18 22  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
 25  8  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 17 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  2  0     0  0
  3  4  2  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  7  8  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 11  1  0     0  0
 20 21  2  0     0  0
 34 35  3  0     0  0
 31 34  1  0     0  0
 24  6  1  0     0  0
  3 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.30102999566398

><pIC50 value against TTDR00716>
8.30102999566398

$$$$

          11280715502D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   -2.2843  -22.6580    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0978  -23.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3093  -23.7016    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6860  -22.0954    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7054  -23.1346    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8979  -22.3308    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3882  -21.6729    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0492  -23.4858    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4408  -21.6580    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9647  -22.3008    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7936  -23.1124    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4103  -23.6644    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1982  -23.4059    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3659  -22.5902    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7480  -22.0419    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0612  -24.3092    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6485  -24.7267    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6384  -25.5465    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0789  -25.9517    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7877  -25.5308    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7793  -24.7047    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0878  -26.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8053  -27.1790    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0724  -22.4193    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.1474  -22.3303    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5055  -25.9345    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5146  -26.7578    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2139  -25.5148    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6208  -27.1944    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3384  -26.7905    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0470  -27.2099    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7646  -26.8060    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9316  -25.9185    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6400  -25.4988    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3578  -25.9026    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4541  -26.7164    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2615  -26.8786    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6652  -26.1609    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1073  -25.5552    0.0000 C   0  0  0  0  0  0           0  0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 22 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 28 33  1  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.92081875395237

><pIC50 value against TTDR00716>
7.92081875395237

$$$$

          11280715032D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    6.4250   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -9.6167    0.0000 N   0  3  0  0  0  0           0  0  0
    7.1042   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -6.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3625   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6375  -10.3417    0.0000 O   0  5  0  0  0  0           0  0  0
    7.3500   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -7.4542    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.7667   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -9.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -9.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0542   -8.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 22  1  0     0  0
  4  1  1  0     0  0
  5 14  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14 19  1  0     0  0
 15 18  1  0     0  0
 16  8  2  0     0  0
 17  6  2  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21 12  1  0     0  0
 22 29  2  0     0  0
 23 28  1  0     0  0
 24 26  2  0     0  0
 25 13  1  0     0  0
 26  9  1  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 25  1  0     0  0
 30 10  2  0     0  0
 31 12  1  0     0  0
 32 31  2  0     0  0
 15  5  1  0     0  0
 20 21  1  0     0  0
 32 30  1  0     0  0
 24 16  1  0     0  0
  3 23  2  0     0  0
M  CHG  2   3   1  11  -1
M  END

><pIC50 value against TTDC00065>
6.27572413039921

><pIC50 value against TTDR00716>
6.27572413039921

$$$$

          11280715502D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    3.2384   -4.6149    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4254   -5.4223    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2166   -5.6599    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8371   -4.0534    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8201   -5.0918    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6282   -4.2897    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1385   -3.6295    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5818   -5.4451    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9662   -3.6153    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4897   -4.2608    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3180   -5.0706    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9364   -5.6242    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7227   -5.3655    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.2732   -4.0016    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5818   -6.2686    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8776   -6.6857    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8841   -7.5074    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6080   -7.9092    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3170   -7.4854    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3048   -6.6643    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.0275   -7.8973    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.5930   -7.4858    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5952   -6.6611    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8778   -6.2482    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1677   -6.6613    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8986   -9.1457    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1839   -8.7364    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4721   -9.1508    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1810   -7.9127    0.0000 C   0  0  0  0  0  0           0  0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
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  4  1  1  0     0  0
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 37 38  1  0     0  0
  9 10  1  0     0  0
 37 39  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.13667713987954

><pIC50 value against TTDR00716>
8.13667713987954

$$$$

          11280715492D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   -0.3336    1.3077    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1466    0.5006    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6444    0.2630    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2649    1.8690    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2478    0.8310    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0558    1.6328    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5660    2.2928    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0091    0.4778    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3935    2.3071    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9168    1.6618    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7452    0.8521    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3635    0.2988    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1495    0.5573    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3204    1.3729    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7001    1.9209    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0091   -0.3455    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3052   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3117   -1.5838    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0354   -1.9857    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7442   -1.5619    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7320   -0.7410    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0354   -2.8089    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7511   -3.2237    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1200    1.5446    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.1009    1.6337    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4545   -1.9736    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4545   -2.7948    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1744   -1.5588    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8860   -1.9689    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5978   -1.5564    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3046   -1.9718    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0189   -1.5624    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0211   -0.7378    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3039   -0.3251    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5940   -0.7381    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3262   -3.2218    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6118   -2.8126    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0997   -3.2269    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8141   -2.8177    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 36 37  1  0     0  0
 19 20  1  0     0  0
 37 38  1  0     0  0
 20 21  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.67778070526608

><pIC50 value against TTDR00716>
7.67778070526608

$$$$

          11280715272D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
    3.3667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -0.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -3.4875    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7667   -3.0542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.2000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4625   -0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2500   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -5.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4625   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -3.4875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.2458    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  5  1  0     0  0
  5  8  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8 13  1  1     0  0
  9 10  1  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12 16  1  0     0  0
 13 11  1  0     0  0
 14 17  2  0     0  0
 15  6  1  0     0  0
  5 16  1  1     0  0
 17 12  1  0     0  0
 18  7  1  0     0  0
 19 20  2  0     0  0
 20 12  1  0     0  0
 21  3  1  0     0  0
 22 23  1  0     0  0
 23 18  2  0     0  0
 24 22  1  0     0  0
 25 10  1  0     0  0
 26 21  1  0     0  0
 27 21  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 28  2  0     0  0
  2  9  1  0     0  0
  4  6  1  0     0  0
 30 29  1  0     0  0
 22 15  2  0     0  0
 14 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.60205999132796

><pIC50 value against TTDR00716>
5.60205999132796

$$$$

          11280714452D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    3.5000   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1750   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -4.2167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3875    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6750   -5.0500    0.0000 O   0  5  0  0  0  0           0  0  0
    5.8167   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958   -1.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3417   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -0.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9875   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -5.4750    0.0000 S   0  0  0  0  0  0           0  0  0
    7.6667   -6.5875    0.0000 Li  0  3  0  0  0  0           0  0  0
    0.8417    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4125   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10 28  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14  3  2  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20 25  2  0     0  0
 21 15  1  0     0  0
 22 21  2  0     0  0
 11 23  1  6     0  0
 24 31  1  0     0  0
 25 13  1  0     0  0
 26 33  1  0     0  0
 28 24  1  0     0  0
 29  7  2  0     0  0
 30 13  2  0     0  0
 31 21  1  0     0  0
 32 37  2  0     0  0
 33 23  1  0     0  0
 34 19  1  0     0  0
 35 19  2  0     0  0
 36 26  1  0     0  0
 37 30  1  0     0  0
 38 29  1  0     0  0
 39 38  2  0     0  0
 14 22  1  0     0  0
 35 39  1  0     0  0
  4  8  2  0     0  0
 32 20  1  0     0  0
M  CHG  2  17  -1  27   1
M  END

><pIC50 value against TTDC00065>
9.52287874528034

><pIC50 value against TTDR00716>
9.52287874528034

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.8417    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125    1.6583    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4167    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    0.4833    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8417    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    1.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4750    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    0.4083    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5542    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2625    2.4958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125    2.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.5625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  6  1  0     0  0
  4  5  2  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9 10  1  0     0  0
 10  2  2  0     0  0
 11  7  1  0     0  0
 12 16  1  0     0  0
 13  1  1  0     0  0
 14  5  1  0     0  0
 15  4  1  0     0  0
 16 15  1  0     0  0
 17 13  3  0     0  0
 18 19  3  0     0  0
 19 25  1  0     0  0
 20  6  2  0     0  0
 21 12  1  0     0  0
 22 14  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 29  1  0     0  0
 26  3  1  0     0  0
 27 22  2  0     0  0
 28  7  1  0     0  0
 29 24  2  0     0  0
 30 23  1  0     0  0
 31 27  1  0     0  0
 32 11  1  0     0  0
 33 14  2  0     0  0
 34 33  1  0     0  0
 35 34  2  0     0  0
  4  3  1  0     0  0
 35 27  1  0     0  0
 30 25  2  0     0  0
 11  9  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.27572413039921

><pIC50 value against TTDR00716>
8.27572413039921

$$$$

          11280715222D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042    1.6500    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.9375   -2.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10 17  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16  6  1  0     0  0
 17  9  2  0     0  0
 18  5  1  0     0  0
  4 19  1  6     0  0
 20  2  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
 23 21  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  6  3  1  0     0  0
 16 22  2  0     0  0
 28 29  1  0     0  0
 10 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.62893213772826

><pIC50 value against TTDR00716>
7.62893213772826

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.8792   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1667   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292    1.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 18  1  0     0  0
  4  1  2  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 10  1  0     0  0
 10 14  2  0     0  0
 11  1  1  0     0  0
 12 13  2  0     0  0
 13  3  1  0     0  0
 14 16  1  0     0  0
 15 21  1  0     0  0
 16  8  1  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19  4  1  0     0  0
 20 17  1  0     0  0
 21  9  1  0     0  0
 22 24  2  0     0  0
 23  9  1  0     0  0
 24 27  1  0     0  0
 25  9  1  0     0  0
 26 15  1  0     0  0
 27 16  2  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 30 29  1  0     0  0
 20 19  2  0     0  0
 10 22  1  0     0  0
  2 12  1  0     0  0
 30 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7

><pIC50 value against TTDR00716>
7

$$$$

          11280715392D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6917   -2.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2292   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  6  1  0     0  0
  5 13  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 14  2  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12  5  2  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15  2  1  0     0  0
 16  4  2  0     0  0
 17  8  1  0     0  0
 18  7  2  0     0  0
 19 11  1  0     0  0
 20 10  2  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 17  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 25  2  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
 10  3  1  0     0  0
 20 26  1  0     0  0
 28 29  2  0     0  0
 11  9  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.27818938478745

><pIC50 value against TTDR00716>
6.27818938478745

$$$$

          11280715202D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
   11.2042   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.5000    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6375   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -1.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9250   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -1.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    9.7792   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2125   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -2.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3542   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -1.5000    0.0000 S   0  0  0  0  0  0           0  0  0
    6.9250   -2.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2042   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2125   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -2.3250    0.0000 C   0  0  3  0  0  0           0  0  0
   14.0667   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6375   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542   -3.5625    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7750   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0667   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  5  2  0     0  0
 16 29  2  0     0  0
 17 19  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 11  1  0     0  0
 21 17  1  0     0  0
  7 22  1  6     0  0
 23  5  1  0     0  0
  9 24  1  6     0  0
 25 33  1  0     0  0
 26 21  1  0     0  0
 27 21  2  0     0  0
 28  6  1  0     0  0
 29 27  1  0     0  0
 30 26  2  0     0  0
 31 28  2  0     0  0
 32 11  1  0     0  0
 33 24  1  0     0  0
 34 31  1  0     0  0
 35 20  1  0     0  0
 36 22  1  0     0  0
 37 25  1  0     0  0
 38 22  1  0     0  0
 39 36  1  0     0  0
 40 32  2  0     0  0
 41 40  1  0     0  0
 20 34  2  0     0  0
 41 35  2  0     0  0
 16 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.76955107862173

><pIC50 value against TTDR00716>
7.76955107862173

$$$$

          11280714492D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    5.7500   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -4.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667   -1.7625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0417   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -6.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -5.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5917   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  9  2  0     0  0
  5 16  1  0     0  0
  6  1  1  0     0  0
  7  8  3  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  1  2  0     0  0
 13 14  2  0     0  0
 14  5  1  0     0  0
 15 12  1  0     0  0
 16 15  1  0     0  0
 17  6  2  0     0  0
 18 11  1  0     0  0
 19 10  2  0     0  0
 20 15  2  0     0  0
 21 18  2  0     0  0
 22 11  1  0     0  0
 23 19  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 20 17  1  0     0  0
 19 21  1  0     0  0
 13  4  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7

><pIC50 value against TTDR00716>
7

$$$$

          11280715162D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
    2.7667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -0.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -1.2542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5208   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -0.8375    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -0.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5208   -2.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9333   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0833   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    0.5750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1917   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.2917    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.2333   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  7  2  0     0  0
 12  5  2  0     0  0
 13  6  1  0     0  0
 14 16  1  0     0  0
 15  5  1  0     0  0
 16 11  1  0     0  0
 17 20  1  0     0  0
  3 18  1  6     0  0
 19 18  1  0     0  0
  6 20  1  1     0  0
 21  7  1  0     0  0
 22 21  2  0     0  0
 23 22  1  0     0  0
 24 19  1  0     0  0
 23 16  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.22184874961636

><pIC50 value against TTDR00716>
7.22184874961636

$$$$

          11280715252D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    5.3625   -4.2125    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1042   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750  -10.4000    0.0000 N   0  3  0  0  0  0           0  0  0
    6.7125   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -6.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3625   -5.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667  -11.2250    0.0000 O   0  5  0  0  0  0           0  0  0
    7.0750   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -7.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -9.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792   -5.1917    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.0792   -8.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -3.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3625   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -4.6250    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 25  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  6 19  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  4  2  0     0  0
 10  7  2  0     0  0
  1 11  1  1     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16 13  2  0     0  0
 17  5  1  0     0  0
 18 22  1  0     0  0
 19 23  1  0     0  0
 20  8  2  0     0  0
 21 14  1  0     0  0
 22 11  1  0     0  0
 23 11  1  0     0  0
 24 29  1  0     0  0
 25 30  2  0     0  0
 26  4  1  0     0  0
 27 15  1  0     0  0
 28 16  1  0     0  0
 29 27  2  0     0  0
 30 27  1  0     0  0
 31 10  1  0     0  0
 32 14  2  0     0  0
 33 32  1  0     0  0
  1 34  1  6     0  0
  6 18  1  0     0  0
 17 21  1  0     0  0
 31 33  2  0     0  0
 16  9  1  0     0  0
 24  3  2  0     0  0
M  CHG  2   3   1  12  -1
M  END

><pIC50 value against TTDC00065>
7.72124639904717

><pIC50 value against TTDR00716>
7.72124639904717

$$$$

          11280715262D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    2.9792   -4.6250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -5.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9792   -3.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6792   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0042   -6.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4042   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9875   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -6.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -3.9167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2583   -3.5042    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7 12  2  0     0  0
  8  4  1  0     0  0
  9 11  2  0     0  0
 10  1  1  0     0  0
 11 16  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14  2  1  0     0  0
 15 17  2  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 14  2  0     0  0
 22  9  1  0     0  0
 23 19  2  0     0  0
 24 18  2  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
  2  5  2  0     0  0
  7 15  1  0     0  0
 21 24  1  0     0  0
 20 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.69897000433602

><pIC50 value against TTDR00716>
6.69897000433602

$$$$

          11280714542D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -0.2708   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.5542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2708   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.2083    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3667    0.2958    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    0.1125    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.8625    0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    1.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2417    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4750    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3125    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0000    0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4333   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125    2.9708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.0958   -2.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.9583   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12 15  1  0     0  0
 13  6  1  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  8  1  0     0  0
 18  5  1  0     0  0
 19  7  2  0     0  0
 20 13  2  0     0  0
 21 11  2  0     0  0
 22  5  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 20  1  0     0  0
 26  3  1  0     0  0
 27 29  2  0     0  0
 28 23  2  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 27  1  0     0  0
 32  9  1  0     0  0
 33 13  1  0     0  0
 34 33  2  0     0  0
 35 34  1  0     0  0
 16 19  1  0     0  0
 11 17  1  0     0  0
 35 25  2  0     0  0
 27 28  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.53760200210104

><pIC50 value against TTDR00716>
7.53760200210104

$$$$

  Mrv0541 04051115152D          

 32 36  0  0  0  0            999 V2000
    0.9935   -1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   -2.3318    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771   -2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0979   -1.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581   -2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650   -2.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    1.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    2.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    3.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    3.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787    4.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    4.9432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    4.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502    3.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
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  7  6  2  0  0  0  0
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  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 24 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 30  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

><pIC50 value against TTDC00065>
7.39794000867204

><pIC50 value against TTDR00716>
7.39794000867204

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
   -1.0083   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958   -1.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6167   -1.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0917   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7875   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542   -1.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5750   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -3.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4125   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0500   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5750   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  5  7  1  1     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 14  3  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14 18  1  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 17  1  2  0     0  0
 18 22  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25  7  1  0     0  0
 26 27  1  0     0  0
 27 33  1  0     0  0
 28 20  1  0     0  0
 29 20  2  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 25  1  0     0  0
 33 32  1  0     0  0
 34 29  1  0     0  0
 35 28  2  0     0  0
 36 31  2  0     0  0
 37 30  1  0     0  0
 38 34  2  0     0  0
 39 36  1  0     0  0
 13  9  1  0     0  0
 10  6  2  0     0  0
 35 38  1  0     0  0
 18 21  1  0     0  0
 39 37  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.3767507096021

><pIC50 value against TTDR00716>
7.3767507096021

$$$$

          11280715402D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    4.2917   -1.9792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8875   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2000   -3.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6917   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  6     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17  5  2  0     0  0
 18  7  1  0     0  0
 19 25  1  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22  8  2  0     0  0
 23 11  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26  9  2  0     0  0
 27 31  1  0     0  0
 28 10  1  0     0  0
 29 23  1  0     0  0
 30 28  2  0     0  0
 31 29  2  0     0  0
 20 18  1  0     0  0
  4 12  1  0     0  0
 26 30  1  0     0  0
 16 21  2  0     0  0
 27 19  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.72124639904717

><pIC50 value against TTDR00716>
6.72124639904717

$$$$

          11280714542D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    4.7292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1417   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5875   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -0.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -3.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.7000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1917   -3.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3292   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9 12  1  0     0  0
 10  5  2  0     0  0
 11  4  1  0     0  0
 12  2  2  0     0  0
 13 17  1  0     0  0
 14  1  1  0     0  0
 15  9  2  0     0  0
 16 11  1  0     0  0
 17  4  2  0     0  0
 18  8  1  0     0  0
 19 10  1  0     0  0
 20  6  2  0     0  0
 21 14  2  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24  8  1  0     0  0
 25  3  1  0     0  0
 26 21  1  0     0  0
 27 30  1  0     0  0
 28 25  1  0     0  0
 29 22  1  0     0  0
 30 23  2  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 11  1  0     0  0
 34 14  1  0     0  0
 35 34  2  0     0  0
 36 35  1  0     0  0
  3  5  1  0     0  0
 36 26  2  0     0  0
 10 15  1  0     0  0
 28 19  1  0     0  0
 27 29  2  0     0  0
 16 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.22184874961636

><pIC50 value against TTDR00716>
8.22184874961636

$$$$

          11280715342D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    4.4000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3000   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9000   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5000   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7042   -4.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -0.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8042   -0.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.7542   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  4  1  0     0  0
 14 18  1  0     0  0
 15 19  1  0     0  0
 16 11  1  0     0  0
 17 10  1  0     0  0
 18  9  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22  3  2  0     0  0
 23 32  1  0     0  0
 24  6  2  0     0  0
 25 17  2  0     0  0
 26 27  1  0     0  0
 27 13  2  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 30 22  1  0     0  0
 31 34  1  0     0  0
 32 36  2  0     0  0
 33 35  1  0     0  0
 34 30  1  0     0  0
 35 31  2  0     0  0
 36 31  1  0     0  0
 14  7  1  0     0  0
 20 21  1  0     0  0
 26 16  2  0     0  0
 25 24  1  0     0  0
 33 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.52287874528034

><pIC50 value against TTDR00716>
7.52287874528034

$$$$

          11280714582D 1   1.00000     0.00000     0

 40 46  0     1  0            999 V2000
    2.0667   -4.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5542   -3.9417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0667   -4.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0000   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5542   -5.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6000   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0292   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -5.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.6417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 10  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
  1 13  1  1     0  0
 14  8  1  0     0  0
 15 16  1  0     0  0
  5 16  1  6     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19 26  1  0     0  0
 20  6  2  0     0  0
 21 11  1  0     0  0
 22  8  2  0     0  0
 23 19  1  0     0  0
 24 14  1  0     0  0
 25 13  2  0     0  0
 26 21  2  0     0  0
 27 13  1  0     0  0
 28  7  2  0     0  0
 29 33  1  0     0  0
 30 10  2  0     0  0
 31 24  1  0     0  0
 32 14  2  0     0  0
 33 18  1  0     0  0
 34 24  2  0     0  0
 35 31  1  0     0  0
 36 37  2  0     0  0
 37 30  1  0     0  0
 38 32  1  0     0  0
 39 38  2  0     0  0
  3 40  1  1     0  0
 12  4  1  0     0  0
  2 15  1  6     0  0
  2  7  1  0     0  0
 36 28  1  0     0  0
 18 19  2  0     0  0
 23 29  1  0     0  0
 39 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.3767507096021

><pIC50 value against TTDR00716>
6.3767507096021

$$$$

          11280715242D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    7.9792   -8.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5750   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -8.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -9.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0917   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125  -10.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.7792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000  -10.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -9.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4250   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -9.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -9.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0417   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -9.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -9.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4500   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4500   -9.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8 15  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14 16  3  0     0  0
 15  5  2  0     0  0
 16 20  1  0     0  0
 17  4  1  0     0  0
 18  2  2  0     0  0
 19 11  2  0     0  0
 20 24  2  0     0  0
 21 17  1  0     0  0
 22  6  2  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27 11  1  0     0  0
 28 22  1  0     0  0
 12 29  1  1     0  0
 30 28  2  0     0  0
 31 19  1  0     0  0
 32 29  1  0     0  0
 33 32  1  0     0  0
 34 33  1  0     0  0
  3  9  1  0     0  0
 19 30  1  0     0  0
 13  8  2  0     0  0
 23 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.35654732351381

><pIC50 value against TTDR00716>
9.35654732351381

$$$$

          11280715152D 1   1.00000     0.00000     0

 27 26  0     1  0            999 V2000
   10.1000   -3.2750    0.0000 P   0  0  3  0  0  0           0  0  0
    8.6750   -3.2792    0.0000 C   0  0  2  0  0  0           0  0  0
    9.3875   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2500   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125   -3.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0917   -4.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5375   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6875   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5875   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  1     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8 18  1  0     0  0
  9  4  2  0     0  0
 10  8  2  0     0  0
 11  6  2  0     0  0
 12 15  2  0     0  0
 13 14  2  0     0  0
 14 21  1  0     0  0
 15 20  1  0     0  0
 16  1  1  0     0  0
 17  1  1  0     0  0
 18  6  1  0     0  0
 19  4  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 10  1  0     0  0
 23 12  1  0     0  0
 24 10  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.30102999566398

><pIC50 value against TTDR00716>
7.30102999566398

$$$$

          11280715502D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
   -0.7332    1.8702    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5461    1.0626    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2454    0.8249    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1343    2.4319    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8492    1.3932    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6570    2.1956    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1676    2.8560    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6110    1.0398    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9957    2.8703    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5193    2.2245    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3475    1.4143    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9662    0.8606    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7528    1.1194    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9238    1.9355    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3030    2.4838    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6110    0.2160    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9067   -0.2013    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9132   -1.0232    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6373   -1.4253    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3465   -1.0012    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3344   -0.1798    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6373   -2.2491    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3534   -2.6641    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5202    2.1073    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.7048    2.1965    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0573   -1.4132    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0573   -2.2349    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7776   -0.9981    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4898   -1.4085    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2020   -0.9957    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9093   -1.4114    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6241   -1.0017    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6262   -0.1766    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9086    0.2364    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1982   -0.1769    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9276   -2.6622    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2128   -2.2528    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4992   -2.6673    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2140   -2.2579    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2170   -1.4341    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9319   -1.0248    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5051   -1.0197    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2099   -1.4290    0.0000 C   0  0  0  0  0  0           0  0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 36 37  1  0     0  0
 19 20  1  0     0  0
 37 38  1  0     0  0
 20 21  1  0     0  0
 38 39  1  0     0  0
  4  1  1  0     0  0
 39 40  1  0     0  0
 19 22  1  0     0  0
 40 41  2  0     0  0
 22 23  2  0     0  0
 40 42  1  0     0  0
 10 11  2  0     0  0
 42 43  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.10237290870956

><pIC50 value against TTDR00716>
8.10237290870956

$$$$

          11280715502D 1   1.00000     0.00000     0

 43 48  0     0  0            999 V2000
    2.8516  -19.9696    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0972  -15.4811    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9106  -16.2861    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1216  -16.5253    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4985  -14.9181    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5173  -15.9580    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7099  -15.1537    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1999  -14.4953    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7622  -16.3094    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3704  -14.4805    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1538  -15.1236    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0174  -15.9358    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5997  -16.4881    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3881  -16.2294    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5559  -15.4133    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375  -14.8646    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7502  -17.1333    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4603  -17.5510    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4503  -18.3714    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7326  -18.7768    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0233  -18.3556    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0317  -17.5291    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7236  -19.6006    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0057  -20.0049    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8857  -15.2423    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.3378  -15.1532    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6949  -18.7596    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7041  -19.5834    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4038  -18.3396    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4327  -20.0203    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1507  -19.6161    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1568  -18.7952    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8706  -18.3910    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5821  -18.8071    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5752  -19.6321    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8568  -20.0408    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1219  -18.7436    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1312  -19.5675    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9531  -20.7871    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625  -20.9469    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1646  -20.2265    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6037  -19.6216    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7633  -18.8132    0.0000 C   0  0  0  0  0  0           0  0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
  5  2  1  0     0  0
 20 23  1  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
  2 25  1  0     0  0
  3  4  1  0     0  0
 15 26  1  0     0  0
 12 13  1  0     0  0
 21 27  1  0     0  0
  6  7  1  0     0  0
 27 28  2  0     0  0
 13 14  2  0     0  0
 27 29  1  0     0  0
  4  6  2  0     0  0
 23 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  7  8  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  2  3  2  0     0  0
  9 17  1  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 17 18  1  0     0  0
 29 37  1  0     0  0
  6  9  1  0     0  0
 37 38  1  0     0  0
 38  1  1  0     0  0
  1 39  2  0     0  0
  7  5  2  0     0  0
  8 10  1  0     0  0
  9 12  1  0     0  0
 10 11  1  0     0  0
 39 40  1  0     0  0
 40 41  2  0     0  0
 41 42  1  0     0  0
 42  1  1  0     0  0
 17 22  1  0     0  0
 42 43  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.13667713987954

><pIC50 value against TTDR00716>
8.13667713987954

$$$$

          11280715082D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    4.7417   -1.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6000   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1417   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -1.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4875   -5.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.4542    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 10  1  0     0  0
  6 16  1  0     0  0
  7  8  1  0     0  0
  8 20  1  0     0  0
  9 13  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  7  2  0     0  0
 13  3  1  0     0  0
 14 15  3  0     0  0
 15 12  1  0     0  0
 16  4  2  0     0  0
 17  9  1  0     0  0
 18  1  1  0     0  0
 19  2  1  0     0  0
 20 22  2  0     0  0
 21  5  2  0     0  0
 22  5  1  0     0  0
 23 18  1  0     0  0
 24  7  1  0     0  0
 25  3  2  0     0  0
 26 24  2  0     0  0
 27 12  1  0     0  0
 28 21  1  0     0  0
 29 20  1  0     0  0
 30 26  1  0     0  0
 31 21  1  0     0  0
 13 23  1  0     0  0
 29 28  2  0     0  0
  6 11  2  0     0  0
 26 19  1  0     0  0
 30 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715272D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    1.4542   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -2.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1292   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250    0.8708    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3667    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5250   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  8  1  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12 16  1  0     0  0
 13 15  1  0     0  0
 14  3  2  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 10  1  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21 25  1  0     0  0
 22 26  2  0     0  0
 23  8  1  0     0  0
 24  9  1  0     0  0
 25 18  2  0     0  0
 26 18  1  0     0  0
 27 20  2  0     0  0
 28 19  2  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
  2 13  1  0     0  0
 11  7  1  0     0  0
 29 24  2  0     0  0
 23 30  2  0     0  0
 17 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.63827216398241

><pIC50 value against TTDR00716>
5.63827216398241

$$$$

          11280715352D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.0250   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -1.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1292    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7375   -1.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7417   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000    0.9083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -5.7042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5917   -3.6292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1042   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9 11  3  0     0  0
 10  1  2  0     0  0
 11 20  1  0     0  0
 12 16  1  0     0  0
 13  4  1  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  7  1  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 13  2  0     0  0
 20 23  2  0     0  0
 21 25  2  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28  2  1  0     0  0
 29  6  1  0     0  0
 30 29  2  0     0  0
 31 30  1  0     0  0
  3  8  2  0     0  0
 20 24  1  0     0  0
 14 21  1  0     0  0
 22 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.4089353929735

><pIC50 value against TTDR00716>
6.4089353929735

$$$$

          11280715312D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    6.0417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -1.8625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9375   -2.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0125   -4.4792    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1625   -4.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -4.1042    0.0000 O   0  5  0  0  0  0           0  0  0
    7.6417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8042   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792    0.2625    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.0167   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2417   -0.6167    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.5792   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6 27  2  0     0  0
  7 18  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 22  1  0     0  0
  4 15  1  6     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18 25  1  0     0  0
 19 24  1  0     0  0
 20 10  2  0     0  0
 21  8  2  0     0  0
 22 11  2  0     0  0
 23  5  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28  9  1  0     0  0
 29 20  1  0     0  0
 30 16  1  0     0  0
 31 14  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
  9 14  2  0     0  0
 10 17  1  0     0  0
  7 19  1  0     0  0
 29 23  2  0     0  0
  6 26  1  0     0  0
M  CHG  2   6   1  13  -1
M  END

><pIC50 value against TTDC00065>
8.58502665202918

><pIC50 value against TTDR00716>
8.58502665202918

$$$$

          11280714592D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    4.4667   -1.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8750   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4500   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -1.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6417   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -0.3625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2375   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0292   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5000   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 12  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9 17  1  0     0  0
 10 11  1  0     0  0
 11 20  1  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14 10  2  0     0  0
 15 16  3  0     0  0
 16 14  1  0     0  0
 17  4  2  0     0  0
 18  3  1  0     0  0
 19  2  2  0     0  0
 20 21  2  0     0  0
 21  8  1  0     0  0
 22 10  1  0     0  0
 23 22  2  0     0  0
 24  8  1  0     0  0
 25 14  1  0     0  0
 26 24  1  0     0  0
 27  1  1  0     0  0
 28 26  2  0     0  0
 29 23  1  0     0  0
 30  5  1  0     0  0
 31  6  1  0     0  0
  7 32  1  1     0  0
 33 31  2  0     0  0
 34 33  1  0     0  0
 24 34  2  0     0  0
 20 28  1  0     0  0
  9 13  2  0     0  0
 23 18  1  0     0  0
 29 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.85387196432176

><pIC50 value against TTDR00716>
7.85387196432176

$$$$

  SciTegic08261113352D

 30 33  0  0  0  0            999 V2000
    3.9792   -3.4792    0.0000 C   0  0
    4.4750   -4.1417    0.0000 C   0  0
    3.9917   -4.8167    0.0000 N   0  0
    3.6792   -2.0792    0.0000 C   0  0
    4.2292   -2.6917    0.0000 C   0  0
    3.2000   -3.7417    0.0000 C   0  0
    3.9292   -1.3000    0.0000 N   0  0
    3.2042   -4.5667    0.0000 C   0  0
    5.2917   -4.1417    0.0000 C   0  0
    3.3667   -0.6875    0.0000 C   0  0
    2.8667   -2.2625    0.0000 O   0  0
    0.9625   -1.2167    0.0000 N   0  0
    4.7292   -1.1250    0.0000 C   0  0  2  0  0  0
    2.5667   -0.8625    0.0000 C   0  0
    2.4792   -3.3292    0.0000 C   0  0
    2.4792   -4.9792    0.0000 C   0  0
    1.5167   -1.8292    0.0000 C   0  0
    1.2125   -0.4292    0.0000 C   0  0
    5.7125   -4.8542    0.0000 C   0  0
    5.7000   -3.4250    0.0000 C   0  0
    5.2792   -1.7292    0.0000 C   0  0
    4.9792   -0.3375    0.0000 C   0  0
    2.3167   -1.6500    0.0000 C   0  0
    2.0167   -0.2542    0.0000 C   0  0
    1.7667   -3.7417    0.0000 C   0  0
    1.7667   -4.5667    0.0000 C   0  0
    6.0917   -1.5542    0.0000 C   0  0
    6.5375   -4.8500    0.0000 C   0  0
    6.5250   -3.4167    0.0000 C   0  0
    6.9417   -4.1292    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  5  1  0
  5  1  1  0
  6  1  1  0
  7  4  1  0
  8  6  1  0
  9  2  1  0
 10  7  1  0
 11  4  2  0
 12 18  2  0
 13  7  1  0
 14 10  1  0
 15  6  2  0
 16  8  2  0
 17 23  2  0
 18 24  1  0
 19  9  2  0
 20  9  1  0
 21 13  1  0
 13 22  1  1
 23 14  1  0
 24 14  2  0
 25 15  1  0
 26 25  2  0
 27 21  1  0
 28 19  1  0
 29 20  2  0
 30 29  1  0
  8  3  1  0
 16 26  1  0
 28 30  2  0
 17 12  1  0
M  END

><pIC50 value against TTDC00065>
7.11350927482752

><pIC50 value against TTDR00716>
7.11350927482752

$$$$

          11280715392D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    9.0167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -2.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1875   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -1.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7792   -2.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2292   -1.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7792   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7875   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -2.4667    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0083   -5.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -3.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0167   -3.7917    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5417   -3.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0167   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2500   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 12  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 27  1  0     0  0
 10 13  3  0     0  0
 11  3  2  0     0  0
 12  9  1  0     0  0
 13 29  1  0     0  0
 14  2  1  0     0  0
 15 21  1  0     0  0
 16 23  1  0     0  0
 17 22  1  0     0  0
 18  1  2  0     0  0
 19  4  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
 24 16  1  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27 20  1  0     0  0
 28 19  1  0     0  0
 29 32  2  0     0  0
 30 14  1  0     0  0
 31 33  2  0     0  0
 32 34  1  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
 28  9  1  0     0  0
 15 26  1  0     0  0
 24 17  1  0     0  0
 15 25  1  0     0  0
  8  6  2  0     0  0
 31 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.69897000433602

><pIC50 value against TTDR00716>
6.28650945690606

$$$$

          11280715372D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    3.8750   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8667   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5875   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -1.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3000   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7292   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8750   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -2.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3042   -4.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1542   -4.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0125   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7250   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375    0.8125    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5792   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  2  2  0     0  0
 11 14  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  8  1  0     0  0
 15  3  2  0     0  0
 16  4  2  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19 11  2  0     0  0
 20 27  2  0     0  0
 21 12  1  0     0  0
 22 10  1  0     0  0
 23 11  1  0     0  0
 14 24  1  1     0  0
 25 29  1  0     0  0
 26  9  2  0     0  0
 27 22  1  0     0  0
 28 38  2  0     0  0
 29 24  1  0     0  0
 30 18  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 21  1  0     0  0
 34 18  2  0     0  0
 35 25  1  0     0  0
 36 22  2  0     0  0
 37 26  1  0     0  0
 38 36  1  0     0  0
 39 37  2  0     0  0
 17 13  2  0     0  0
 39 34  1  0     0  0
 20 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.04095860767891

><pIC50 value against TTDR00716>
9.04095860767891

$$$$

          11280714492D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    5.7917   -4.9750    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5125   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9125   -4.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5167   -7.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5125   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -5.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3667   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -6.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.7917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2292   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -3.3000    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6 13  2  0     0  0
  7 19  1  0     0  0
  8 10  3  0     0  0
  9  2  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14  4  1  0     0  0
 15  3  2  0     0  0
 16 17  2  0     0  0
 17  7  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20  5  2  0     0  0
 21 23  1  0     0  0
 22  4  1  0     0  0
 23  9  2  0     0  0
 24 18  2  0     0  0
 25 21  1  0     0  0
 24 20  1  0     0  0
 21 14  2  0     0  0
 16  6  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.26760624017703

><pIC50 value against TTDR00716>
5.26760624017703

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    2.6417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1167   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 17  1  0     0  0
  6 10  1  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9 11  3  0     0  0
 10  5  2  0     0  0
 11 21  1  0     0  0
 12  2  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  1  2  0     0  0
 17 18  1  0     0  0
 20 18  1  1     0  0
 19 14  1  0     0  0
 20 12  1  0     0  0
 21 26  2  0     0  0
 22 13  1  0     0  0
 23  7  1  0     0  0
 24  3  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 22  2  0     0  0
 29 31  1  0     0  0
 30 23  1  0     0  0
 31 24  2  0     0  0
 20 19  1  0     0  0
 29 15  2  0     0  0
  6  8  2  0     0  0
 25 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.82390874094432

><pIC50 value against TTDR00716>
6.82390874094432

$$$$

          11280715022D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    5.5917   -1.1500    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.8583   -2.4000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1458   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.1500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1458   -1.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4417   -5.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3250   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7667   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 12  1  0     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 23  1  0     0  0
 10 15  3  0     0  0
 11  3  2  0     0  0
 12  9  1  0     0  0
 13  7  1  0     0  0
 14 22  1  0     0  0
 15 25  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  2  1  0     0  0
 19  4  2  0     0  0
 20  5  1  0     0  0
 21  5  1  0     0  0
 22 13  1  0     0  0
 23 21  1  0     0  0
 24 20  1  0     0  0
 25 29  1  0     0  0
 26 18  1  0     0  0
 27  1  1  0     0  0
 28 30  1  0     0  0
 29 31  2  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32  7  2  0     0  0
 33 13  2  0     0  0
 34 32  1  0     0  0
 35 34  2  0     0  0
 33 35  1  0     0  0
  9 24  1  0     0  0
  8  6  2  0     0  0
 25 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.74472749489669

><pIC50 value against TTDR00716>
7.00436480540245

$$$$

          11280714532D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    4.2917   -2.7417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1500   -3.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2875   -3.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8542   -3.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5667   -3.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1500   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -3.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5792   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -5.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7792   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3750   -1.7250    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1583   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -3.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -2.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7417   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  1  1  0     0  0
 11  9  1  0     0  0
 12 10  1  0     0  0
 13  3  1  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 17  1  0     0  0
  9 17  1  6     0  0
 18 15  1  0     0  0
 19 11  2  0     0  0
 20  8  2  0     0  0
 21 16  2  0     0  0
 22  7  1  0     0  0
 23 11  1  0     0  0
  1 24  1  1     0  0
  2 25  1  1     0  0
 26 16  1  0     0  0
 27 28  1  0     0  0
 28 22  1  0     0  0
 29 22  1  0     0  0
 30 27  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 33 31  1  0     0  0
 14 13  1  0     0  0
  4  5  1  0     0  0
 18  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.72124639904717

><pIC50 value against TTDR00716>
6.72124639904717

$$$$

          11280714492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.2167    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -0.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8250   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -0.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0500    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    1.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4375    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875    1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1292    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -5.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2750    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    2.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0542   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -0.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500    3.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875    3.2458    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 10  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  3  0     0  0
  9 14  1  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13 16  3  0     0  0
 14  1  2  0     0  0
 15 18  3  0     0  0
 16 17  1  0     0  0
 17 21  2  0     0  0
 18 25  1  0     0  0
 19 11  1  0     0  0
 20  7  2  0     0  0
 21 20  1  0     0  0
 22  8  1  0     0  0
 23 11  1  0     0  0
 24  2  1  0     0  0
 25 29  1  0     0  0
 26  6  1  0     0  0
 27 22  2  0     0  0
 28 22  1  0     0  0
 29 28  2  0     0  0
 30 27  1  0     0  0
 31  5  1  0     0  0
 32 26  2  0     0  0
 33 19  2  0     0  0
 34 32  1  0     0  0
 35 23  1  0     0  0
 36 35  2  0     0  0
  9 12  2  0     0  0
 17  4  1  0     0  0
 30 25  2  0     0  0
 23 34  2  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715232D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    0.4667    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8583    0.6458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2750    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792    0.1375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8083    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4583    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7875   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    3.0083    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.4917    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 15  1  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  5  1  0     0  0
 15  9  2  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 19  2  0     0  0
 21  8  2  0     0  0
 22 23  1  0     0  0
 23 26  2  0     0  0
 24 16  2  0     0  0
 25 24  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28  8  1  0     0  0
 29 18  1  0     0  0
 30 22  1  0     0  0
 31 29  2  0     0  0
 32 30  2  0     0  0
  5  2  1  0     0  0
 14 25  2  0     0  0
 22 18  2  0     0  0
 10 13  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.89962945488244

><pIC50 value against TTDR00716>
5.89962945488244

$$$$

  SciTegic01161211223D

 30 33  0  0  0  0            999 V2000
   11.2027   -6.2166    0.0000 C   0  0
   11.2016   -7.0440    0.0000 C   0  0
   11.9164   -7.4569    0.0000 C   0  0
   12.6328   -7.0435    0.0000 C   0  0
   12.6300   -6.2130    0.0000 C   0  0
   11.9146   -5.8039    0.0000 C   0  0
   10.4882   -5.8043    0.0000 Cl  0  0
   13.3429   -5.7978    0.0000 C   0  0
   14.0589   -6.2076    0.0000 N   0  0
   14.1519   -7.0267    0.0000 C   0  0
   14.9595   -7.1952    0.0000 C   0  0
   15.3694   -6.4791    0.0000 C   0  0  2  0  0  0
   14.8150   -5.8682    0.0000 C   0  0
   16.1895   -6.3897    0.0000 N   0  0
   16.6770   -7.0553    0.0000 C   0  0
   17.4971   -6.9659    0.0000 C   0  0
   18.0533   -7.5732    0.0000 N   0  0
   18.8057   -7.2348    0.0000 C   0  0
   18.7163   -6.4146    0.0000 N   0  0
   17.9086   -6.2463    0.0000 C   0  0
   17.8867   -8.3812    0.0000 C   0  0
   18.5031   -8.9295    0.0000 C   0  0
   18.3347   -9.7379    0.0000 C   0  0
   18.9503  -10.2859    0.0000 C   0  0
   19.7343  -10.0263    0.0000 C   0  0
   19.8992   -9.2136    0.0000 C   0  0
   19.2822   -8.6691    0.0000 C   0  0
   20.3524  -10.5703    0.0000 C   0  0
   20.9696  -11.1177    0.0000 N   0  0
   13.3398   -4.9728    0.0000 O   0  0
  1  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
 16 17  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  2  0
  4  5  1  0
 17 21  1  0
  2  3  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
  6  1  1  0
 23 24  1  0
 10 11  1  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 13  9  1  0
  1  2  2  0
 28 29  3  0
 25 28  1  0
 12 14  1  1
  8 30  2  0
M  END

><pIC50 value against TTDC00065>
7.56863623584101

><pIC50 value against TTDR00716>
7.56863623584101

$$$$

          11280715262D 1   1.00000     0.00000     0

 45 49  0     0  0            999 V2000
    8.1542    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250    1.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7250    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    0.0958    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5667    0.1083    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8500    1.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -3.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5792   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5917    2.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6667    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417    2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4417   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8750   -4.0167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7375   -4.3167    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5667   -2.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0042    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -3.6250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.0500   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 17  1  0     0  0
 10 21  1  0     0  0
 11 14  2  0     0  0
 12 27  1  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15  1  1  0     0  0
 16  3  1  0     0  0
 17 16  1  0     0  0
 18 15  3  0     0  0
 19  8  1  0     0  0
 20 23  3  0     0  0
 21  7  2  0     0  0
 22  5  1  0     0  0
 23 24  1  0     0  0
 24 29  2  0     0  0
 25 11  1  0     0  0
 26  4  2  0     0  0
 27 38  1  0     0  0
 28 13  2  0     0  0
 29 28  1  0     0  0
 30 22  2  0     0  0
 31 22  1  0     0  0
 32 25  2  0     0  0
 33 25  1  0     0  0
 34 12  1  0     0  0
 35 12  1  0     0  0
 36 12  1  0     0  0
 37  2  1  0     0  0
 38 41  1  0     0  0
 39 42  1  0     0  0
 40 30  1  0     0  0
 41 31  2  0     0  0
 42 33  2  0     0  0
 43 32  1  0     0  0
 44 39  1  0     0  0
 45  8  1  0     0  0
  3  2  1  0     0  0
 38 40  2  0     0  0
 19 10  2  0     0  0
 24 11  1  0     0  0
 39 43  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.18708664335714

><pIC50 value against TTDR00716>
8.18708664335714

$$$$

          11280715362D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0375   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    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  8  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 10  3  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  2  2  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18 12  2  0     0  0
 19 25  2  0     0  0
 20  9  1  0     0  0
 21 12  1  0     0  0
 14 22  1  1     0  0
 23 27  1  0     0  0
 24  7  2  0     0  0
 25 20  1  0     0  0
 26 33  2  0     0  0
 27 22  1  0     0  0
 28 17  1  0     0  0
 29 17  2  0     0  0
 30 23  1  0     0  0
 31 20  2  0     0  0
 32 24  1  0     0  0
 33 31  1  0     0  0
 34 32  2  0     0  0
 13 16  2  0     0  0
 29 34  1  0     0  0
 26 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.22914798835786

><pIC50 value against TTDR00716>
9.22914798835786

$$$$

          11280715022D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    6.0917   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2875    1.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7000   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    2.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2167   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -0.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6042   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6167    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7875   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0625   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -5.2042    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4792    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4 16  1  0     0  0
  5 12  3  0     0  0
  6 10  1  0     0  0
  7  4  1  0     0  0
  8 19  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  7  2  0     0  0
 12 21  1  0     0  0
 13  4  2  0     0  0
 14  1  2  0     0  0
 15  9  1  0     0  0
 16  8  1  0     0  0
 17  6  2  0     0  0
 18 15  2  0     0  0
 19 18  1  0     0  0
 20  8  1  0     0  0
 21 27  1  0     0  0
 22 20  1  0     0  0
 23  6  1  0     0  0
 10 24  1  6     0  0
 25 32  1  0     0  0
 26 28  1  0     0  0
 27 29  2  0     0  0
 28 22  2  0     0  0
 29 22  1  0     0  0
 30  9  2  0     0  0
 31 30  1  0     0  0
 32 24  1  0     0  0
 33 31  2  0     0  0
 34 25  1  0     0  0
 35 23  1  0     0  0
 18 33  1  0     0  0
 21 26  2  0     0  0
 11  3  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.96859153574838

><pIC50 value against TTDR00716>
5.96859153574838

$$$$

          11280715352D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -0.3208   -0.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2667    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6250   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -5.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2125    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    2.0583    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417    2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
  2 25  1  0     0  0
  3  1  1  0     0  0
  4 20  1  0     0  0
  5 18  1  0     0  0
  6 13  2  0     0  0
  7  5  3  0     0  0
  8 16  1  0     0  0
  9 23  2  0     0  0
 10  9  1  0     0  0
 11 24  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14 29  2  0     0  0
 15 17  3  0     0  0
 16  3  1  0     0  0
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 21  1  1  0     0  0
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 26  4  2  0     0  0
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 28  7  1  0     0  0
 29 33  1  0     0  0
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 35 28  1  0     0  0
 36 28  1  0     0  0
  6 19  1  0     0  0
  9 14  1  0     0  0
  2  4  1  0     0  0
 11 12  1  0     0  0
 11 18  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8

><pIC50 value against TTDR00716>
8

$$$$

          11280715002D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
    6.4167   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -8.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -6.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -7.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    9.7042   -7.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -7.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4667   -6.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    7.6542   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.5375    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  6  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13  7  2  0     0  0
 14 16  1  0     0  0
 15  4  1  0     0  0
 16 11  1  0     0  0
 17 14  1  0     0  0
 18 22  1  0     0  0
 19  3  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 14 22  1  1     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
 12  8  2  0     0  0
 20  6  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.69897000433602

><pIC50 value against TTDR00716>
7.69897000433602

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -0.1833   -2.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.3875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0833   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2083   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2208   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0833   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1000   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  3  2  0     0  0
  6 16  1  0     0  0
  7  8  1  0     0  0
  8 20  1  0     0  0
  9 28  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12  7  2  0     0  0
 13 15  3  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16  9  2  0     0  0
 17  4  1  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
 20 21  2  0     0  0
 21  5  1  0     0  0
 22  2  2  0     0  0
 23  7  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
 26 12  1  0     0  0
 27 25  1  0     0  0
 28 29  1  0     0  0
 29 19  1  0     0  0
 30 27  2  0     0  0
 31 24  1  0     0  0
 32  3  1  0     0  0
 33 32  2  0     0  0
 34 33  1  0     0  0
 14 18  1  0     0  0
 25 34  2  0     0  0
 30 20  1  0     0  0
 24 17  1  0     0  0
  6 11  2  0     0  0
 31 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.72124639904717

><pIC50 value against TTDR00716>
9.72124639904717

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
    3.1042   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5292   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9542   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3875   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -6.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8167   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9542   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8167   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6750   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2417   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -7.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    7.3917   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2500   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3 17  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 15  1  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9 13  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14  9  2  0     0  0
 15 10  1  0     0  0
 16  1  1  0     0  0
 17  6  1  0     0  0
 18  4  2  0     0  0
 19  2  2  0     0  0
 20  3  2  0     0  0
 21  8  2  0     0  0
 22 14  1  0     0  0
 10 23  1  6     0  0
 24  8  1  0     0  0
 12 25  1  6     0  0
 26 16  1  0     0  0
 27 32  1  0     0  0
 28  9  1  0     0  0
 29  4  1  0     0  0
 30 28  2  0     0  0
 31 14  1  0     0  0
 32 25  1  0     0  0
 33 30  1  0     0  0
 34 22  1  0     0  0
 35 23  1  0     0  0
 36 27  1  0     0  0
 37 23  1  0     0  0
 38 26  2  0     0  0
 39 26  1  0     0  0
 40 35  1  0     0  0
 41 31  2  0     0  0
 42 41  1  0     0  0
 43 39  2  0     0  0
 44 38  1  0     0  0
 45 43  1  0     0  0
 45 44  2  0     0  0
 33 22  2  0     0  0
 42 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.15490195998574

><pIC50 value against TTDR00716>
7.15490195998574

$$$$

  SciTegic08261115312D

 30 33  0  0  0  0            999 V2000
    3.9792   -3.4792    0.0000 C   0  0
    4.4750   -4.1417    0.0000 C   0  0
    3.9917   -4.8167    0.0000 N   0  0
    3.6792   -2.0792    0.0000 C   0  0
    4.2292   -2.6917    0.0000 C   0  0
    3.2000   -3.7417    0.0000 C   0  0
    3.9292   -1.3000    0.0000 N   0  0
    3.2042   -4.5667    0.0000 C   0  0
    5.2917   -4.1417    0.0000 C   0  0
    3.3667   -0.6875    0.0000 C   0  0
    2.8667   -2.2625    0.0000 O   0  0
    0.9625   -1.2167    0.0000 N   0  0
    4.7292   -1.1250    0.0000 C   0  0  1  0  0  0
    2.5667   -0.8625    0.0000 C   0  0
    2.4792   -3.3292    0.0000 C   0  0
    2.4792   -4.9792    0.0000 C   0  0
    1.5167   -1.8292    0.0000 C   0  0
    1.2125   -0.4292    0.0000 C   0  0
    5.7125   -4.8542    0.0000 C   0  0
    5.7000   -3.4250    0.0000 C   0  0
    5.2792   -1.7292    0.0000 C   0  0
    4.9792   -0.3375    0.0000 C   0  0
    2.3167   -1.6500    0.0000 C   0  0
    2.0167   -0.2542    0.0000 C   0  0
    1.7667   -3.7417    0.0000 C   0  0
    1.7667   -4.5667    0.0000 C   0  0
    6.0917   -1.5542    0.0000 C   0  0
    6.5375   -4.8500    0.0000 C   0  0
    6.5250   -3.4167    0.0000 C   0  0
    6.9417   -4.1292    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  5  1  0
  5  1  1  0
  6  1  1  0
  7  4  1  0
  8  6  1  0
  9  2  1  0
 10  7  1  0
 11  4  2  0
 12 18  2  0
 13  7  1  0
 14 10  1  0
 15  6  2  0
 16  8  2  0
 17 23  2  0
 18 24  1  0
 19  9  2  0
 20  9  1  0
 21 13  1  0
 13 22  1  6
 23 14  1  0
 24 14  2  0
 25 15  1  0
 26 25  2  0
 27 21  1  0
 28 19  1  0
 29 20  2  0
 30 29  1  0
  8  3  1  0
 16 26  1  0
 28 30  2  0
 17 12  1  0
M  END

><pIC50 value against TTDC00065>
5.33837659077077

><pIC50 value against TTDR00716>
5.33837659077077

$$$$

          11280714492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    5.7667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  2  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  7  3  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  1  2  0     0  0
 11 12  2  0     0  0
 12  3  1  0     0  0
 13 10  1  0     0  0
 14  9  2  0     0  0
 15 13  1  0     0  0
 16  5  2  0     0  0
 17 13  2  0     0  0
 18 14  1  0     0  0
 19  9  1  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 19  2  0     0  0
 23 22  1  0     0  0
 17 16  1  0     0  0
 20 23  2  0     0  0
 11  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.46852108295774

><pIC50 value against TTDR00716>
6.46852108295774

$$$$

          11280715082D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    4.6167   -1.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -2.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1000   -1.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -1.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8750   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -5.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 19  1  0     0  0
  6  4  2  0     0  0
  7 18  1  0     0  0
  8  9  1  0     0  0
  9 23  1  0     0  0
 10 13  1  0     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  8  2  0     0  0
 16 17  3  0     0  0
 17 15  1  0     0  0
 18  5  2  0     0  0
 19 10  1  0     0  0
 20  3  1  0     0  0
 21 11  1  0     0  0
 22  2  2  0     0  0
 23 25  2  0     0  0
 24  8  1  0     0  0
 25 12  1  0     0  0
 26 20  1  0     0  0
 27 15  1  0     0  0
 28 26  1  0     0  0
 29  4  1  0     0  0
 30 12  2  0     0  0
 31  6  1  0     0  0
 32 30  1  0     0  0
 33 32  2  0     0  0
 34 29  2  0     0  0
 35 34  1  0     0  0
 13 21  1  0     0  0
 31 35  2  0     0  0
 23 33  1  0     0  0
  7 14  2  0     0  0
 24 26  2  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
10.2218487496164

><pIC50 value against TTDR00716>
10.2218487496164

$$$$

          11280715222D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
   -1.3250   -0.6167    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6500   -0.5792    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0708    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125   -1.0917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7250   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1708   -1.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2500   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000    2.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2750   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5833   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6000    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1333    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10 17  1  0     0  0
 11  2  1  0     0  0
 12 15  3  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 21  1  0     0  0
 16  6  1  0     0  0
 17  9  2  0     0  0
 18  3  1  0     0  0
  4 19  1  6     0  0
 20  5  2  0     0  0
 21 18  2  0     0  0
 22  5  1  0     0  0
 23 21  1  0     0  0
 24 19  1  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 27 24  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 30 26  2  0     0  0
 31 29  2  0     0  0
  6  2  1  0     0  0
 16 23  2  0     0  0
 31 30  1  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.65757731917779

><pIC50 value against TTDR00716>
7.65757731917779

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.8417    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -0.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9542    1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542   -0.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167    1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -5.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7625    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2750    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9 15  3  0     0  0
 10 14  3  0     0  0
 11  1  2  0     0  0
 12 13  1  0     0  0
 13  6  2  0     0  0
 14 26  1  0     0  0
 15 30  1  0     0  0
 16 25  1  0     0  0
 17 23  1  0     0  0
 18 12  1  0     0  0
 19  4  1  0     0  0
 20 16  1  0     0  0
 21  5  2  0     0  0
 22 18  1  0     0  0
 23  7  1  0     0  0
 24  6  1  0     0  0
 25 24  2  0     0  0
 26 31  2  0     0  0
 27 17  2  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 33  2  0     0  0
 31 27  1  0     0  0
 32 28  2  0     0  0
 33 29  1  0     0  0
 34  2  1  0     0  0
  3  8  2  0     0  0
 32 30  1  0     0  0
 21 26  1  0     0  0
 16 12  2  0     0  0
 22 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715162D 1   1.00000     0.00000     0

 31 27  0     0  0            999 V2000
    8.9792    0.0333    0.0000 P   0  0  3  0  0  0           0  0  0
    6.8875   -0.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8792    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8042    0.0333    0.0000 O   0  5  0  0  0  0           0  0  0
    8.9792   -0.7917    0.0000 O   0  5  0  0  0  0           0  0  0
    8.9792    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917    0.8750    0.0000 O   0  5  0  0  0  0           0  0  0
    6.1667    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1750   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3167   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792    0.0708    0.0000 Na  0  3  0  0  0  0           0  0  0
    9.8542   -1.4917    0.0000 Na  0  3  0  0  0  0           0  0  0
    7.1375    1.6958    0.0000 Na  0  3  0  0  0  0           0  0  0
    2.6042   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  2  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 17  2  0     0  0
 15 19  2  0     0  0
 16 18  2  0     0  0
 17 20  1  0     0  0
 18 21  1  0     0  0
 19 22  1  0     0  0
 20 13  1  0     0  0
 21 27  1  0     0  0
 22 26  1  0     0  0
 26 14  1  0     0  0
 27 15  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 15  1  0     0  0
 31 14  1  0     0  0
M  CHG  6   7  -1   8  -1  10  -1  23   1  24   1  25   1
M  END

><pIC50 value against TTDC00065>
7.08092190762393

><pIC50 value against TTDR00716>
7.08092190762393

$$$$

          11280715502D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    0.2028    0.8648    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3895    0.0598    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1785   -0.1796    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8015    1.4280    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7830    0.3880    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5903    1.1924    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1005    1.8508    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5382    0.0365    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9300    1.8656    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    1.2224    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2831    0.4100    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9003   -0.1422    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6889    0.1165    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8567    0.9327    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2382    1.4814    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5502   -0.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8399   -1.2055    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8499   -2.0258    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5678   -2.4313    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2772   -2.0101    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2689   -1.1834    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5767   -3.2554    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2948   -3.6596    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5859    1.1038    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.6386    1.1928    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9954   -2.4141    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0047   -3.2381    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7044   -1.9941    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2858   -2.5763    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0819   -2.3637    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6595   -2.9477    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4550   -2.7356    0.0000 N   0  3  0  0  0  0           0  0  0
    7.6695   -1.9390    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0824   -1.3547    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2891   -1.5698    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8676   -3.6751    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1495   -3.2707    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4403   -3.6906    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2778   -3.2862    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0369   -3.3191    0.0000 O   0  5  0  0  0  0           0  0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
 36 37  1  0     0  0
  6  4  2  0     0  0
 37 38  1  0     0  0
  7  9  1  0     0  0
 38 39  1  0     0  0
  8 11  1  0     0  0
 32 40  1  0     0  0
M  CHG  2  32   1  40  -1
M  END

><pIC50 value against TTDC00065>
5.74472749489669

><pIC50 value against TTDR00716>
5.74472749489669

$$$$

          11280714592D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.2375    0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4542    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5250    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6000   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    1.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    2.4125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1583   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3250    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125    2.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5875   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4 11  2  0     0  0
  5 20  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8 21  1  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12 26  1  0     0  0
 13 14  3  0     0  0
 14 12  1  0     0  0
 15  2  2  0     0  0
 16 31  1  0     0  0
 17  1  1  0     0  0
 18 10  1  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 23  3  2  0     0  0
 24 27  1  0     0  0
 25 10  2  0     0  0
 26 29  2  0     0  0
 27 28  2  0     0  0
 28 19  1  0     0  0
 29 22  1  0     0  0
 30  7  1  0     0  0
 31 32  1  0     0  0
 32 18  1  0     0  0
 33 34  1  0     0  0
 34 24  2  0     0  0
 15  4  1  0     0  0
 12  8  2  0     0  0
 24  5  1  0     0  0
  7  3  1  0     0  0
 33 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.60205999132796

><pIC50 value against TTDR00716>
8.60205999132796

$$$$

          11280715342D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
    4.1875   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -4.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0875   -1.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1375   -3.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6875   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167   -4.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6750   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4542   -6.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.6625    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.8792   -0.3917    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 19  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  2  2  0     0  0
 14 28  2  0     0  0
 15  4  1  0     0  0
 16 30  2  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19 25  1  0     0  0
 20 24  1  0     0  0
 21 17  1  0     0  0
 22 11  1  0     0  0
 23 10  1  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
 26 10  1  0     0  0
 27 11  1  0     0  0
 28 33  1  0     0  0
 29  6  2  0     0  0
 30 36  1  0     0  0
 31 23  2  0     0  0
 32 35  1  0     0  0
 33 34  1  0     0  0
 34 13  1  0     0  0
 35 15  2  0     0  0
 36 33  2  0     0  0
 37 31  1  0     0  0
 38 32  1  0     0  0
 20  7  1  0     0  0
 26 27  1  0     0  0
 22 32  2  0     0  0
 31 29  1  0     0  0
 16 14  1  0     0  0
 21 18  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.61978875828839

><pIC50 value against TTDR00716>
6.61978875828839

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.4875   -0.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8125    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875   -2.0167    0.0000 N   0  3  0  0  0  0           0  0  0
    5.0792    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3917   -1.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3875   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -1.8500    0.0000 O   0  5  0  0  0  0           0  0  0
    4.8542   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0542    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    0.5958    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.2042    0.7208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4250   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.8292    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 24  1  0     0  0
  5  1  1  0     0  0
  1  6  1  0     0  0
  7 16  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
 15  6  1  0     0  0
 16 17  1  0     0  0
 17  6  1  0     0  0
 18  9  1  0     0  0
 19 10  1  0     0  0
 20  8  2  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23  3  2  0     0  0
 24 33  2  0     0  0
 25 32  1  0     0  0
 26 18  2  0     0  0
 27 29  1  0     0  0
 28 13  1  0     0  0
 29 11  2  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 28  2  0     0  0
 33 28  1  0     0  0
  7 14  1  0     0  0
 21 22  1  0     0  0
 19 27  2  0     0  0
 23 26  1  0     0  0
 25  4  2  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00065>
7.32790214206428

><pIC50 value against TTDR00716>
7.32790214206428

$$$$

          11280715392D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    8.0125   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -4.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9542   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4875   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -5.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0625   -4.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9042   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -5.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -5.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5792   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -2.3750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7250   -2.1375    0.0000 Br  0  0  0  0  0  0           0  0  0
   10.5792   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 17  1  0     0  0
  8  3  2  0     0  0
  9  6  2  0     0  0
 10  1  1  0     0  0
 11 26  1  0     0  0
 12  6  1  0     0  0
 13  1  2  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  9  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  5  2  0     0  0
 23 10  1  0     0  0
 24 23  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 19  2  0     0  0
 29 30  1  0     0  0
 30 12  2  0     0  0
 31 29  1  0     0  0
 32 28  1  0     0  0
 33 11  1  0     0  0
  7 16  1  0     0  0
 11 27  1  0     0  0
 20 21  1  0     0  0
 18 29  2  0     0  0
 28 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.50863830616573

><pIC50 value against TTDR00716>
6.50863830616573

$$$$

          11280715452D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
   -0.1333    1.7458    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6167    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.4542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2458   -0.7167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2833   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    0.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6292    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -5.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2708    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    0.6875    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.4208    2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -2.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042    2.7250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0667   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958    2.9625    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2792    1.0333    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  2  1  0     0  0
  8 24  1  0     0  0
  9 21  1  0     0  0
 10  9  1  0     0  0
 11  3  2  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14  7  2  0     0  0
  1 15  1  1     0  0
 16  4  1  0     0  0
 17 14  1  0     0  0
 18 10  1  0     0  0
 19  6  2  0     0  0
 20 28  1  0     0  0
 21 29  1  0     0  0
 22 11  1  0     0  0
 23 10  2  0     0  0
 24 35  1  0     0  0
 25 34  1  0     0  0
 26  6  1  0     0  0
 27  5  2  0     0  0
 28 15  1  0     0  0
 29 15  1  0     0  0
 30  7  1  0     0  0
 31 22  2  0     0  0
 32 18  1  0     0  0
 33 17  1  0     0  0
 34 32  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
  1 37  1  6     0  0
 20  9  1  0     0  0
 12 13  2  0     0  0
 27 31  1  0     0  0
 16 17  2  0     0  0
 25  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.79588001734407

><pIC50 value against TTDR00716>
7.79588001734407

$$$$

          11280715042D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
    4.6042   -1.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9542   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8375   -7.4375    0.0000 N   0  3  0  0  0  0           0  0  0
    5.2875   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5542   -4.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -8.1625    0.0000 O   0  5  0  0  0  0           0  0  0
    3.9000   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -5.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -7.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.0125    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.0667   -0.8542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5042   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4 25  2  0     0  0
  5  1  1  0     0  0
  1  6  1  1     0  0
  7 16  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
 15  6  1  0     0  0
 16 17  1  0     0  0
 17  6  1  0     0  0
 18  9  2  0     0  0
 19 10  1  0     0  0
 20  8  2  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23  3  1  0     0  0
 24 32  2  0     0  0
 25 33  1  0     0  0
 26 18  1  0     0  0
 27 29  1  0     0  0
 28 13  1  0     0  0
 29 11  2  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 28  2  0     0  0
 14  7  1  0     0  0
 21 22  1  0     0  0
 27 19  2  0     0  0
 23 26  2  0     0  0
  4 24  1  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00065>
7.60205999132796

><pIC50 value against TTDR00716>
7.60205999132796

$$$$

          11280715402D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
    4.2917   -1.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8875   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2000   -3.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6917   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  1     0  0
  4 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17  5  2  0     0  0
 18  7  1  0     0  0
 19 25  1  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22  8  2  0     0  0
 23 11  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26  9  2  0     0  0
 27 31  1  0     0  0
 28 10  1  0     0  0
 29 23  1  0     0  0
 30 28  2  0     0  0
 31 29  2  0     0  0
 20 18  1  0     0  0
  4 12  1  0     0  0
 26 30  1  0     0  0
 16 21  2  0     0  0
 27 19  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.67778070526608

><pIC50 value against TTDR00716>
5.67778070526608

$$$$

          11280715352D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.9167    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    0.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0292    1.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8375    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6375   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -5.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2167    1.9958    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 17  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10 14  3  0     0  0
 11 15  3  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
 14 26  1  0     0  0
 15 30  1  0     0  0
 16 25  1  0     0  0
 17 23  1  0     0  0
 18 12  1  0     0  0
 19  6  1  0     0  0
 20 16  1  0     0  0
 21  7  2  0     0  0
 22 18  1  0     0  0
 23  9  1  0     0  0
 24  8  1  0     0  0
 25 24  2  0     0  0
 26 32  2  0     0  0
 27 17  2  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 33  2  0     0  0
 31  2  1  0     0  0
 32 27  1  0     0  0
 33 29  1  0     0  0
 34 28  2  0     0  0
 35  5  1  0     0  0
  3  5  2  0     0  0
 34 30  1  0     0  0
 21 26  1  0     0  0
 16 12  2  0     0  0
 22 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.0087739243075

><pIC50 value against TTDR00716>
8.0087739243075

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    7.9042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -2.2375    0.0000 C   0  0  2  0  0  0           0  0  0
   10.0417   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0417   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -1.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2042   -2.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -0.4042    0.0000 S   0  0  0  0  0  0           0  0  0
    9.3292   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1250   -3.2750    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3417   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  4  2  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10  6  2  0     0  0
 11  4  1  0     0  0
 12 22  1  0     0  0
 13  8  1  0     0  0
 14 13  2  0     0  0
 15  6  1  0     0  0
 16 21  1  0     0  0
 17 16  1  0     0  0
 18 23  1  0     0  0
  5 19  1  6     0  0
 20 19  1  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 16 23  1  1     0  0
 24 11  2  0     0  0
 25 11  1  0     0  0
 26 20  1  0     0  0
 27 15  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  7 14  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.30102999566398

><pIC50 value against TTDR00716>
7.30102999566398

$$$$

          11280715282D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2875   -3.6750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 29  2  0     0  0
 22  4  1  0     0  0
 23 14  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 11  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 32  2  0     0  0
 31 26  2  0     0  0
 32 31  1  0     0  0
  5 13  1  0     0  0
 19 20  1  0     0  0
 15 24  2  0     0  0
 23 22  2  0     0  0
 30 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.23657200643706

><pIC50 value against TTDR00716>
6.23657200643706

$$$$

          11280715232D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    7.9792   -8.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5750   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -8.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -9.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0917   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125  -10.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.7792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000  -10.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -9.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4250   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -9.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -9.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -9.9000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5625   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -9.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -8.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13 16  3  0     0  0
 14  5  2  0     0  0
 15  8  1  0     0  0
 16 19  1  0     0  0
 17  4  1  0     0  0
 18  2  2  0     0  0
 19 24  1  0     0  0
 20 15  2  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27  8  2  0     0  0
 28 27  1  0     0  0
 11 29  1  1     0  0
 30 28  2  0     0  0
  3  9  1  0     0  0
 20 30  1  0     0  0
 12  7  2  0     0  0
 23 19  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.04575749056067

><pIC50 value against TTDR00716>
8.04575749056067

$$$$

  SciTegic07091215302D

 29 32  0  0  1  0            999 V2000
    0.6417   -1.1573    0.0000 N   0  0
    4.9500   -1.2605    0.0000 N   0  0
    1.3120   -0.6761    0.0000 C   0  0
    4.1995   -0.9339    0.0000 C   0  0
    5.0761    0.0630    0.0000 N   0  0
    5.5000   -0.6417    0.0000 C   0  0
    9.1323   -3.1167    0.0000 N   0  0
    1.9823   -1.1573    0.0000 C   0  0  1  0  0  0
    4.2683   -0.1089    0.0000 C   0  0
    8.3417   -2.9105    0.0000 C   0  0
    2.7730   -0.9511    0.0000 N   0  0
    0.8995   -1.9480    0.0000 C   0  0
   -0.1547   -0.9511    0.0000 C   0  0
    5.1620   -2.0683    0.0000 C   0  0
    3.4891   -1.3636    0.0000 C   0  0
    1.7245   -1.9480    0.0000 C   0  0
    1.3063    0.1489    0.0000 O   0  0
    7.5453   -2.7042    0.0000 C   0  0
    5.9527   -2.2745    0.0000 C   0  0
   -0.8766   -1.3464    0.0000 C   0  0
    7.3277   -1.8964    0.0000 C   0  0
    6.9609   -3.2886    0.0000 C   0  0
    6.5313   -1.6902    0.0000 C   0  0
    6.1703   -3.0652    0.0000 C   0  0
   -1.5813   -0.9339    0.0000 C   0  0
   -0.8766   -2.1714    0.0000 C   0  0
   -1.5927   -2.5839    0.0000 C   0  0
   -2.2973   -1.3292    0.0000 C   0  0
   -2.3031   -2.1542    0.0000 C   0  0
  2  4  1  0
  3  1  1  0
  4 15  1  0
  5  9  1  0
  6  2  1  0
  7 10  3  0
  8  3  1  0
  9  4  2  0
 10 18  1  0
  8 11  1  1
 12  1  1  0
 13  1  1  0
 14  2  1  0
 15 11  1  0
 16 12  1  0
 17  3  2  0
 18 22  2  0
 19 14  1  0
 20 13  1  0
 21 23  2  0
 22 24  1  0
 23 19  1  0
 24 19  2  0
 25 20  2  0
 26 20  1  0
 27 26  2  0
 28 25  1  0
 29 27  1  0
  8 16  1  0
 29 28  2  0
  5  6  2  0
 18 21  1  0
M  END

><pIC50 value against TTDC00065>
8.24412514432751

><pIC50 value against TTDR00716>
8.24412514432751

$$$$

          11280714492D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   -2.0333    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208    0.2833    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0875   -4.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8208    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  6  3  0     0  0
  4 14  2  0     0  0
  5 11  2  0     0  0
  6  4  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9  5  1  0     0  0
 10  8  2  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13  2  1  0     0  0
 14 16  1  0     0  0
 15  9  1  0     0  0
 16 12  2  0     0  0
 17 15  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
  2 10  1  0     0  0
  5  4  1  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.82390874094432

><pIC50 value against TTDR00716>
5.82390874094432

$$$$

          11280714582D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    1.7917   -0.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6750   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7 17  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 10 19  1  0     0  0
 11 12  1  0     0  0
 12 20  1  0     0  0
 13  2  1  0     0  0
 14  9  2  0     0  0
 15 16  3  0     0  0
 16 14  1  0     0  0
 17  4  2  0     0  0
 18  2  1  0     0  0
 19 21  2  0     0  0
 20  5  1  0     0  0
 21  6  1  0     0  0
 22  9  1  0     0  0
 23 22  2  0     0  0
 24  5  2  0     0  0
 25  6  1  0     0  0
 26 11  2  0     0  0
 27 14  1  0     0  0
 28 25  1  0     0  0
 29  1  1  0     0  0
 30 28  2  0     0  0
 31 23  1  0     0  0
 32  3  1  0     0  0
 33 32  2  0     0  0
 34 33  1  0     0  0
 25 34  2  0     0  0
 30 19  1  0     0  0
  7 13  2  0     0  0
 18 23  1  0     0  0
 31 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.18045606445813

><pIC50 value against TTDR00716>
8.18045606445813

$$$$

          11280714452D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    3.8542   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -3.7792    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0333    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -4.6125    0.0000 O   0  5  0  0  0  0           0  0  0
    6.1792   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1542   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3333   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -5.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    6.9542   -5.3375    0.0000 Li  0  3  0  0  0  0           0  0  0
    1.2042    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7708   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10 31  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 15  1  0     0  0
 23 22  2  0     0  0
 11 24  1  6     0  0
 25 33  1  0     0  0
 26 20  2  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 29 34  1  0     0  0
 31 25  1  0     0  0
 32  7  2  0     0  0
 33 22  1  0     0  0
 34 24  1  0     0  0
 35 19  1  0     0  0
 36 19  2  0     0  0
 37 29  1  0     0  0
 38 28  1  0     0  0
 39 32  1  0     0  0
 40 39  2  0     0  0
 13 23  1  0     0  0
 36 40  1  0     0  0
  4  8  2  0     0  0
 26 28  1  0     0  0
M  CHG  2  17  -1  30   1
M  END

><pIC50 value against TTDC00065>
8.74472749489669

><pIC50 value against TTDR00716>
8.74472749489669

$$$$

          11280714482D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    3.3917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125    0.3333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1542   -0.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7917    0.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3042   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    0.2708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042    2.8458    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1667    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    0.6833    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0250   -4.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5167    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792    2.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167    2.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4750   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    3.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125    2.8333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4917   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9500    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5 13  1  0     0  0
  6 10  1  0     0  0
  7 23  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  1  2  0     0  0
 11 14  1  0     0  0
 12  2  1  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15 17  3  0     0  0
 16 12  1  0     0  0
 17 24  1  0     0  0
 18  3  1  0     0  0
 19 14  1  0     0  0
 20  7  2  0     0  0
 21  7  2  0     0  0
 22  5  2  0     0  0
 23 19  1  0     0  0
 24 30  2  0     0  0
 25 16  2  0     0  0
 26 18  1  0     0  0
 27  7  1  0     0  0
 28 25  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33 12  2  0     0  0
 34 10  1  0     0  0
 35 33  1  0     0  0
 36 35  2  0     0  0
  6  9  2  0     0  0
  5  2  1  0     0  0
 24 29  1  0     0  0
 25 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.32330639037513

><pIC50 value against TTDR00716>
6.32330639037513

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    5.2292    0.7625    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6667    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7417    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667    0.1833    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6375   -0.9875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    1.7500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9167    1.3375    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.7875   -1.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0792   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -1.5167    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
  1  5  1  1     0  0
  6 13  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14  5  1  0     0  0
 15 12  1  0     0  0
 16  9  1  0     0  0
 17  8  1  0     0  0
 18  7  2  0     0  0
 19 30  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  3  2  0     0  0
 23 17  2  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 11  1  0     0  0
 29 31  1  0     0  0
 30 32  1  0     0  0
 31 28  1  0     0  0
 32 28  1  0     0  0
  6 15  1  0     0  0
 20 21  1  0     0  0
 16 24  2  0     0  0
 22 23  1  0     0  0
 29 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.06048074738138

><pIC50 value against TTDR00716>
7.06048074738138

$$$$

          11280715392D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
    0.9875   -0.7917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0833   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    1.3833    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8875    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.1417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1458   -0.4167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5250   -1.2542    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3208    1.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.9042    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2833    0.7833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0375    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1208    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208    2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8875    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.2208    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.6250    2.1208    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.5667   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3 12  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 20  1  0     0  0
 13  4  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  2  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21  5  2  0     0  0
 22 14  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
 25 14  1  0     0  0
 26  5  1  0     0  0
 27  9  2  0     0  0
 28 23  2  0     0  0
 29 31  1  0     0  0
 30  1  1  0     0  0
 31 15  2  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34  6  1  0     0  0
 35 37  1  0     0  0
 36 38  1  0     0  0
 37 30  1  0     0  0
 38 34  1  0     0  0
 35 11  1  0     0  0
 36  8  1  0     0  0
 19 12  1  0     0  0
 24 25  1  0     0  0
 22 29  2  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.85387196432176

><pIC50 value against TTDR00716>
5.85387196432176

$$$$

          11280715152D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    2.9792    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    2.1708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5042    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    2.0458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1583    0.7208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    3.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    3.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292    4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4 12  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  4  1  0     0  0
 10 14  1  0     0  0
 11  6  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14  4  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17 21  1  0     0  0
 18 15  1  0     0  0
 19 15  2  0     0  0
 20 11  1  0     0  0
 21 23  2  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24  6  2  0     0  0
 25 17  1  0     0  0
 26  9  1  0     0  0
 27 11  2  0     0  0
 28 24  1  0     0  0
 29 28  2  0     0  0
 30 20  2  0     0  0
 31 25  1  0     0  0
 32 25  2  0     0  0
 33 27  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 31  2  0     0  0
 37 35  2  0     0  0
  8  3  1  0     0  0
 21 22  1  0     0  0
 20 29  1  0     0  0
 13 10  2  0     0  0
 30 34  1  0     0  0
 37 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.33724216831843

><pIC50 value against TTDR00716>
8.33724216831843

$$$$

          11280715362D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0375   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    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  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10 17  1  0     0  0
 11 10  2  0     0  0
 12  2  2  0     0  0
 13 18  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16 24  2  0     0  0
 17  9  2  0     0  0
 18 11  1  0     0  0
 19 17  1  0     0  0
 20  6  1  0     0  0
  7 21  1  1     0  0
 22 27  1  0     0  0
 23  5  2  0     0  0
 24 18  1  0     0  0
 25 13  1  0     0  0
 26 16  1  0     0  0
 27 21  1  0     0  0
 28 14  1  0     0  0
 29 14  2  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 32 31  2  0     0  0
  8 19  2  0     0  0
 29 32  1  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.24412514432751

><pIC50 value against TTDR00716>
7.24412514432751

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.7458    2.5000    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.1167   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 16  1  0     0  0
  8  3  2  0     0  0
  9  6  2  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 29  2  0     0  0
 22  5  2  0     0  0
 23 18  2  0     0  0
 24 26  1  0     0  0
 25 10  1  0     0  0
 26 11  2  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 30 32  2  0     0  0
 31 25  2  0     0  0
 32 31  1  0     0  0
  7 15  1  0     0  0
 30 21  1  0     0  0
 19 20  1  0     0  0
 17 24  2  0     0  0
 23 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.67778070526608

><pIC50 value against TTDR00716>
6.67778070526608

$$$$

          11280715142D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
    7.5500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6917   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -0.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5500   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -0.2542    0.0000 C   0  0  1  0  0  0           0  0  0
   10.4042   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -0.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8375    0.9833    0.0000 S   0  0  0  0  0  0           0  0  0
    9.6917   -2.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4125   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10 11  1  0     0  0
 11  9  2  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14  7  1  0     0  0
  4 15  1  6     0  0
 16 12  1  0     0  0
 17 20  1  0     0  0
 18 21  1  0     0  0
 19 22  2  0     0  0
 12 20  1  1     0  0
 21 15  1  0     0  0
 22  9  1  0     0  0
 23 19  1  0     0  0
 24 18  1  0     0  0
 23 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.61978875828839

><pIC50 value against TTDR00716>
6.61978875828839

$$$$

          11280715282D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -3.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 30  2  0     0  0
 22  4  1  0     0  0
 23 14  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 23  1  0     0  0
 27 11  1  0     0  0
 28 24  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 27  1  0     0  0
 32 27  2  0     0  0
  5 13  1  0     0  0
 19 20  1  0     0  0
 15 24  2  0     0  0
 23 22  2  0     0  0
 21 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6

><pIC50 value against TTDR00716>
6

$$$$

          11280715502D 1   1.00000     0.00000     0

 42 46  0     0  0            999 V2000
   -2.9757   -7.2746    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7886   -8.0822    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9971   -8.3200    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3768   -6.7129    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3933   -7.7516    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5855   -6.9493    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0749   -6.2888    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6315   -8.1051    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2468   -6.2746    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2768   -6.9203    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1050   -7.7305    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7237   -8.2842    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5103   -8.0255    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6813   -7.2094    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0605   -6.6610    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6315   -8.9289    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3358   -9.3461    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3293  -10.1680    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6052  -10.5701    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1040  -10.1461    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0919   -9.3247    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6052  -11.3939    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1109  -11.8089    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7627   -7.0375    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.4623   -6.9484    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8148  -10.5581    0.0000 C   0  0  0  0  0  0           0  0  0
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 40 41  2  0     0  0
 22 23  2  0     0  0
 40 42  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.09691001300806

><pIC50 value against TTDR00716>
8.09691001300806

$$$$

          11280715012D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
   -0.5625   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -2.2500    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4125   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
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 16  1  2  0     0  0
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 19  2  1  0     0  0
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 33 28  2  0     0  0
 34 32  2  0     0  0
  4 15  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8

><pIC50 value against TTDR00716>
5.52287874528034

$$$$

  Mrv0541 04051115152D          

 35 38  0  0  0  0            999 V2000
    1.5182   -0.3788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

><pIC50 value against TTDC00065>
10.2218487496164

><pIC50 value against TTDR00716>
10.2218487496164

$$$$

          11280714512D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   -0.2875   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -0.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1500    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
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 20 17  2  0     0  0
 15 10  2  0     0  0
 28 35  2  0     0  0
 38 36  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.50863830616573

><pIC50 value against TTDR00716>
8.50863830616573

$$$$

          11280715262D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
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    1.1542   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12 17  1  0     0  0
 13 16  1  0     0  0
 14  7  1  0     0  0
 15  5  2  0     0  0
 16  6  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 10  1  0     0  0
 20 21  1  0     0  0
 21  8  2  0     0  0
 22 11  1  0     0  0
 23 20  1  0     0  0
 24  9  2  0     0  0
 25 10  1  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28 25  2  0     0  0
 29 27  1  0     0  0
 30 26  2  0     0  0
 31 29  2  0     0  0
  4 13  1  0     0  0
 19 18  1  0     0  0
 24 28  1  0     0  0
 14 20  2  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.09691001300806

><pIC50 value against TTDR00716>
6.09691001300806

$$$$

          11280715392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7875   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.2500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  6  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12 10  1  0     0  0
 13 14  3  0     0  0
 14 17  1  0     0  0
 15  5  1  0     0  0
 16  4  2  0     0  0
 17 19  1  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
 20  5  2  0     0  0
 21  7  2  0     0  0
 22  8  2  0     0  0
 23 15  2  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 27 24  2  0     0  0
  7  8  1  0     0  0
 23 27  1  0     0  0
 25 26  2  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.78834559944682

><pIC50 value against TTDR00716>
5.78834559944682

$$$$

          11280715362D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.7583   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -0.5250    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  2  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7 10  2  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10 18  1  0     0  0
 11  1  1  0     0  0
 12 23  2  0     0  0
 13  7  1  0     0  0
 14 13  2  0     0  0
 15  2  2  0     0  0
 16  5  1  0     0  0
 17  6  2  0     0  0
 18 11  2  0     0  0
 19 14  1  0     0  0
 20 18  1  0     0  0
 21  6  1  0     0  0
  8 22  1  1     0  0
 23 13  1  0     0  0
 24 27  1  0     0  0
 25 12  1  0     0  0
 26  5  2  0     0  0
 27 22  1  0     0  0
 28 14  1  0     0  0
 29 16  1  0     0  0
 30 16  2  0     0  0
 31 19  1  0     0  0
 32 24  1  0     0  0
 33 26  1  0     0  0
 34 28  2  0     0  0
 35 33  2  0     0  0
 36 34  1  0     0  0
  9 20  2  0     0  0
 30 35  1  0     0  0
 25 19  2  0     0  0
 31 36  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.09691001300806

><pIC50 value against TTDR00716>
9.09691001300806

$$$$

          11280715102D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    6.5625   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -4.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7667   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -6.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6625   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -5.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6667   -4.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -3.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    5.6417   -7.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1667   -6.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4167   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5792   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -6.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6792   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -2.7167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.0750   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875   -6.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -7.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7 21  1  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  9  3  0     0  0
 12  1  2  0     0  0
 13  8  2  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17 13  1  0     0  0
 18  6  1  0     0  0
 19  6  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 22 31  1  0     0  0
 23 25  1  0     0  0
 24 12  1  0     0  0
 25 14  2  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 13  1  0     0  0
 29 16  2  0     0  0
 30 32  1  0     0  0
 31 33  2  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 29  1  0     0  0
  7 20  1  0     0  0
 22 30  2  0     0  0
 17 10  1  0     0  0
 34 28  2  0     0  0
 15 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.21467016498923

><pIC50 value against TTDR00716>
7.21467016498923

$$$$

          11280715392D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7875   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 11  9  1  0     0  0
 12 13  3  0     0  0
 13 16  1  0     0  0
 14  2  1  0     0  0
 15  4  2  0     0  0
 16 17  1  0     0  0
 17  8  1  0     0  0
 18  6  2  0     0  0
 19  7  2  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 20  2  0     0  0
 26 24  2  0     0  0
  7  3  1  0     0  0
 19 23  1  0     0  0
 11 10  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.9100948885606

><pIC50 value against TTDR00716>
6.9100948885606

$$$$

          11280714582D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    2.2375   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -2.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9000   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.1667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6000   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -1.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4333   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5583   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7333   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833   -1.9292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9042   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8625   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.5792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8000   -1.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1500   -0.5042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  1  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14  8  2  0     0  0
 15 17  1  0     0  0
 16  5  1  0     0  0
 17 12  1  0     0  0
  7 18  1  1     0  0
 15 19  1  1     0  0
 20 25  1  0     0  0
 21 26  1  0     0  0
 22  2  2  0     0  0
 23 24  2  0     0  0
 24 22  1  0     0  0
 25 15  1  0     0  0
 26 18  1  0     0  0
 27 21  1  0     0  0
 23  6  1  0     0  0
 13 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.74472749489669

><pIC50 value against TTDR00716>
8.74472749489669

$$$$

          11280715102D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    6.2167   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9042   -7.6792    0.0000 N   0  3  0  0  0  0           0  0  0
    5.2750   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -5.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4042   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -8.2625    0.0000 O   0  5  0  0  0  0           0  0  0
    4.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -6.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -2.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8292   -4.1167    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.0042   -7.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -6.6417    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 24  2  0     0  0
  6  2  2  0     0  0
  7 18  1  0     0  0
  8  7  1  0     0  0
  9  3  2  0     0  0
 10  1  2  0     0  0
 11  9  1  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17  8  1  0     0  0
 18 22  1  0     0  0
 19 21  1  0     0  0
 20  8  2  0     0  0
 21 10  1  0     0  0
 22 10  1  0     0  0
 23  4  2  0     0  0
 24 33  1  0     0  0
 25 32  2  0     0  0
 26 29  1  0     0  0
 27 16  2  0     0  0
 28 17  1  0     0  0
 29 13  2  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 28  2  0     0  0
  7 19  1  0     0  0
 14 11  1  0     0  0
 12 26  2  0     0  0
 27 23  1  0     0  0
  5 25  1  0     0  0
M  CHG  2   5   1  15  -1
M  END

><pIC50 value against TTDC00065>
6.95860731484177

><pIC50 value against TTDR00716>
6.95860731484177

$$$$

          11280715112D 1   1.00000     0.00000     0

 40 44  0     1  0            999 V2000
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0917   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -7.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -7.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.0792   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  1     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10 11  1  0     0  0
 11 20  1  0     0  0
 12  5  1  0     0  0
 13  8  2  0     0  0
 14  3  1  0     0  0
 15 30  1  0     0  0
 16  9  1  0     0  0
 17  1  2  0     0  0
 18  3  2  0     0  0
 19 16  2  0     0  0
 20 34  1  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 12  2  0     0  0
 25 11  2  0     0  0
 26  6  1  0     0  0
 27  6  1  0     0  0
 28 12  1  0     0  0
 29  7  1  0     0  0
 30 23  1  0     0  0
 31 22  1  0     0  0
 32  8  1  0     0  0
 33 24  1  0     0  0
 34 37  1  0     0  0
 35 19  1  0     0  0
 36 26  1  0     0  0
 37 27  1  0     0  0
 38 33  1  0     0  0
 39 14  1  0     0  0
 40 14  1  0     0  0
 34 36  1  0     0  0
 31 15  1  0     0  0
 28 21  1  0     0  0
 33 29  2  0     0  0
 19 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.67778070526608

><pIC50 value against TTDR00716>
8.67778070526608

$$$$

          11280715312D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    5.8792   -3.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6417   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5292   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6042   -5.9125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7542   -5.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7125   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -5.5375    0.0000 O   0  5  0  0  0  0           0  0  0
    7.6542   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -4.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6125   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -2.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8375   -2.0542    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.1792   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -7.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  1  6  1  1     0  0
  7  3  2  0     0  0
  8 27  2  0     0  0
  9 19  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  4  2  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 14  2  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21  5  1  0     0  0
 22 11  2  0     0  0
 23 10  2  0     0  0
 24 11  1  0     0  0
 25  7  1  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28  4  1  0     0  0
 29 22  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
  9 20  1  0     0  0
 24 21  1  0     0  0
 29 25  2  0     0  0
 16 12  1  0     0  0
  8 26  1  0     0  0
M  CHG  2   8   1  13  -1
M  END

><pIC50 value against TTDC00065>
7.77728352885242

><pIC50 value against TTDR00716>
7.77728352885242

$$$$

          11280715372D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    6.2542    0.3708    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7250   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4000   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -0.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0625    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -3.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4792   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -1.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3750   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -1.5750    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1833   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 19  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 15  1  0     0  0
  9  3  1  0     0  0
 10 17  3  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  6  1  0     0  0
 14 11  1  0     0  0
 15  4  2  0     0  0
 16  7  2  0     0  0
 17 21  1  0     0  0
 18  3  1  0     0  0
 19 12  1  0     0  0
 20  2  2  0     0  0
 21 26  1  0     0  0
 22 16  1  0     0  0
 23 18  1  0     0  0
 24 22  1  0     0  0
 25 27  1  0     0  0
 26 28  2  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29  7  1  0     0  0
 30 29  2  0     0  0
 31 11  2  0     0  0
 32 14  2  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 34  2  0     0  0
 13 14  1  0     0  0
 33 22  2  0     0  0
 32 35  1  0     0  0
  8  9  2  0     0  0
 21 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.04575749056067

><pIC50 value against TTDR00716>
8.04575749056067

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -2.6083    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.2667    0.0000 N   0  3  0  0  0  0           0  0  0
   -3.3583    0.6208    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5000    1.9458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8875    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9083    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6792    2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6958    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.6792    0.0000 O   0  5  0  0  0  0           0  0  0
    0.9750   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1750    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5250   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9 14  3  0     0  0
 10 15  3  0     0  0
 11  1  2  0     0  0
 12 20  2  0     0  0
 13 25  2  0     0  0
 14 23  1  0     0  0
 15 29  1  0     0  0
 16  2  1  0     0  0
 17  6  2  0     0  0
 18  2  2  0     0  0
 19  5  1  0     0  0
 20 21  1  0     0  0
 21  7  1  0     0  0
 22 12  1  0     0  0
 23 31  1  0     0  0
 24 34  2  0     0  0
 25 35  1  0     0  0
 26 19  1  0     0  0
 27 19  2  0     0  0
 28 20  1  0     0  0
 29 33  2  0     0  0
 30 17  1  0     0  0
 31 28  2  0     0  0
 32 26  2  0     0  0
 33 27  1  0     0  0
 34 30  1  0     0  0
 35 30  2  0     0  0
 36  3  1  0     0  0
  8  4  2  0     0  0
 32 29  1  0     0  0
 22 23  2  0     0  0
 13 24  1  0     0  0
M  CHG  2   2   1  16  -1
M  END

><pIC50 value against TTDC00065>
9.21467016498923

><pIC50 value against TTDR00716>
9.21467016498923

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.8917   -0.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2417   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7292   -0.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3917   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 10  3  0     0  0
  8 11  1  1     0  0
  9  4  2  0     0  0
 10 18  1  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16  2  2  0     0  0
 17  3  1  0     0  0
 18 22  2  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25 20  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
  9  5  1  0     0  0
 18 21  1  0     0  0
 15  3  1  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.63827216398241

><pIC50 value against TTDR00716>
6.63827216398241

$$$$

          11280715402D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.4417   -1.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9625   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5792   -2.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8792   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -4.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7000   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5917   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -0.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8917   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 13  1  0     0  0
  1  5  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12 14  1  0     0  0
 13 15  1  0     0  0
 14  5  1  0     0  0
 15  5  1  0     0  0
 16  3  2  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19  7  1  0     0  0
 20 26  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 28  1  0     0  0
 28  8  2  0     0  0
 29 27  1  0     0  0
 30  9  2  0     0  0
 31 18  1  0     0  0
 32 11  1  0     0  0
 33 32  2  0     0  0
 21 19  1  0     0  0
  4 12  1  0     0  0
 33 30  1  0     0  0
 17 27  2  0     0  0
 20 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.90657831483776

><pIC50 value against TTDR00716>
5.90657831483776

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.2667   -5.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9792   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2417   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -8.9667    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    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  8  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12 23  1  0     0  0
 13  9  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16 15  2  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 24  1  0     0  0
 22 28  1  0     0  0
 23 29  2  0     0  0
 24 13  2  0     0  0
 25 21  2  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 17  2  0     0  0
 29 17  1  0     0  0
 30 19  1  0     0  0
 31 30  2  0     0  0
  2  6  1  0     0  0
 20 31  1  0     0  0
 16 25  1  0     0  0
 22 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.6675615400844

><pIC50 value against TTDR00716>
5.6675615400844

$$$$

          11280715432D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    1.8625    0.3083    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2833   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1500    0.7208    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4292    0.3125    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0083   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -2.9875    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3083   -2.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2875   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8625    1.1333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7625   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1375    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14 18  3  0     0  0
 15  5  2  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 22  1  0     0  0
 19  6  2  0     0  0
 20  3  1  0     0  0
 21  7  2  0     0  0
 22 21  1  0     0  0
 23  1  1  0     0  0
 24 22  2  0     0  0
 25 20  1  0     0  0
 26  8  1  0     0  0
 27 25  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
 30 28  1  0     0  0
 31 30  2  0     0  0
  6  2  1  0     0  0
 31 29  1  0     0  0
 24 19  1  0     0  0
  9 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.55284196865778

><pIC50 value against TTDR00716>
8.55284196865778

$$$$

          11280715402D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5917   -0.1125    0.0000 N   0  3  0  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    0.2208    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.7458    2.5000    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 24  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 18  1  0     0  0
  9  3  2  0     0  0
 10  7  2  0     0  0
 11  1  1  0     0  0
 12  7  1  0     0  0
 13  5  1  0     0  0
 14  1  2  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23 11  1  0     0  0
 24 28  1  0     0  0
 25 27  2  0     0  0
 26  6  2  0     0  0
 27 23  1  0     0  0
 28 23  2  0     0  0
 29 19  2  0     0  0
 30 31  1  0     0  0
 31 12  2  0     0  0
 32 30  1  0     0  0
 33 29  1  0     0  0
 17  8  1  0     0  0
  5 25  1  0     0  0
 22 21  1  0     0  0
 20 30  2  0     0  0
 29 26  1  0     0  0
M  CHG  2   5   1  13  -1
M  END

><pIC50 value against TTDC00065>
6.67778070526608

><pIC50 value against TTDR00716>
6.67778070526608

$$$$

          11280715432D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.8500    0.1625    0.0000 S   0  0  3  0  0  0           0  0  0
    2.5375    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    0.5750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2958   -1.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4167    0.1708    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0208   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0125   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -3.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3542    1.6750    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3208   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3000   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1292   -0.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1375    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1500    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750    2.0958    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7250   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625    2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375    2.4583    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 16  1  0     0  0
  5  3  1  0     0  0
  6 15  1  0     0  0
  7  2  2  0     0  0
  8 10  2  0     0  0
  9 11  1  0     0  0
 10  2  1  0     0  0
 11 17  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 24  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 23  1  0     0  0
 19 12  1  0     0  0
 20 25  3  0     0  0
 21  1  2  0     0  0
 22  1  2  0     0  0
 23  3  1  0     0  0
 24  6  2  0     0  0
 25 32  1  0     0  0
 26 29  1  0     0  0
 27  9  2  0     0  0
 28 11  2  0     0  0
 29 18  2  0     0  0
 30 18  1  0     0  0
 31 30  2  0     0  0
 32 28  1  0     0  0
 33 32  2  0     0  0
 34 12  1  0     0  0
 35 13  1  0     0  0
 13  8  1  0     0  0
 26 31  1  0     0  0
  9  4  1  0     0  0
 33 27  1  0     0  0
 14 19  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.15490195998574

><pIC50 value against TTDR00716>
9.15490195998574

$$$$

          11280714452D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    3.0667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8875   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -3.6000    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.8208    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -4.4292    0.0000 O   0  5  0  0  0  0           0  0  0
   -2.4208    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -0.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9125   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3000   -4.8542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6667   -4.9625    0.0000 Li  0  3  0  0  0  0           0  0  0
    0.4125    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8500    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1375    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9 11  1  0     0  0
 10 27  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  3  2  0     0  0
 14  1  2  0     0  0
 15  2  2  0     0  0
 16  9  1  0     0  0
 17  4  1  0     0  0
 18  9  2  0     0  0
 19  7  1  0     0  0
 20 29  2  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 11 23  1  6     0  0
 24 31  1  0     0  0
 25 32  1  0     0  0
 27 24  1  0     0  0
 28  7  2  0     0  0
 29 33  1  0     0  0
 30 34  2  0     0  0
 31 21  1  0     0  0
 32 23  1  0     0  0
 33 17  2  0     0  0
 34 17  1  0     0  0
 35 19  1  0     0  0
 36 19  2  0     0  0
 37 25  1  0     0  0
 38 28  1  0     0  0
 39 38  2  0     0  0
 13 22  1  0     0  0
 36 39  1  0     0  0
  4  8  2  0     0  0
 30 20  1  0     0  0
M  CHG  2  16  -1  26   1
M  END

><pIC50 value against TTDC00065>
8.61978875828839

><pIC50 value against TTDR00716>
8.61978875828839

$$$$

          11280715402D 1   1.00000     0.00000     0

 33 37  0     1  0            999 V2000
   -0.0833   -0.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4292    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0542   -0.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -2.9917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6375    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375   -0.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0500   -2.6917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8208    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9292   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 15  1  0     0  0
  1  5  1  1     0  0
  6 18  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  7  1  0     0  0
 12  3  1  0     0  0
 13  7  2  0     0  0
 14 16  1  0     0  0
 15 17  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 26  1  0     0  0
 19 25  1  0     0  0
 20  3  2  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23  9  2  0     0  0
 24 13  1  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27 28  1  0     0  0
 28 10  2  0     0  0
 29 27  1  0     0  0
 30  9  1  0     0  0
 31 11  2  0     0  0
 32 13  1  0     0  0
 33 32  2  0     0  0
 24 22  1  0     0  0
  4 14  1  0     0  0
 31 33  1  0     0  0
 21 27  2  0     0  0
 19  6  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.38721614328026

><pIC50 value against TTDR00716>
5.38721614328026

$$$$

          11280715242D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    6.4042   -4.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2375   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -4.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6625   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -6.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1625   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9250   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  3  1  0     0  0
 12  9  2  0     0  0
 13  5  2  0     0  0
 14  1  1  0     0  0
 15 14  1  0     0  0
 16  2  2  0     0  0
 17  8  1  0     0  0
 18  4  1  0     0  0
 19  8  1  0     0  0
 20 18  2  0     0  0
 10 21  1  1     0  0
 22 20  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 24  1  0     0  0
 26 19  2  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 10  3  1  0     0  0
 17 22  2  0     0  0
 28 23  2  0     0  0
 12  6  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.13667713987954

><pIC50 value against TTDR00716>
5.13667713987954

$$$$

          11280714542D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    4.7292   -2.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7292   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5875   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -0.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -0.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.4958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1917   -3.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  5  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  9  1  0     0  0
  9 15  2  0     0  0
 10  5  2  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13 18  1  0     0  0
 14  2  1  0     0  0
 15 10  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18  4  2  0     0  0
 19  8  1  0     0  0
 20 16  1  0     0  0
 21  6  2  0     0  0
 22 14  2  0     0  0
 23  8  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 27 28  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 11  1  0     0  0
 33 14  1  0     0  0
 34 33  2  0     0  0
 35 34  1  0     0  0
 20 10  1  0     0  0
  2  3  1  0     0  0
  9 12  1  0     0  0
 35 26  2  0     0  0
 27 29  2  0     0  0
 17 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.30102999566398

><pIC50 value against TTDR00716>
9.30102999566398

$$$$

  SciTegic12011116202D

 32 32  0  0  1  0            999 V2000
    4.4167   -4.6417    0.0000 C   0  0
    4.9375   -4.3417    0.0000 N   0  0
    5.9750   -4.3292    0.0000 C   0  0
    3.3750   -4.6417    0.0000 N   0  0
    5.4542   -4.6292    0.0000 C   0  0  2  0  0  0
    1.8125   -4.3542    0.0000 N   0  0
    2.3375   -4.6417    0.0000 C   0  0  2  0  0  0
    2.8542   -4.3417    0.0000 C   0  0
    3.9000   -4.3417    0.0000 C   0  0
    4.4625   -5.0542    0.0000 O   0  0
    5.9750   -3.7292    0.0000 O   0  0
    3.3750   -5.2417    0.0000 C   0  0
    1.3000   -4.6542    0.0000 C   0  0
    0.7750   -4.3542    0.0000 C   0  0  1  0  0  0
    6.5000   -4.6292    0.0000 O   0  0
    2.3375   -5.2542    0.0000 C   0  0  1  0  0  0
    5.4542   -5.2417    0.0000 C   0  0
    0.2542   -4.6542    0.0000 N   0  0
    0.2417   -3.4417    0.0000 S   0  0
    5.9792   -6.1417    0.0000 S   0  0
    3.6750   -5.7667    0.0000 C   0  0
    0.7750   -3.7542    0.0000 C   0  0
    5.9792   -5.5417    0.0000 C   0  0
    6.5042   -6.4417    0.0000 C   0  0
    2.8625   -5.5542    0.0000 C   0  0
    1.8125   -5.5542    0.0000 C   0  0
    4.2417   -5.6042    0.0000 C   0  0
    3.5167   -6.3417    0.0000 C   0  0
    2.8625   -6.1542    0.0000 C   0  0
    4.6625   -6.0292    0.0000 C   0  0
    3.9375   -6.7542    0.0000 C   0  0
    4.5125   -6.6042    0.0000 C   0  0
  2  1  1  0
  3  5  1  0
  4  9  1  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  9  1  1  0
 10  1  2  0
 11  3  2  0
 12  4  1  0
 13  6  1  0
 14 13  1  0
 15  3  1  0
  7 16  1  6
  5 17  1  6
 18 14  1  0
 19 22  1  0
 20 23  1  0
 21 12  1  0
 14 22  1  1
 23 17  1  0
 24 20  1  0
 25 16  1  0
 16 26  1  1
 27 21  1  0
 28 21  2  0
 29 25  1  0
 30 27  2  0
 31 28  1  0
 32 31  2  0
 32 30  1  0
M  END

><pIC50 value against TTDC00065>
8.92081875395237

><pIC50 value against TTDR00716>
8.92081875395237

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    2.1625   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2000   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5333   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4875   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 14  1  0     0  0
  9 15  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12 11  2  0     0  0
 13  5  1  0     0  0
 14  9  2  0     0  0
 15  3  1  0     0  0
 16  5  2  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 10  2  0     0  0
 20 17  1  0     0  0
 21 18  2  0     0  0
 22  4  2  0     0  0
 23 21  1  0     0  0
 24 10  1  0     0  0
 25 22  1  0     0  0
 26 25  2  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 29  1  0     0  0
  7  3  1  0     0  0
 20 23  2  0     0  0
 26 19  1  0     0  0
 12  8  1  0     0  0
 27 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.18708664335714

><pIC50 value against TTDR00716>
7.18708664335714

$$$$

          11280715002D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    2.0542   -6.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5500   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -5.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0875   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625  -10.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -9.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -4.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3167   -7.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -8.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -6.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3917   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4 16  1  0     0  0
  5  7  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9 13  3  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  2  2  0     0  0
 13 22  1  0     0  0
 14 24  2  0     0  0
 15  1  1  0     0  0
 16 21  2  0     0  0
 17  2  1  0     0  0
 18  4  1  0     0  0
 19 17  1  0     0  0
 20  8  2  0     0  0
 21 19  1  0     0  0
 22 27  1  0     0  0
 23 15  1  0     0  0
 24 21  1  0     0  0
 25  8  1  0     0  0
 26 28  1  0     0  0
 27 29  2  0     0  0
 28 23  2  0     0  0
 29 23  1  0     0  0
 30  6  1  0     0  0
 31 32  1  0     0  0
 32 30  2  0     0  0
 33 18  1  0     0  0
 34 18  2  0     0  0
 35 34  1  0     0  0
 36 33  2  0     0  0
 37 35  2  0     0  0
  5 12  1  0     0  0
 22 26  2  0     0  0
  4  3  2  0     0  0
 37 36  1  0     0  0
 31 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.36653154442041

><pIC50 value against TTDR00716>
6.36653154442041

$$$$

          11280715282D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2792   -3.6750    0.0000 I   0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 30  2  0     0  0
 22  4  1  0     0  0
 23 14  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 11  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
  5 13  1  0     0  0
 19 20  1  0     0  0
 15 24  2  0     0  0
 23 22  2  0     0  0
 21 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.16749108729376

><pIC50 value against TTDR00716>
7.16749108729376

$$$$

          11280715042D 1   1.00000     0.00000     0

 42 41  0     1  0            999 V2000
    9.0542   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2000   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7667   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6292   -0.8042    0.0000 C   0  0  2  0  0  0           0  0  0
    8.3417   -0.8042    0.0000 C   0  0  1  0  0  0           0  0  0
   10.4875   -0.3917    0.0000 C   0  0  1  0  0  0           0  0  0
   13.3417   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4792    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2000   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3417    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4875    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4875    0.8458    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2000    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -1.6292    0.0000 C   0  0  3  0  0  0           0  0  0
   14.0625   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1917    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3417   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2000    0.8458    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7667    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2000    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10 18  1  0     0  0
 11  9  1  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  8  2  0     0  0
 15 10  2  0     0  0
  7 16  1  1     0  0
 17 11  2  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 11  1  0     0  0
  6 21  1  6     0  0
 22  8  1  0     0  0
 23 10  1  0     0  0
  5 24  1  6     0  0
 25 24  1  0     0  0
 26 16  1  0     0  0
 27 18  1  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 30 27  1  0     0  0
 31 34  1  0     0  0
 32 26  1  0     0  0
 33 26  1  0     0  0
 34 36  1  0     0  0
 35 30  1  0     0  0
 36 37  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
 41 35  1  0     0  0
 42 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5

><pIC50 value against TTDR00716>
5

$$$$

          11280715152D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    2.8917   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3750   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -2.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0000   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1000   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8875   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2000   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -2.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8500   -1.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.3167   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 17  1  0     0  0
  6 10  1  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9 11  3  0     0  0
 10  5  2  0     0  0
 11 22  1  0     0  0
 12  2  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  1  2  0     0  0
 17 18  1  0     0  0
 20 18  1  1     0  0
 19 14  1  0     0  0
 20 12  1  0     0  0
 21  7  1  0     0  0
 22 26  2  0     0  0
 23 13  1  0     0  0
 24  3  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 23  1  0     0  0
 28 23  2  0     0  0
 29 31  1  0     0  0
 30 21  1  0     0  0
 31 24  2  0     0  0
 32 30  1  0     0  0
 20 19  1  0     0  0
 29 15  2  0     0  0
  6  8  2  0     0  0
 25 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.31875876262441

><pIC50 value against TTDR00716>
8.31875876262441

$$$$

          11280715222D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    0.4667    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8583    0.6458    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2750    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792    0.1375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8083    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4583    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7875   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    3.0083    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.5792   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 18  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13 12  1  0     0  0
 14  9  1  0     0  0
 15 14  2  0     0  0
 16  5  1  0     0  0
 17 13  1  0     0  0
 18  9  2  0     0  0
 19  3  1  0     0  0
 20  8  2  0     0  0
 21 19  2  0     0  0
 22 17  2  0     0  0
 23 21  1  0     0  0
 24 21  1  0     0  0
 25 13  2  0     0  0
 26  8  1  0     0  0
 27 25  1  0     0  0
 28 17  1  0     0  0
 29 27  2  0     0  0
 30 22  1  0     0  0
 31 28  2  0     0  0
 32 31  1  0     0  0
  5  2  1  0     0  0
 23 16  2  0     0  0
 29 22  1  0     0  0
 30 32  2  0     0  0
 10 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.26360349772336

><pIC50 value against TTDR00716>
7.26360349772336

$$$$

          11280714512D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -0.3458    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8042    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    1.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0875   -0.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5167    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    1.9083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3667   -0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5250    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500    1.4708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9458   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    3.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    3.1333    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  9  1  0     0  0
  7 19  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12 16  3  0     0  0
 13  5  1  0     0  0
 14  1  2  0     0  0
 15 17  3  0     0  0
 16  7  1  0     0  0
 17 24  1  0     0  0
 18  3  1  0     0  0
 19 20  1  0     0  0
 20  6  1  0     0  0
 21 18  1  0     0  0
 22 18  2  0     0  0
 23 10  1  0     0  0
 24 26  2  0     0  0
 25 21  2  0     0  0
 26 22  1  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29 10  1  0     0  0
 30 27  2  0     0  0
 31 30  1  0     0  0
 32 23  1  0     0  0
 33 29  2  0     0  0
 34 33  1  0     0  0
 13  8  2  0     0  0
 24 25  1  0     0  0
  2  7  2  0     0  0
 23 31  2  0     0  0
 34 32  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.30102999566398

><pIC50 value against TTDR00716>
9.30102999566398

$$$$

          11280715132D 1   1.00000     0.00000     0

 31 31  0     1  0            999 V2000
    7.5500   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6917   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -1.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8375   -1.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9792   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5500   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917   -0.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -1.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4125   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.1167    0.0000 C   0  0  1  0  0  0           0  0  0
   10.4042   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8375    0.1208    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4167    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6917   -3.5917    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5500   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  5  9  1  1     0  0
 10  5  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  6  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
  4 16  1  6     0  0
 17 14  1  0     0  0
 18 22  1  0     0  0
 19  9  1  0     0  0
 11 20  1  6     0  0
 21 23  1  0     0  0
 14 22  1  1     0  0
 23 16  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 20  1  0     0  0
 27 19  1  0     0  0
 28 19  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 29  2  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.48148606012211

><pIC50 value against TTDR00716>
7.48148606012211

$$$$

          11280715102D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.0667   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -9.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -8.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9750   -6.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3667   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -3.5167    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3667   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -9.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9542   -7.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1750   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -8.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -9.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -7.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7792   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -3.2375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5167   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 21  1  0     0  0
  6 18  1  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  2  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 11  1  0     0  0
 16  8  1  0     0  0
 17 23  1  0     0  0
 18 24  1  0     0  0
 19  4  2  0     0  0
 20  8  2  0     0  0
 21 30  1  0     0  0
 22 29  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25  4  1  0     0  0
 26 27  1  0     0  0
 27 13  2  0     0  0
 28 16  1  0     0  0
 29 28  1  0     0  0
 30 28  1  0     0  0
 31 26  1  0     0  0
 32 11  1  0     0  0
 33 14  2  0     0  0
 34 33  1  0     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
 34 32  2  0     0  0
 12 26  2  0     0  0
  5 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.03621217265444

><pIC50 value against TTDR00716>
6.03621217265444

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    2.0917   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -2.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8042   -2.4250    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3417   -2.3542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5750   -1.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1917   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -6.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7875   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -3.5500    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0500   -2.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9250   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9125   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9 15  1  0     0  0
 10 23  2  0     0  0
 11 26  1  0     0  0
 12 16  3  0     0  0
 13  5  1  0     0  0
 14  1  2  0     0  0
 15  8  2  0     0  0
 16 11  1  0     0  0
  3 17  1  1     0  0
 18  9  1  0     0  0
 19 17  1  0     0  0
 20  2  2  0     0  0
 21 19  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 18  1  0     0  0
 25  8  1  0     0  0
 26 25  2  0     0  0
 27  4  1  0     0  0
 28  3  1  0     0  0
  4 29  1  6     0  0
 30  5  1  0     0  0
 31  6  1  0     0  0
 32  6  1  0     0  0
 33 34  2  0     0  0
 34 35  1  0     0  0
 35 24  2  0     0  0
 36 28  1  0     0  0
 37 36  1  0     0  0
  7 13  2  0     0  0
 11  9  2  0     0  0
 33 10  1  0     0  0
 37 32  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.52287874528034

><pIC50 value against TTDR00716>
9.52287874528034

$$$$

          11280714592D 1   1.00000     0.00000     0

 39 44  0     1  0            999 V2000
    4.7042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7917   -2.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2792   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5292   -0.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    8.0667   -3.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -6.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 11  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 17  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10 19  1  0     0  0
 11  5  1  0     0  0
 12  8  2  0     0  0
 13  3  1  0     0  0
 14  9  2  0     0  0
 15 16  3  0     0  0
 16 14  1  0     0  0
 17  4  2  0     0  0
 18  3  1  0     0  0
 19 22  2  0     0  0
 20  1  2  0     0  0
 21 24  2  0     0  0
 22 12  1  0     0  0
  6 23  1  1     0  0
 24 18  1  0     0  0
 25 12  1  0     0  0
 26 29  2  0     0  0
 27 25  1  0     0  0
 28 27  2  0     0  0
 29 24  1  0     0  0
 30  5  1  0     0  0
 31 23  1  0     0  0
 32  8  1  0     0  0
 33 32  2  0     0  0
 34 33  1  0     0  0
 35 31  2  0     0  0
 36 31  1  0     0  0
 37 36  2  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
 34 25  2  0     0  0
 39 38  2  0     0  0
  7 13  2  0     0  0
 19 28  1  0     0  0
  9 21  1  0     0  0
 26 14  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.56863623584101

><pIC50 value against TTDR00716>
8.56863623584101

$$$$

          11280714592D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    4.6750   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4 12  2  0     0  0
  5  2  1  0     0  0
  6 20  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10 21  1  0     0  0
 11 26  1  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14 27  1  0     0  0
 15 16  3  0     0  0
 16 14  1  0     0  0
 17  2  2  0     0  0
 18  1  1  0     0  0
 19  7  1  0     0  0
 20 22  2  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23  9  2  0     0  0
 24 11  2  0     0  0
 25 28  1  0     0  0
 26 13  1  0     0  0
 27 30  2  0     0  0
 28 29  2  0     0  0
 29 19  1  0     0  0
 30 22  1  0     0  0
 31  8  1  0     0  0
 32 31  2  0     0  0
 33 25  2  0     0  0
 17  4  1  0     0  0
 14  6  2  0     0  0
  8 10  2  0     0  0
 25 10  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.42021640338319

><pIC50 value against TTDR00716>
8.42021640338319

$$$$

          11280715372D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    6.6167   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542    0.3458    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8292   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4875   -2.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2917   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -3.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4750   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6917   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 14  1  0     0  0
  6 12  1  0     0  0
  7  3  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  3  0     0  0
 12  5  2  0     0  0
 13 20  1  0     0  0
 14  7  1  0     0  0
 15  1  2  0     0  0
 16  4  1  0     0  0
 17  2  1  0     0  0
 18  8  2  0     0  0
 19 10  1  0     0  0
 20 23  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26  8  1  0     0  0
 27 18  1  0     0  0
 28 17  2  0     0  0
 29 17  1  0     0  0
 30 26  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
 19 18  1  0     0  0
 31 27  2  0     0  0
 34 33  2  0     0  0
  6  9  2  0     0  0
 20 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.26760624017703

><pIC50 value against TTDR00716>
7.26760624017703

$$$$

          11280714542D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    1.4875    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    3.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -2.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3625   -2.8625    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9167   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667    2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    3.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042    3.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    3.3333    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  2  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10 21  1  0     0  0
 11 20  1  0     0  0
 12 15  1  0     0  0
 13 16  1  0     0  0
 14  2  1  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17  4  1  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
 20 23  1  0     0  0
 21 22  1  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24  9  1  0     0  0
 25 17  2  0     0  0
 26 25  1  0     0  0
  8  3  2  0     0  0
 19  9  2  0     0  0
 24 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.72124639904717

><pIC50 value against TTDR00716>
5.72124639904717

$$$$

          11280715272D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
    3.9292   -5.7792    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4917   -5.4542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3750   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.8125    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0500   -6.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3750   -7.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8125   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -6.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -2.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7000   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -6.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.6125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2542   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -5.7792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1750   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -2.9750    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 12  1  0     0  0
  7 13  2  0     0  0
  8 16  1  0     0  0
  9  8  2  0     0  0
  5 10  1  1     0  0
 11  3  1  0     0  0
  2 12  1  1     0  0
 13  6  1  0     0  0
 14  4  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 18  2  0     0  0
 18  6  1  0     0  0
 19 11  2  0     0  0
 20  9  1  0     0  0
 21 19  1  0     0  0
 22 19  1  0     0  0
 23  8  1  0     0  0
 24 25  1  0     0  0
 25 23  2  0     0  0
  5  4  1  0     0  0
 21 14  2  0     0  0
  7 17  1  0     0  0
 24 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.88605664769316

><pIC50 value against TTDR00716>
5.88605664769316

$$$$

          11280715312D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    3.9292   -2.9292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -3.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5750   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4042   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8042   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7625   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -6.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6250   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -3.8375    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.6500   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.3125    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1042   -1.9750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.8875   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.6792    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  1  6  1  1     0  0
  7  3  2  0     0  0
  8  9  1  0     0  0
  9 26  1  0     0  0
 10 19  1  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13  4  2  0     0  0
 14  5  1  0     0  0
 15 14  2  0     0  0
 16 11  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19 18  1  0     0  0
 20 17  1  0     0  0
 21  5  1  0     0  0
 22  8  2  0     0  0
 23 12  2  0     0  0
 24 11  2  0     0  0
 25 34  1  0     0  0
 26 35  1  0     0  0
 27 12  1  0     0  0
 28  8  1  0     0  0
 29  7  1  0     0  0
 30  4  1  0     0  0
 31 23  1  0     0  0
 32 16  1  0     0  0
 33 15  1  0     0  0
 34 32  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 10 20  1  0     0  0
 27 21  1  0     0  0
 31 29  2  0     0  0
 15 13  1  0     0  0
  9 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.60205999132796

><pIC50 value against TTDR00716>
8.60205999132796

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    3.9917    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1042    2.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7042    0.8958    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7125   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    2.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -4.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9125    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -0.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6125   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9125   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5 14  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9 13  3  0     0  0
 10 12  3  0     0  0
 11  1  2  0     0  0
 12 19  1  0     0  0
 13 23  1  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18  7  1  0     0  0
 19 25  2  0     0  0
 20 14  2  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 26  1  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28  2  1  0     0  0
 29  6  1  0     0  0
 30 29  2  0     0  0
 31 32  1  0     0  0
 32 24  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
  3  8  2  0     0  0
 27 23  2  0     0  0
 16 19  1  0     0  0
 33 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    6.6500   -4.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.9875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1667   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -5.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6125   -4.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6917   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.4875    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1292   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -7.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -5.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042   -7.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1250   -7.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -4.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1625   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -8.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -4.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7250   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -4.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -5.8792    0.0000 S   0  0  0  0  0  0           0  0  0
    8.2125   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.8792    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  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  3  8  1  1     0  0
  9  7  1  0     0  0
 10 13  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13  6  1  0     0  0
 14  2  2  0     0  0
 15 22  1  0     0  0
 16  4  2  0     0  0
 17 10  2  0     0  0
 18 15  2  0     0  0
 13 19  1  1     0  0
 20  9  1  0     0  0
  7 21  1  1     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
 24 20  1  0     0  0
 25 10  1  0     0  0
 26 24  1  0     0  0
 27 30  1  0     0  0
 28 12  2  0     0  0
 29 11  2  0     0  0
 24 30  1  6     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
  8 12  1  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.35654732351381

><pIC50 value against TTDR00716>
8.35654732351381

$$$$

          11280715122D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -7.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    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  2  2  0     0  0
  7 18  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  5  2  0     0  0
 11 30  1  0     0  0
  1 12  1  1     0  0
 13 23  1  0     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18 27  1  0     0  0
 19 26  1  0     0  0
 20  9  2  0     0  0
 21  8  2  0     0  0
 22  9  1  0     0  0
 23 11  1  0     0  0
 24 13  2  0     0  0
 25  4  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28  5  1  0     0  0
 29 20  1  0     0  0
 30 37  1  0     0  0
 31 36  1  0     0  0
 32 13  1  0     0  0
 33 15  1  0     0  0
 34 16  1  0     0  0
 35 29  1  0     0  0
 36 34  1  0     0  0
 37 34  1  0     0  0
 19  7  1  0     0  0
 17 22  1  0     0  0
 25 29  2  0     0  0
 10 15  1  0     0  0
 31 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.67778070526608

><pIC50 value against TTDR00716>
8.67778070526608

$$$$

          11280715342D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    1.6375    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5875   -1.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5375    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1375   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -2.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7375    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    1.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.9583    1.1750    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.9917   -2.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  2  2  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23  7  2  0     0  0
 24 17  2  0     0  0
 25 26  1  0     0  0
 26 14  2  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 29 13  1  0     0  0
 30 29  1  0     0  0
 31 29  1  0     0  0
 15  6  1  0     0  0
 22 21  1  0     0  0
 18 25  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.90657831483776

><pIC50 value against TTDR00716>
6.90657831483776

$$$$

          11280715402D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    8.8667   -0.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2417   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -0.8000    0.0000 N   0  3  0  0  0  0           0  0  0
    9.4167   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -1.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6167   -2.9417    0.0000 N   0  3  0  0  0  0           0  0  0
    8.7792   -2.3250    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8875   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -1.3917    0.0000 O   0  5  0  0  0  0           0  0  0
    8.0625    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -3.3792    0.0000 O   0  5  0  0  0  0           0  0  0
    9.2167   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1917   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7375   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3917    0.0208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.0667   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -2.5042    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
  1  5  1  0     0  0
  6 21  1  0     0  0
  7 17  1  0     0  0
  8  7  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  2  2  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15  5  1  0     0  0
 16  5  1  0     0  0
 17 16  1  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
 20  8  2  0     0  0
 21 23  2  0     0  0
 22  9  1  0     0  0
 23 14  1  0     0  0
 24 12  1  0     0  0
 25 27  1  0     0  0
 26  3  2  0     0  0
 27 10  2  0     0  0
 28 31  1  0     0  0
 29 25  1  0     0  0
 30 32  2  0     0  0
 31 33  2  0     0  0
 32 12  1  0     0  0
 33 23  1  0     0  0
  7 18  1  0     0  0
 24 22  1  0     0  0
 19 25  2  0     0  0
 26 30  1  0     0  0
 28  6  2  0     0  0
M  CHG  4   3   1   6   1  11  -1  13  -1
M  END

><pIC50 value against TTDC00065>
5.42021640338319

><pIC50 value against TTDR00716>
5.42021640338319

$$$$

          11280715502D 1   1.00000     0.00000     0

 43 48  0     0  0            999 V2000
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   -3.1783   -6.6234    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1965   -7.6637    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3892   -6.8590    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8791   -6.2003    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.0492   -6.1855    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5248   -6.8290    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.0786   -8.1940    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7101   -7.9352    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.2594   -6.5698    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.1296  -10.0781    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4114  -10.4837    0.0000 N   0  0  3  0  0  0           0  0  0
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   -1.4026  -11.3080    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.5366  -11.7484    0.0000 C   0  0  0  0  0  0           0  0  0
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 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
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  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 22 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
 15 10  1  0     0  0
  1  2  2  0     0  0
  8 16  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 28 36  1  0     0  0
  5  8  1  0     0  0
 36 37  1  0     0  0
  6  4  2  0     0  0
 37 38  1  0     0  0
  7  9  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 40 41  2  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
 43 39  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.01322826573375

><pIC50 value against TTDR00716>
8.01322826573375

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    3.1542   -2.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2667   -2.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6417   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.7042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
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    8.6292   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.2292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.9417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.5917   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
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  5  9  1  0     0  0
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  7  2  1  0     0  0
  8 10  3  0     0  0
  9  4  2  0     0  0
 10 20  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14 16  1  0     0  0
 15  3  2  0     0  0
 19 16  1  1     0  0
 17 22  1  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 24  2  0     0  0
 21 12  1  0     0  0
 22  6  2  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27  6  1  0     0  0
 28 29  1  0     0  0
 29 27  2  0     0  0
 19 18  1  0     0  0
 28 17  2  0     0  0
  5  7  2  0     0  0
 23 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.69897000433602

><pIC50 value against TTDR00716>
5.69897000433602

$$$$

  SciTegic12011116202D

 35 36  0  0  1  0            999 V2000
    4.3917   -4.2417    0.0000 C   0  0
    3.3917   -4.7667    0.0000 N   0  0
    4.7417   -3.7542    0.0000 N   0  0
    5.6917   -3.3375    0.0000 C   0  0
    3.9042   -5.6750    0.0000 C   0  0
    5.3417   -3.8167    0.0000 C   0  0  2  0  0  0
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    3.7542   -6.2542    0.0000 C   0  0
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    3.8042   -4.1792    0.0000 C   0  0
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    5.4542   -2.7875    0.0000 O   0  0
    4.1792   -6.6750    0.0000 C   0  0
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    3.0292   -7.0000    0.0000 C   0  0
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  2 12  1  0
  3  1  1  0
  4  6  1  0
  5  7  1  0
  6  3  1  0
  7  2  1  0
  8  5  2  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
 12  1  1  0
 13  1  2  0
 14  4  2  0
 15  8  1  0
 16  9  1  0
 17 16  1  0
 18  4  1  0
 10 19  1  6
  6 20  1  6
 21 17  1  0
 22 26  1  0
 23  5  1  0
 24 28  1  0
 25 23  2  0
 17 26  1  1
 27  8  1  0
 28 20  1  0
 29 25  1  0
 30 15  1  0
 31 19  1  0
 19 32  1  1
 33 31  1  0
 34 27  2  0
 35 34  1  0
 15 29  2  0
 35 30  2  0
M  END

><pIC50 value against TTDC00065>
9.9100948885606

><pIC50 value against TTDR00716>
9.9100948885606

$$$$

          11280715082D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    6.7417   -5.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2000   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.7875    0.0000 C   0  0  1  0  0  0           0  0  0
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    6.5000   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.3500   -6.7750    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  6  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  3  9  1  1     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 17  8  2  0     0  0
 18 12  2  0     0  0
  6 19  1  1     0  0
 20 13  1  0     0  0
 21 12  1  0     0  0
 14 22  1  6     0  0
 23 25  1  0     0  0
 24 28  1  0     0  0
 13 25  1  6     0  0
 26  7  1  0     0  0
 27 11  1  0     0  0
 28 22  1  0     0  0
 29 24  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 32 26  2  0     0  0
 33 32  1  0     0  0
 11  9  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.92081875395237

><pIC50 value against TTDR00716>
6.92081875395237

$$$$

          11280715312D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    6.6417   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8625   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6042   -6.0792    0.0000 N   0  3  0  0  0  0           0  0  0
    5.8417   -4.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7542   -5.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7125   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.4042   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.4917   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.2417   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.1417   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -2.5042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8375   -2.2167    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.1792   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
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  2  7  1  6     0  0
  8 20  1  0     0  0
  9  8  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15 24  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 19  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21  7  1  0     0  0
 22 11  2  0     0  0
 23  9  2  0     0  0
 24 12  2  0     0  0
 25  5  1  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28 10  1  0     0  0
 29 22  1  0     0  0
 30 16  1  0     0  0
 31 15  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
 10 15  2  0     0  0
 11 17  1  0     0  0
  8 18  1  0     0  0
 29 25  2  0     0  0
  6 26  1  0     0  0
M  CHG  2   6   1  14  -1
M  END

><pIC50 value against TTDC00065>
8.63827216398241

><pIC50 value against TTDR00716>
8.63827216398241

$$$$

          11280714492D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -2.0083    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    3.5000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2958    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    3.5833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9083    4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750    1.0125    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5958    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208    4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000    4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2750    5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3083    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    3.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    0.3000    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5542    1.7333    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6917    1.4083    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5833    3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8500    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375    2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  3  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7 18  1  0     0  0
  8 14  1  0     0  0
  9  8  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12 16  3  0     0  0
 13 17  3  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16 22  1  0     0  0
 17 30  1  0     0  0
 18 21  1  0     0  0
 19  9  2  0     0  0
 20  8  2  0     0  0
 21 19  1  0     0  0
 22 31  2  0     0  0
 23 14  2  0     0  0
 24 15  1  0     0  0
 25 15  2  0     0  0
 26  7  1  0     0  0
 27  7  1  0     0  0
 28  7  1  0     0  0
 29  2  1  0     0  0
 30 33  2  0     0  0
 31 23  1  0     0  0
 32 24  2  0     0  0
 33 25  1  0     0  0
 34  5  1  0     0  0
 35  9  1  0     0  0
 36 35  2  0     0  0
 37 36  1  0     0  0
  6 10  2  0     0  0
 30 32  1  0     0  0
 20 22  1  0     0  0
 37 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.38721614328026

><pIC50 value against TTDR00716>
9.38721614328026

$$$$

          11280715492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    1.1292   -2.4033    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1280   -3.2322    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8420   -3.6518    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5585   -3.2383    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5598   -2.4063    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8441   -1.9949    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8482    1.3100    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8470    0.4842    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5584    0.0721    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5564    1.7219    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2731    1.3140    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2742    0.4884    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9885    0.0783    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7024    0.4926    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6973    1.3214    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9824    1.7277    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0628   -1.0803    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3049   -0.7492    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3872    0.0743    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1963    0.2494    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6159   -0.4655    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4110   -1.1644    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1298   -0.7564    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8457   -1.1717    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1339    0.0713    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4189    0.4910    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2369   -1.8849    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208   -2.1364    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6287   -1.5804    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4119   -1.8314    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5867   -2.6367    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9720   -3.1907    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1911   -2.9368    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3715   -2.8933    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1551   -3.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2727   -1.9946    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8388   -4.4750    0.0000 F   0  0  0  0  0  0           0  0  0
 18 19  2  0     0  0
  9 12  2  0     0  0
  4  5  1  0     0  0
 11 10  2  0     0  0
 17 18  1  0     0  0
 19 20  1  0     0  0
 21 17  1  0     0  0
 10  7  1  0     0  0
 18 22  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
 25  8  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 17 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  2  0     0  0
  3  4  2  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  7  8  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 11  1  0     0  0
 20 21  2  0     0  0
 34 35  3  0     0  0
 31 34  1  0     0  0
 24  6  1  0     0  0
  5 36  1  0     0  0
  8  9  1  0     0  0
  3 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.7281583934635

><pIC50 value against TTDR00716>
6.7281583934635

$$$$

          11280715202D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
   11.2042   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.5000    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6375   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -1.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9250   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -1.5000    0.0000 C   0  0  2  0  0  0           0  0  0
    9.7792   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2125   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -2.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3542   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9250   -2.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -1.5042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2042   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2125   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -2.3250    0.0000 C   0  0  3  0  0  0           0  0  0
   14.0667   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6375   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542   -3.5625    0.0000 S   0  0  0  0  0  0           0  0  0
    9.7792   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9250   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0667   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  5  2  0     0  0
 16  8  2  0     0  0
 17 18  1  0     0  0
 18  8  1  0     0  0
 19 11  1  0     0  0
  7 20  1  6     0  0
 21  5  1  0     0  0
  9 22  1  6     0  0
 23 17  1  0     0  0
 24 28  1  0     0  0
 25  6  1  0     0  0
 26 25  2  0     0  0
 27 11  1  0     0  0
 28 22  1  0     0  0
 29 26  1  0     0  0
 30 19  1  0     0  0
 31 20  1  0     0  0
 32 24  1  0     0  0
 33 20  1  0     0  0
 34 23  2  0     0  0
 35 23  1  0     0  0
 36 31  1  0     0  0
 37 27  2  0     0  0
 38 37  1  0     0  0
 39 35  2  0     0  0
 40 34  1  0     0  0
 41 39  1  0     0  0
 19 29  2  0     0  0
 38 30  2  0     0  0
 40 41  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.29242982390206

><pIC50 value against TTDR00716>
7.29242982390206

$$$$

          11280715042D 1   1.00000     0.00000     0

 36 40  0     1  0            999 V2000
    4.4167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.3500    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4292   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2792   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -5.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0167   -2.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3625   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -6.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -6.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875    1.8125    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.6000    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875    0.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3417   -4.3625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9667   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292    0.7583    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7 23  1  0     0  0
  8 20  1  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  1  2  0     0  0
 13  2  1  0     0  0
 14 25  2  0     0  0
  4 15  1  1     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18  6  2  0     0  0
 19 28  1  0     0  0
 20 29  1  0     0  0
 21 11  1  0     0  0
 22  9  2  0     0  0
 23 35  1  0     0  0
 24 34  1  0     0  0
 25 12  1  0     0  0
 26  6  1  0     0  0
 27  5  2  0     0  0
 28 15  1  0     0  0
 29 15  1  0     0  0
 30 10  1  0     0  0
 31 21  2  0     0  0
 32 14  1  0     0  0
 33 16  1  0     0  0
 34 33  1  0     0  0
 35 33  1  0     0  0
 36 31  1  0     0  0
 10 14  1  0     0  0
 11 17  1  0     0  0
  8 19  1  0     0  0
 27 31  1  0     0  0
 24  7  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.30102999566398

><pIC50 value against TTDR00716>
8.30102999566398

$$$$

          11280715262D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    3.9292    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    2.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5042    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958    1.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3667    1.1208    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2458    2.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6417    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    1.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    3.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6500    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4333    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    3.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3750    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -1.3292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2625    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  2  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10 18  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 11  3  0     0  0
 16  8  1  0     0  0
 17 19  3  0     0  0
 18  7  2  0     0  0
 19 25  1  0     0  0
 20  5  2  0     0  0
 21  9  1  0     0  0
 22 12  1  0     0  0
 23 21  2  0     0  0
 24 21  1  0     0  0
 25 28  1  0     0  0
 26  2  1  0     0  0
 27 22  2  0     0  0
 28 24  2  0     0  0
 29 23  1  0     0  0
 30 27  1  0     0  0
 31  8  1  0     0  0
 32 12  2  0     0  0
 33 32  1  0     0  0
 34 33  2  0     0  0
  3  2  1  0     0  0
 34 27  1  0     0  0
 29 25  2  0     0  0
 16 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.67778070526608

><pIC50 value against TTDR00716>
8.67778070526608

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -0.1833   -2.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.3875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0833   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2083   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -4.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2208   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0833   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1000   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  3  2  0     0  0
  6 16  1  0     0  0
  7  8  1  0     0  0
  8 20  1  0     0  0
  9 28  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12  7  2  0     0  0
 13 15  3  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16  9  2  0     0  0
 17  4  1  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
 20 21  2  0     0  0
 21  5  1  0     0  0
 22  2  2  0     0  0
 23  7  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
 26 12  1  0     0  0
 27 25  1  0     0  0
 28 29  1  0     0  0
 29 19  1  0     0  0
 30 27  2  0     0  0
 31 24  1  0     0  0
 32  3  1  0     0  0
 33 32  2  0     0  0
 34 33  1  0     0  0
 14 18  1  0     0  0
 25 34  2  0     0  0
 30 20  1  0     0  0
 24 17  1  0     0  0
  6 11  2  0     0  0
 31 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.72124639904717

><pIC50 value against TTDR00716>
9.72124639904717

$$$$

          11280715402D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -0.9583    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4667   -1.5000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4458    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6750   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5750   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7708    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3625    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6625    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    1.5333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4917   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  1  4  1  0     0  0
  5 17  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12 24  1  0     0  0
 13  6  1  0     0  0
 14  7  2  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17 18  1  0     0  0
 18  4  1  0     0  0
 19  8  1  0     0  0
 20  6  2  0     0  0
 21  8  1  0     0  0
 22  9  2  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 26  1  0     0  0
 26 10  2  0     0  0
 27 30  1  0     0  0
 28 25  1  0     0  0
 29  9  1  0     0  0
 30 32  1  0     0  0
 31 11  2  0     0  0
 32 24  1  0     0  0
 33 14  1  0     0  0
 34 33  2  0     0  0
 23 21  1  0     0  0
  5 15  1  0     0  0
 34 31  1  0     0  0
 25 19  2  0     0  0
 27  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.50863830616573

><pIC50 value against TTDR00716>
5.50863830616573

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    6.9292    1.5083    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0125    0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8792   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -3.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667    2.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5 11  2  0     0  0
  6 21  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9 10  3  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  2  1  0     0  0
 13 18  1  0     0  0
 14  3  1  0     0  0
 15 16  2  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 17  1  0     0  0
 19  4  2  0     0  0
 20 14  2  0     0  0
 21 20  1  0     0  0
 22  8  1  0     0  0
 23 20  1  0     0  0
 24  1  1  0     0  0
 25  2  1  0     0  0
 26  2  1  0     0  0
 27  4  1  0     0  0
 28 12  1  0     0  0
 29 28  2  0     0  0
 30 29  1  0     0  0
 31 25  1  0     0  0
 32 24  1  0     0  0
 33 32  1  0     0  0
 26 33  1  0     0  0
 18 30  2  0     0  0
 22 23  2  0     0  0
  5 15  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.72124639904717

><pIC50 value against TTDR00716>
8.72124639904717

$$$$

          11280715112D 1   1.00000     0.00000     0

 40 44  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -7.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -7.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.6875   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -8.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
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  8 25  1  0     0  0
  9 22  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
  1 14  1  1     0  0
 15  7  1  0     0  0
 16 33  1  0     0  0
 17 15  2  0     0  0
 18 10  1  0     0  0
 19  7  1  0     0  0
 20  4  2  0     0  0
 21 30  1  0     0  0
 22 31  1  0     0  0
 23 11  2  0     0  0
 24 10  2  0     0  0
 25 39  1  0     0  0
 26 38  1  0     0  0
 27 11  1  0     0  0
 28 16  2  0     0  0
 29  5  1  0     0  0
 30 14  1  0     0  0
 31 14  1  0     0  0
 32  6  1  0     0  0
 33 13  1  0     0  0
 34 23  1  0     0  0
 35 16  1  0     0  0
 36 18  1  0     0  0
 37 17  1  0     0  0
 38 36  1  0     0  0
 39 36  1  0     0  0
 40 34  1  0     0  0
  9 21  1  0     0  0
 19 27  1  0     0  0
 29 34  2  0     0  0
 12 17  1  0     0  0
 26  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.04575749056067

><pIC50 value against TTDR00716>
9.04575749056067

$$$$

          11280715512D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   -3.8181  -11.9572    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5118  -10.7234    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3170  -10.5434    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7370  -11.2533    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1915  -11.8724    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4344  -11.5447    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2943  -10.8991    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -9.8988    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5521   -8.2521    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -8.6801    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2465   -9.5029    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1692   -8.6543    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.8975   -9.8761    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6033   -9.4543    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.1333  -11.9951    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4320  -10.7501    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1508  -10.3452    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1595   -9.5202    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8783   -9.1154    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1245  -12.8200    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8521  -11.5901    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5673  -11.2481    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6445   -9.7862    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3715  -12.6775    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5621  -12.0102    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9870  -11.9644    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2275  -11.2340    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1282  -11.2344    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.4031  -10.3773    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6597   -9.8466    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9460  -10.3790    0.0000 C   0  0  0  0  0  0           0  0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 20 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11  8  1  0     0  0
 22 24  1  1     0  0
  6  2  1  0     0  0
 24 25  1  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  2  7  1  0     0  0
 23 28  2  0     0  0
 13 14  1  0     0  0
 23 29  1  0     0  0
  4 30  1  0     0  0
 14 15  2  0     0  0
  3 31  2  0     0  0
  2  8  1  0     0  0
  5 32  2  0     0  0
 15 16  1  0     0  0
 29 33  1  0     0  0
  8 13  2  0     0  0
 30 34  1  0     0  0
 34  1  1  0     0  0
 16 17  2  0     0  0
  1 35  1  0     0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  6 18  1  0     0  0
 12  9  2  0     0  0
 36 37  2  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 35  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.30102999566398

><pIC50 value against TTDR00716>
6.30102999566398

$$$$

          11280715392D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
    4.1917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2000   -3.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8875   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3875   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6667   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5542   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 12  1  0     0  0
 22 23  1  0     0  0
 23  9  2  0     0  0
 24 22  1  0     0  0
 25 10  2  0     0  0
 26 12  1  0     0  0
 27 20  2  0     0  0
 28 20  1  0     0  0
 29 19  2  0     0  0
 30 19  1  0     0  0
 31 26  2  0     0  0
 32 28  2  0     0  0
 33 29  1  0     0  0
 34 30  2  0     0  0
 35 27  1  0     0  0
 36 32  1  0     0  0
 37 34  1  0     0  0
 15  5  1  0     0  0
 35 36  2  0     0  0
 33 37  2  0     0  0
 18 21  1  0     0  0
 31 25  1  0     0  0
 22 17  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.60205999132796

><pIC50 value against TTDR00716>
5.60205999132796

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.2667   -5.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5292   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  1  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  6  2  0     0  0
 12 19  1  0     0  0
 13  1  1  0     0  0
 14  8  1  0     0  0
 15 10  1  0     0  0
 16  4  2  0     0  0
 17  5  2  0     0  0
 18 24  1  0     0  0
 19 25  2  0     0  0
 20  9  2  0     0  0
 21  9  1  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
 24 15  2  0     0  0
 25 15  1  0     0  0
 26 13  1  0     0  0
 27 28  2  0     0  0
 28 16  1  0     0  0
 29 20  1  0     0  0
 30 21  2  0     0  0
 31 30  1  0     0  0
  2  5  1  0     0  0
 17 27  1  0     0  0
 29 31  2  0     0  0
 18 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.41987367458842

><pIC50 value against TTDR00716>
5.41987367458842

$$$$

          11280715162D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    3.0250   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -5.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3625    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.8250    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -4.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -7.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.5417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  9  1  0     0  0
  9 13  1  0     0  0
 10  2  1  0     0  0
 11  3  2  0     0  0
 12  3  1  0     0  0
 13  6  1  0     0  0
 14 17  1  0     0  0
 15 18  1  0     0  0
 16  7  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19  7  1  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23 12  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 24  1  0     0  0
 27 11  1  0     0  0
 28 12  2  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 28  1  0     0  0
 32 30  2  0     0  0
 33 29  1  0     0  0
 34 32  1  0     0  0
 14  4  1  0     0  0
 19 23  1  0     0  0
 27 31  2  0     0  0
 24 16  2  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.05551732784983

><pIC50 value against TTDR00716>
5.05551732784983

$$$$

          11280715502D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    8.1609  -16.0430    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3479  -16.8501    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1389  -17.0877    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7594  -15.4817    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7423  -16.5197    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5503  -15.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0605  -15.0579    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5036  -16.8730    0.0000 C   0  0  3  0  0  0           0  0  0
   10.8880  -15.0436    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4113  -15.6890    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2397  -16.4986    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8580  -17.0520    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6440  -16.7934    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8149  -15.9778    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1946  -15.4298    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5036  -17.6962    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7997  -18.1132    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8062  -18.9346    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5299  -19.3364    0.0000 N   0  0  3  0  0  0           0  0  0
   11.2387  -18.9126    0.0000 C   0  0  3  0  0  0           0  0  0
   11.2265  -18.0918    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5299  -20.1597    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2456  -20.5744    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3745  -15.8061    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.5954  -15.7170    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.9490  -19.3244    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9490  -20.1455    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6689  -18.9095    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3806  -19.3197    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0923  -18.9071    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7991  -19.3226    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5134  -18.9131    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5156  -18.0886    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7984  -17.6759    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0886  -18.0889    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8207  -20.5725    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1063  -20.1634    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3948  -20.5776    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6804  -20.1685    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 36 37  1  0     0  0
 19 20  1  0     0  0
 37 38  1  0     0  0
 20 21  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.69897000433602

><pIC50 value against TTDR00716>
7.69897000433602

$$$$

          11280714492D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
    5.8542   -0.1125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1792    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6042    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -7.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3292   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7917   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2625   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -7.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9792   -6.9250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5042   -7.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.7042   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 17  1  0     0  0
  7 15  1  0     0  0
  8 18  1  0     0  0
  9  8  1  0     0  0
 10 35  1  0     0  0
 11  3  1  0     0  0
 12 25  1  0     0  0
 13  1  1  0     0  0
 14  2  1  0     0  0
 15  6  2  0     0  0
 16  3  1  0     0  0
 17 26  1  0     0  0
 18 19  2  0     0  0
 19  5  1  0     0  0
 20  2  2  0     0  0
 21  9  1  0     0  0
 22  9  2  0     0  0
 23 21  2  0     0  0
 24  5  1  0     0  0
 25 13  1  0     0  0
 26 12  1  0     0  0
 27 22  1  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30 10  1  0     0  0
 31 24  1  0     0  0
 32 31  2  0     0  0
 33 27  2  0     0  0
 34  4  1  0     0  0
 35 39  1  0     0  0
 36 34  2  0     0  0
 37 36  1  0     0  0
 38 22  1  0     0  0
 39 40  1  0     0  0
 40 38  1  0     0  0
 14 12  1  0     0  0
 24 37  2  0     0  0
 18 32  1  0     0  0
  7 11  2  0     0  0
 16 23  1  0     0  0
 23 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.16115090926274

><pIC50 value against TTDR00716>
8.16115090926274

$$$$

          11280715392D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    5.2792   -1.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7167   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -2.3250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4167   -1.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6875   -2.7875    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -3.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -0.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9667   -0.4625    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 25  1  0     0  0
  1  7  1  0     0  0
  8 18  1  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  4  1  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17  7  1  0     0  0
 18 19  1  0     0  0
 19  7  1  0     0  0
 20  5  2  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23  9  2  0     0  0
 24 32  1  0     0  0
 25 33  1  0     0  0
 26  5  1  0     0  0
 27  3  2  0     0  0
 28 22  2  0     0  0
 29 30  1  0     0  0
 30 14  2  0     0  0
 31 15  1  0     0  0
 32 31  1  0     0  0
 33 31  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
  8 16  1  0     0  0
 13 12  2  0     0  0
 21 29  2  0     0  0
 28 27  1  0     0  0
  6 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.34678748622466

><pIC50 value against TTDR00716>
7.34678748622466

$$$$

          11280715392D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    2.0292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833    0.5708    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5542   -0.8875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -0.0167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5000   -1.2000    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4000   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5208    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9917   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.3417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1875    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    1.5583    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.3208    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 19  1  0     0  0
  6  7  1  0     0  0
  7 15  1  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13  1  2  0     0  0
 14  8  2  0     0  0
 15 29  1  0     0  0
 16  6  1  0     0  0
 17 16  1  0     0  0
 18  6  1  0     0  0
 19 18  1  0     0  0
 20  9  1  0     0  0
 21  7  2  0     0  0
 22  3  1  0     0  0
 23  3  1  0     0  0
 24  9  1  0     0  0
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 35 25  1  0     0  0
 36 25  1  0     0  0
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 38 34  2  0     0  0
 29 30  1  0     0  0
 17  5  1  0     0  0
 26 24  1  0     0  0
 38 33  1  0     0  0
 27 20  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6

><pIC50 value against TTDR00716>
6

$$$$

  SciTegic01161211252D

 27 26  0  0  0  0            999 V2000
    9.9750   -3.2125    0.0000 P   0  0
    8.5417   -3.2125    0.0000 P   0  0
    9.2542   -3.6250    0.0000 O   0  0
   10.7917   -3.2125    0.0000 O   0  0
    9.9792   -3.9917    0.0000 O   0  0
    8.5417   -4.1167    0.0000 O   0  0
    9.9750   -2.3875    0.0000 O   0  0
    8.5417   -2.3875    0.0000 O   0  0
    5.6875   -3.2125    0.0000 C   0  0
    7.8292   -3.6250    0.0000 O   0  0
    2.8292   -3.2125    0.0000 C   0  0
   -0.0333   -3.2125    0.0000 C   0  0
    6.4000   -3.6250    0.0000 C   0  0
    0.6792   -3.6250    0.0000 C   0  0
    3.5417   -3.6250    0.0000 C   0  0
    5.6792   -2.6000    0.0000 C   0  0
    7.1167   -3.2125    0.0000 C   0  0
    4.2542   -3.2125    0.0000 C   0  0
    1.4000   -3.2125    0.0000 C   0  0
    4.9667   -3.6250    0.0000 C   0  0
    2.1042   -3.6250    0.0000 C   0  0
    5.1500   -2.2917    0.0000 C   0  0
   -0.0333   -2.3875    0.0000 C   0  0
   -0.7458   -3.6250    0.0000 C   0  0
    2.8292   -2.3875    0.0000 C   0  0
    5.1500   -1.6792    0.0000 C   0  0
    4.6167   -2.6000    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  1  2  0
  8  2  2  0
  9 13  2  0
 10  2  1  0
 11 15  2  0
 12 14  2  0
 13 17  1  0
 14 19  1  0
 15 18  1  0
 16  9  1  0
 17 10  1  0
 18 20  1  0
 19 21  1  0
 20  9  1  0
 21 11  1  0
 22 16  1  0
 23 12  1  0
 24 12  1  0
 25 11  1  0
 26 22  1  0
 27 22  1  0
M  END

><pIC50 value against TTDC00065>
6.53760200210104

><pIC50 value against TTDR00716>
6.53760200210104

$$$$

          11280715402D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    1.3750   -2.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7542   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -2.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1875   -4.4000    0.0000 N   0  3  0  0  0  0           0  0  0
    1.2875   -3.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2792   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.8667    0.0000 O   0  5  0  0  0  0           0  0  0
    1.7167   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -4.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7292   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.4625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.0125   -1.5792    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.6417   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -3.9292    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
  1  5  1  0     0  0
  6 21  1  0     0  0
  7 15  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16  5  1  0     0  0
 17 14  1  0     0  0
 18 10  1  0     0  0
 19  9  1  0     0  0
 20  8  2  0     0  0
 21 24  2  0     0  0
 22 10  1  0     0  0
 23  9  1  0     0  0
 24 13  1  0     0  0
 25  3  2  0     0  0
 26 19  2  0     0  0
 27 28  1  0     0  0
 28 11  2  0     0  0
 29 32  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 33  2  0     0  0
 33 24  1  0     0  0
  7 17  1  0     0  0
 23 22  1  0     0  0
 18 27  2  0     0  0
 26 25  1  0     0  0
 29  6  2  0     0  0
M  CHG  2   6   1  12  -1
M  END

><pIC50 value against TTDC00065>
6.39794000867204

><pIC50 value against TTDR00716>
6.39794000867204

$$$$

          11280715162D 1   1.00000     0.00000     0

 33 31  0     0  0            999 V2000
    7.2292    0.4000    0.0000 P   0  0  3  0  0  0           0  0  0
    6.5167   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -0.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2250   -0.4250    0.0000 O   0  5  0  0  0  0           0  0  0
   10.7917    0.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2250    1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6542    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0667    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6208   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -0.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.3042    0.0000 Na  0  3  0  0  0  0           0  0  0
    4.3750    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3333    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5917    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7917   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5042   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -0.8667    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 10  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  3  2  0     0  0
 12  4  2  0     0  0
 13 18  2  0     0  0
 14 17  2  0     0  0
 15  3  1  0     0  0
 16 19  2  0     0  0
 17 21  1  0     0  0
 18 20  1  0     0  0
 19 26  1  0     0  0
 20 25  1  0     0  0
 21 24  1  0     0  0
 23 15  1  0     0  0
 24 13  1  0     0  0
 25 16  1  0     0  0
 26 23  1  0     0  0
 27  7  1  0     0  0
 28  7  1  0     0  0
 29  7  1  0     0  0
 30 14  1  0     0  0
 31 14  1  0     0  0
 32 16  1  0     0  0
 33 13  1  0     0  0
M  CHG  2   6  -1  22   1
M  END

><pIC50 value against TTDC00065>
5.58335949266172

><pIC50 value against TTDR00716>
5.58335949266172

$$$$

          11280715332D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    5.6125   -1.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4250   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5792   -3.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7625   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7375    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 17  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7 11  1  0     0  0
  8 14  1  0     0  0
  9  7  2  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14  5  2  0     0  0
 15  1  1  0     0  0
 16  4  1  0     0  0
 17 15  1  0     0  0
 18  2  2  0     0  0
 19 13  1  0     0  0
 20 16  1  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23  9  1  0     0  0
 24 13  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
 27 19  1  0     0  0
 28 20  1  0     0  0
 29 20  2  0     0  0
 30 22  2  0     0  0
 31 24  2  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 28  2  0     0  0
 35 29  1  0     0  0
 36 35  2  0     0  0
  9  3  1  0     0  0
 32 23  2  0     0  0
 19 26  2  0     0  0
 33 27  2  0     0  0
  8 12  2  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.95860731484178

><pIC50 value against TTDR00716>
5.95860731484178

$$$$

          11280715102D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    0.3542   -1.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7542   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2542   -3.4750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2375   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -0.5917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5875   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4250   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0375   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -0.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.1875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  6  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17 18  1  0     0  0
 18  4  1  0     0  0
 19  7  2  0     0  0
 20 28  1  0     0  0
 21 22  1  0     0  0
 22 10  2  0     0  0
 23 14  1  0     0  0
 24 21  1  0     0  0
 25  9  1  0     0  0
 26 12  2  0     0  0
 27 29  1  0     0  0
 28 30  2  0     0  0
 29 23  2  0     0  0
 30 23  1  0     0  0
 31 26  1  0     0  0
 13  8  1  0     0  0
  5 15  1  0     0  0
 31 25  2  0     0  0
 11 21  2  0     0  0
 20 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.49485002168009

><pIC50 value against TTDR00716>
7.49485002168009

$$$$

  SciTegic01161211232D

 30 29  0  0  0  0            999 V2000
   10.5375   -3.5292    0.0000 P   0  0
    9.1125   -3.5375    0.0000 P   0  0
    9.8250   -3.9417    0.0000 O   0  0
   11.2500   -3.9375    0.0000 O   0  0
   10.5292   -4.3542    0.0000 O   0  0
    9.1042   -4.3625    0.0000 O   0  0
   10.5292   -2.7042    0.0000 O   0  0
    9.1042   -2.7125    0.0000 O   0  0
    6.2625   -3.5417    0.0000 C   0  0
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   -2.2958   -3.5625    0.0000 C   0  0
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   -1.5833   -3.9750    0.0000 C   0  0
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    7.6875   -3.5375    0.0000 C   0  0
   -0.8708   -3.5625    0.0000 C   0  0
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   -3.0083   -3.9750    0.0000 C   0  0
   -2.2958   -2.7375    0.0000 C   0  0
    3.4042   -2.7250    0.0000 C   0  0
    0.5542   -2.7375    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  1  2  0
  8  2  2  0
  9 15  2  0
 10  9  1  0
 11  2  1  0
 12 18  2  0
 13 17  2  0
 14 16  2  0
 15 20  1  0
 16 21  1  0
 17 22  1  0
 18 23  1  0
 19 10  2  0
 20 11  1  0
 21 26  1  0
 22 25  1  0
 23 24  1  0
 24  9  1  0
 25 12  1  0
 26 13  1  0
 27 14  1  0
 28 14  1  0
 29 12  1  0
 30 13  1  0
M  END

><pIC50 value against TTDC00065>
6.14569395819892

><pIC50 value against TTDR00716>
6.14569395819892

$$$$

          11280715392D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -0.4875    0.5333    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0458    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -0.7542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3500   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0833   -1.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.3000    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.0250    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.7958    1.1500    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.0792   -1.0917    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  6  1  0     0  0
  5  1  1  0     0  0
  6 23  1  0     0  0
  1  7  1  0     0  0
  8 16  1  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15  7  1  0     0  0
 16 17  1  0     0  0
 17  7  1  0     0  0
 18  4  2  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21  9  2  0     0  0
 22 32  1  0     0  0
 23 33  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26  4  1  0     0  0
 27  3  2  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 12  2  0     0  0
 31 13  1  0     0  0
 32 31  1  0     0  0
 33 31  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
 36 26  1  0     0  0
  8 14  1  0     0  0
 24 25  1  0     0  0
 19 29  2  0     0  0
 28 27  1  0     0  0
  6 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.30102999566398

><pIC50 value against TTDR00716>
7.30102999566398

$$$$

          11280715502D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    5.7030   -3.2392    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8901   -4.0468    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6815   -4.2845    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3019   -2.6775    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2852   -3.7162    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0933   -2.9138    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6037   -2.2535    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0473   -4.0696    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4318   -2.2392    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9555   -2.8849    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7837   -3.6950    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.1889   -3.9901    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.1409   -2.9130    0.0000 Cl  0  0  0  0  0  0           0  0  0
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   10.9260   -6.5178    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6382   -6.1051    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3454   -6.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0602   -6.1111    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0624   -5.2860    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3447   -4.8730    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6343   -5.2862    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3638   -7.7715    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6516   -7.3611    0.0000 C   0  0  0  0  0  0           0  0  0
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  8 11  1  0     0  0
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 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
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  4  1  1  0     0  0
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 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
 36 37  1  0     0  0
  6  4  2  0     0  0
 37 38  1  0     0  0
  7  9  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.09691001300806

><pIC50 value against TTDR00716>
8.09691001300806

$$$$

          11280715132D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
    6.5292   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -1.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6667   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.6750    0.0000 C   0  0  1  0  0  0           0  0  0
    7.9542   -3.0875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8167   -2.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5292   -3.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417   -3.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
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    8.6667   -5.1500    0.0000 S   0  0  0  0  0  0           0  0  0
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    8.6667   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5542   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4 15  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
 12  6  2  0     0  0
 13  5  1  0     0  0
 14  5  1  0     0  0
 15 28  1  0     0  0
 16  7  1  0     0  0
 17  6  1  0     0  0
  8 18  1  6     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
  7 21  1  1     0  0
 22 18  1  0     0  0
 23  9  1  0     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 14  2  0     0  0
 27 14  1  0     0  0
 28 30  1  0     0  0
 29 20  1  0     0  0
 30 23  1  0     0  0
 31 25  2  0     0  0
 32 26  1  0     0  0
 33 27  2  0     0  0
 34 24  1  0     0  0
 35 31  1  0     0  0
 36 33  1  0     0  0
 36 32  2  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.73048705578208

><pIC50 value against TTDR00716>
5.73048705578208

$$$$

          11280715072D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    6.6417   -5.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1250   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -5.8667    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1625   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.2000   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5625   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.6875   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
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 11  7  1  0     0  0
 12  9  1  0     0  0
 13  5  1  0     0  0
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 16  2  2  0     0  0
 17  4  2  0     0  0
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 27 13  2  0     0  0
 28 14  2  0     0  0
 23 29  1  6     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 27  1  0     0  0
 33 32  2  0     0  0
  8 14  1  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.95860731484178

><pIC50 value against TTDR00716>
5.95860731484178

$$$$

          11280715082D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    4.6167   -1.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -2.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0167   -1.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7750   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -3.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1000   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7667   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -1.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8750   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 18  1  0     0  0
  6  4  1  0     0  0
  7 17  1  0     0  0
  8  9  1  0     0  0
  9 23  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  8  2  0     0  0
 15 16  3  0     0  0
 16 14  1  0     0  0
 17  5  2  0     0  0
 18 10  1  0     0  0
 19  3  1  0     0  0
 20 11  1  0     0  0
 21  6  1  0     0  0
 22  2  2  0     0  0
 23 21  2  0     0  0
 24  8  1  0     0  0
 25 24  2  0     0  0
 26  4  1  0     0  0
 27 14  1  0     0  0
 28 25  1  0     0  0
 29  6  2  0     0  0
 30 29  1  0     0  0
 31 30  2  0     0  0
 32 26  2  0     0  0
 33 26  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
 12 20  1  0     0  0
 36 35  2  0     0  0
 23 31  1  0     0  0
  7 13  2  0     0  0
 25 19  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8

><pIC50 value against TTDR00716>
8

$$$$

          11280715272D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
    5.6417   -7.0042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2917   -6.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0000   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -5.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.9417   -7.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3167   -8.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7167   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -3.6042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.7042   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -3.9167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3042   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -7.0042    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6 10  1  0     0  0
  7 11  2  0     0  0
  5  8  1  1     0  0
  9  3  1  0     0  0
  2 10  1  1     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13 17  2  0     0  0
 14 16  2  0     0  0
 15 19  2  0     0  0
 16  6  1  0     0  0
 17 21  1  0     0  0
 18  9  2  0     0  0
 19 25  1  0     0  0
 20  8  1  0     0  0
 21 20  1  0     0  0
 22 13  1  0     0  0
 23 18  1  0     0  0
 24 15  1  0     0  0
 25 21  2  0     0  0
 26 18  1  0     0  0
  5  4  1  0     0  0
 23 12  2  0     0  0
  7 14  1  0     0  0
 15 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.92081875395237

><pIC50 value against TTDR00716>
5.92081875395237

$$$$

          11280715102D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.2875   -4.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9167   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9167   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -6.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7167   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9750   -3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -6.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -8.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2167   -9.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -3.8917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9625   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -9.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -5.6167    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  2  1  0     0  0
  5 10  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8 19  1  0     0  0
  9  8  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 18  6  1  0     0  0
 19 20  1  0     0  0
 20  6  1  0     0  0
 21  9  2  0     0  0
 22 30  2  0     0  0
 23 14  2  0     0  0
 24 23  1  0     0  0
 25 16  1  0     0  0
 26 23  1  0     0  0
 27 10  1  0     0  0
 28 33  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 25  1  0     0  0
 32 25  2  0     0  0
 33 27  2  0     0  0
  4  5  1  0     0  0
 24 13  2  0     0  0
 15 28  2  0     0  0
  8 17  1  0     0  0
 22 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6

><pIC50 value against TTDR00716>
6

$$$$

          11280715222D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -2.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2917   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9500   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0292   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  5  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 14  1  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  9  2  0     0  0
 15  3  1  0     0  0
 16  8  2  0     0  0
 17 15  1  0     0  0
 18  5  1  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
  6  2  1  0     0  0
 20 24  2  0     0  0
 26 27  2  0     0  0
 10 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.88605664769316

><pIC50 value against TTDR00716>
5.88605664769316

$$$$

          11280715282D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2792   -3.6750    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 30  2  0     0  0
 22  4  1  0     0  0
 23 14  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 11  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
  5 13  1  0     0  0
 19 20  1  0     0  0
 15 24  2  0     0  0
 23 22  2  0     0  0
 21 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.22184874961636

><pIC50 value against TTDR00716>
7.22184874961636

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     1  0            999 V2000
    0.2542    0.0875    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3000    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -0.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6667   -1.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -2.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6792   -1.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1500    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    1.0750    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.0500    0.6625    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.8167   -2.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1042   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.1917    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
  1  5  1  6     0  0
  6 13  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14  5  1  0     0  0
 15 12  1  0     0  0
 16  9  1  0     0  0
 17  8  1  0     0  0
 18  7  2  0     0  0
 19 30  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22  3  2  0     0  0
 23 17  2  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 11  1  0     0  0
 29 31  1  0     0  0
 30 32  1  0     0  0
 31 28  1  0     0  0
 32 28  1  0     0  0
  6 15  1  0     0  0
 20 21  1  0     0  0
 16 24  2  0     0  0
 22 23  1  0     0  0
 29 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.10790539730952

><pIC50 value against TTDR00716>
7.10790539730952

$$$$

          11280715342D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.0167   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -4.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750   -3.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6917   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3417   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -6.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3792   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167    0.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8167    0.1208    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.9542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  2  2  0     0  0
 13  8  3  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 34  2  0     0  0
 24  7  2  0     0  0
 25 12  1  0     0  0
 26 17  2  0     0  0
 27 28  1  0     0  0
 28 14  2  0     0  0
 29 27  1  0     0  0
 30 26  1  0     0  0
 31 25  1  0     0  0
 32 25  2  0     0  0
 33 31  2  0     0  0
 34 32  1  0     0  0
 15  6  1  0     0  0
 22 21  1  0     0  0
 18 27  2  0     0  0
 26 24  1  0     0  0
 33 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.95860731484177

><pIC50 value against TTDR00716>
6.95860731484177

$$$$

          11280714522D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    7.2375   -1.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6250   -1.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -1.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375    3.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042    2.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 13  1  0     0  0
  5 16  1  0     0  0
  6 25  1  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  3  1  0     0  0
 10 26  1  0     0  0
 11 14  3  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  4  2  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19  3  1  0     0  0
 20  2  2  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 15  1  0     0  0
 26 28  2  0     0  0
 27 17  2  0     0  0
 28 22  1  0     0  0
 29 24  2  0     0  0
 30 27  1  0     0  0
 31  7  2  0     0  0
 32 29  1  0     0  0
 33 39  1  0     0  0
 34 31  1  0     0  0
 35 36  1  0     0  0
 36 23  2  0     0  0
 37 34  2  0     0  0
 38 35  2  0     0  0
 39 40  1  0     0  0
 40 32  1  0     0  0
 12  6  1  0     0  0
 37 27  1  0     0  0
  5  9  2  0     0  0
 10  8  2  0     0  0
 38 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.09691001300806

><pIC50 value against TTDR00716>
8.09691001300806

$$$$

          11280715202D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
   -1.2750   -2.4750    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7958   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2625   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0958   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.6250    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3000   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -5.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8167   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -6.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1875   -1.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3375   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -6.1167    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  8  2  0     0  0
  5  3  1  0     0  0
  6 20  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 19  1  0     0  0
 10  6  1  0     0  0
 11 15  1  0     0  0
 12 16  1  0     0  0
 13  7  1  0     0  0
 14  2  2  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17 12  2  0     0  0
 18  1  1  0     0  0
 19 13  1  0     0  0
 20  9  1  0     0  0
 21  5  2  0     0  0
 22  6  2  0     0  0
 23 11  2  0     0  0
 24 34  1  0     0  0
 25 17  1  0     0  0
 13 26  1  6     0  0
 27 11  1  0     0  0
 15 28  1  6     0  0
 29 18  1  0     0  0
 30 36  1  0     0  0
 31 12  1  0     0  0
 32 31  2  0     0  0
 33 42  1  0     0  0
 34 43  2  0     0  0
 35 17  1  0     0  0
 36 28  1  0     0  0
 37 32  1  0     0  0
 38 25  1  0     0  0
 39 26  1  0     0  0
 40 30  1  0     0  0
 41 26  1  0     0  0
 42 29  2  0     0  0
 43 29  1  0     0  0
 44 39  1  0     0  0
 45 35  2  0     0  0
 46 45  1  0     0  0
 14  4  1  0     0  0
 33 24  2  0     0  0
 25 37  2  0     0  0
 46 38  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.55284196865778

><pIC50 value against TTDR00716>
8.55284196865778

$$$$

          11280715292D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    6.3042   -4.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8667   -4.4000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -3.8000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3000   -5.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7792   -5.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2667   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -3.6125    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2667   -4.7042    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4375   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -3.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7417   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6250   -3.0375    0.0000 C   0  0  1  0  0  0           0  0  0
   10.1792   -3.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5792   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -4.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4250   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8292   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5 13  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 11  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13 14  1  0     0  0
 14  3  1  0     0  0
 15 16  1  0     0  0
 16  6  1  0     0  0
 17 12  1  0     0  0
 18 21  1  0     0  0
 19  8  2  0     0  0
 10 20  1  1     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
  1 24  1  1     0  0
  2 25  1  6     0  0
  5 26  1  1     0  0
 11 27  1  6     0  0
  7 28  1  0     0  0
  7 29  1  0     0  0
 30 18  1  0     0  0
 31 21  1  0     0  0
 32 18  1  0     0  0
 33 18  1  0     0  0
 20 34  1  6     0  0
  7  8  1  0     0  0
  4 15  1  0     0  0
  2  5  1  0     0  0
 17 10  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.09691001300806

><pIC50 value against TTDR00716>
5.09691001300806

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.8958   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  7  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  8  1  0     0  0
 18  5  1  0     0  0
 19  8  1  0     0  0
 20 26  2  0     0  0
 21 12  1  0     0  0
 22 23  1  0     0  0
 23  9  2  0     0  0
 24 22  1  0     0  0
 25  5  1  0     0  0
 26 18  1  0     0  0
 27 10  2  0     0  0
 28 32  2  0     0  0
 29 12  1  0     0  0
 30 18  2  0     0  0
 31 29  2  0     0  0
 32 30  1  0     0  0
  6 15  1  0     0  0
 28 20  1  0     0  0
 21 19  1  0     0  0
 31 27  1  0     0  0
 17 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.33724216831843

><pIC50 value against TTDR00716>
5.33724216831843

$$$$

          11280715152D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    4.0250   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -2.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6500   -3.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.9417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8167   -2.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -2.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6042   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5000   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -2.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3375   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -1.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4250   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  5  7  1  1     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 15  3  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14  2  1  0     0  0
 15 19  1  0     0  0
 16  3  1  0     0  0
 17  1  2  0     0  0
 18 14  1  0     0  0
 19 25  1  0     0  0
 20 16  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
 23  7  1  0     0  0
 24 22  1  0     0  0
 25 29  2  0     0  0
 26 28  1  0     0  0
 27 33  1  0     0  0
 28 20  2  0     0  0
 29 20  1  0     0  0
 30 23  1  0     0  0
 31 32  2  0     0  0
 32 18  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
  9 13  1  0     0  0
  6 10  2  0     0  0
 34 22  2  0     0  0
 19 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.1249387366083

><pIC50 value against TTDR00716>
8.1249387366083

$$$$

          11280715372D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    4.2125   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9250   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.7542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6417   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2125   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2125   -4.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0500   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0792   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667    0.3208    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  2  2  0     0  0
 11 14  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  8  1  0     0  0
 15  3  2  0     0  0
 16  4  2  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19 11  2  0     0  0
 20 27  2  0     0  0
 21 12  1  0     0  0
 22 10  1  0     0  0
 23 11  1  0     0  0
 14 24  1  1     0  0
 25 29  1  0     0  0
 26  9  2  0     0  0
 27 22  1  0     0  0
 28 38  2  0     0  0
 29 24  1  0     0  0
 30 18  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 21  1  0     0  0
 34 18  2  0     0  0
 35 25  1  0     0  0
 36 22  2  0     0  0
 37 26  1  0     0  0
 38 36  1  0     0  0
 39 37  2  0     0  0
 17 13  2  0     0  0
 39 34  1  0     0  0
 20 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.82390874094432

><pIC50 value against TTDR00716>
7.82390874094432

$$$$

          11280714492D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -3.4833    4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7625    3.6958    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.7708    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2375    3.7833    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.3833    5.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0708    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7958    4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708    4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    5.7625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7750    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458    4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500    4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333    3.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500    3.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6208    4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333    5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5000   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -1.2500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.4083    2.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  3  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11 14  3  0     0  0
 12  4  1  0     0  0
 13  2  1  0     0  0
 14 21  1  0     0  0
 15  7  2  0     0  0
 16  8  2  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 13  2  0     0  0
 20  2  1  0     0  0
 21 25  2  0     0  0
 22 26  2  0     0  0
 23 16  1  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28  5  1  0     0  0
 29  8  1  0     0  0
 30 23  1  0     0  0
 31 29  2  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
  6  9  2  0     0  0
 21 24  1  0     0  0
 15 22  1  0     0  0
 32 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.16115090926274

><pIC50 value against TTDR00716>
9.16115090926274

$$$$

          11280714552D 1   1.00000     0.00000     0

 33 33  0     1  0            999 V2000
    1.9667   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1750   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -8.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8292   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4000   -7.7292    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2542   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -7.7292    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5417   -8.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9667   -6.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1750   -8.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1125   -8.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4000   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -6.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6000   -8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -8.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9667   -8.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -6.4917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8042   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542  -10.2042    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8875   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667  -10.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
  8 15  1  1     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
  6 18  1  6     0  0
 19  9  1  0     0  0
 11 20  1  6     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 25  1  0     0  0
 10 24  1  1     0  0
 25 20  1  0     0  0
 26 23  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 29 22  2  0     0  0
 30 22  1  0     0  0
 31 30  2  0     0  0
 32 29  1  0     0  0
 33 31  1  0     0  0
 32 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.43179827593301

><pIC50 value against TTDR00716>
7.43179827593301

$$$$

          11280715102D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    0.3542   -1.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7542   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2542   -3.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5417   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5875   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1250   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4250   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -0.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.0833   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -2.0167    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 14  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17  5  2  0     0  0
 18  7  1  0     0  0
 19 27  1  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22  8  2  0     0  0
 23 11  1  0     0  0
 24 21  1  0     0  0
 25  9  2  0     0  0
 26 29  1  0     0  0
 27 30  2  0     0  0
 28 10  1  0     0  0
 29 23  2  0     0  0
 30 23  1  0     0  0
 31 28  2  0     0  0
 20 18  1  0     0  0
  4 12  1  0     0  0
 25 31  1  0     0  0
 16 21  2  0     0  0
 19 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.85387196432176

><pIC50 value against TTDR00716>
7.85387196432176

$$$$

          11280715242D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    7.9792   -8.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5750   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -8.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -9.2917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0917   -9.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125  -10.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -8.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.7792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000  -10.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -9.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4250   -9.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -9.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -8.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -9.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3042   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -9.9000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5625   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -9.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -8.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13 16  3  0     0  0
 14  5  2  0     0  0
 15  8  1  0     0  0
 16 19  1  0     0  0
 17  4  1  0     0  0
 18  2  2  0     0  0
 19 24  1  0     0  0
 20 15  2  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27  8  2  0     0  0
 28 27  1  0     0  0
 11 29  1  1     0  0
 30 28  2  0     0  0
 31 29  1  0     0  0
 32 31  1  0     0  0
 33 32  1  0     0  0
  9  3  1  0     0  0
 20 30  1  0     0  0
 12  7  2  0     0  0
 23 19  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.95860731484177

><pIC50 value against TTDR00716>
9.95860731484177

$$$$

          11280714492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -2.0333    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208    0.2833    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0875   -4.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4625   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  5  3  0     0  0
  4 14  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7 10  2  0     0  0
  8  1  1  0     0  0
  9  8  2  0     0  0
 10 12  1  0     0  0
 11 17  2  0     0  0
 12 13  1  0     0  0
 13  2  1  0     0  0
 14 18  1  0     0  0
 15 11  1  0     0  0
 16 20  2  0     0  0
 17 21  1  0     0  0
 18 12  2  0     0  0
 19  7  1  0     0  0
 20 22  1  0     0  0
 21 22  2  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 23  1  0     0  0
 25 15  2  0     0  0
 26 15  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  2  9  1  0     0  0
  4  7  1  0     0  0
 16 11  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.06550154875643

><pIC50 value against TTDR00716>
7.06550154875643

$$$$

          11280714492D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    2.9750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0917   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9792   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -8.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  5  3  0     0  0
  4 13  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7 10  2  0     0  0
  8  1  1  0     0  0
  9  8  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  2  1  0     0  0
 13 14  1  0     0  0
 14 11  2  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17 15  1  0     0  0
 18 21  1  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 17  1  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 25 24  1  0     0  0
  2  9  1  0     0  0
  4  7  1  0     0  0
 23 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.42021640338319

><pIC50 value against TTDR00716>
6.35654732351381

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    1.0667   -7.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7917   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8625  -13.6292    0.0000 N   0  3  0  0  0  0           0  0  0
    1.9042   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -9.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0667  -10.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -8.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8917  -14.4542    0.0000 O   0  5  0  0  0  0           0  0  0
    2.6750   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917  -11.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -9.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -9.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625  -11.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -8.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667  -13.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292  -13.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -8.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125  -11.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125  -12.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417  -12.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -8.8417    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 26  1  0     0  0
  6  2  2  0     0  0
  7 17  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14  9  2  0     0  0
 15  8  1  0     0  0
 16  6  1  0     0  0
 17 24  1  0     0  0
 18 23  1  0     0  0
 19 10  2  0     0  0
 20  8  2  0     0  0
 21 10  1  0     0  0
 22 14  1  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25  4  1  0     0  0
 26 32  2  0     0  0
 27 31  1  0     0  0
 28  9  1  0     0  0
 29 15  1  0     0  0
 30 19  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33 22  1  0     0  0
 34 30  1  0     0  0
 35 28  1  0     0  0
  7 18  1  0     0  0
 21 16  1  0     0  0
 30 25  2  0     0  0
 13 22  2  0     0  0
  5 27  2  0     0  0
M  CHG  2   5   1  12  -1
M  END

><pIC50 value against TTDC00065>
7.46852108295774

><pIC50 value against TTDR00716>
7.46852108295774

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
   -0.4125   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -1.0375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2125   -1.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6875   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -1.0375    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3792   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6500   -0.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1667   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9375   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -0.7167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6500   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  5  7  1  1     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11 15  3  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14  2  1  0     0  0
 15 19  1  0     0  0
 16  3  1  0     0  0
 17  1  2  0     0  0
 18 14  1  0     0  0
 19 26  2  0     0  0
 20 16  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24  7  1  0     0  0
 25 27  2  0     0  0
 26 28  1  0     0  0
 27 20  1  0     0  0
 28 20  2  0     0  0
 29 33  1  0     0  0
 30 24  1  0     0  0
 31 32  2  0     0  0
 32 18  1  0     0  0
 33 30  1  0     0  0
 34 31  1  0     0  0
 35 29  1  0     0  0
 36 29  2  0     0  0
 37 36  1  0     0  0
 38 35  2  0     0  0
 39 37  2  0     0  0
 13  9  1  0     0  0
 10  6  2  0     0  0
 22 34  2  0     0  0
 39 38  1  0     0  0
 25 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.60205999132796

><pIC50 value against TTDR00716>
8.60205999132796

$$$$

          11280715272D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
    0.4042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -2.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7000   -2.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.4042   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7250   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500   -3.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7250   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1250   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -0.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3500   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2458   -0.2792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2458   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5 14  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8 12  1  0     0  0
  9 13  2  0     0  0
  6 10  1  1     0  0
 11  7  1  0     0  0
  3 12  1  1     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17  1  1  0     0  0
 18 19  2  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21 17  1  0     0  0
 22  4  1  0     0  0
 23 24  1  0     0  0
 24 17  2  0     0  0
  3  2  1  0     0  0
 23 22  2  0     0  0
 16 11  1  0     0  0
  9 18  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.88605664769316

><pIC50 value against TTDR00716>
5.88605664769316

$$$$

          11280715162D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    2.3542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0667   -0.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6042   -0.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8375    0.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4542    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0667   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0500    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3125   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9 15  1  0     0  0
 10 19  2  0     0  0
 11 22  1  0     0  0
 12 16  3  0     0  0
 13  5  1  0     0  0
 14  1  2  0     0  0
 15  8  2  0     0  0
 16 11  1  0     0  0
 17  9  1  0     0  0
 18  2  2  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21  8  1  0     0  0
 22 21  2  0     0  0
 23  4  1  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26  4  1  0     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  6  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 20  2  0     0  0
 33 24  1  0     0  0
 34 25  1  0     0  0
 35 34  1  0     0  0
  7 13  2  0     0  0
 11  9  2  0     0  0
 30 10  1  0     0  0
 35 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.92081875395237

><pIC50 value against TTDR00716>
8.92081875395237

$$$$

          11280715272D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
    0.4792   -1.6917    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1292   -1.3167    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.1625   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -0.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1542    0.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4292    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1542   -3.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5542   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5625    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.6708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4583   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -1.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  2  1  0     0  0
  6 11  1  0     0  0
  7  6  1  0     0  0
  8 13  1  0     0  0
  9 14  2  0     0  0
  5 10  1  1     0  0
 11 20  1  0     0  0
 12  3  1  0     0  0
  2 13  1  1     0  0
 14  8  1  0     0  0
 15 17  1  0     0  0
 16  4  1  0     0  0
 17 11  2  0     0  0
 18 19  2  0     0  0
 19  8  1  0     0  0
 20 10  1  0     0  0
 21 12  2  0     0  0
 22  7  1  0     0  0
 23 21  1  0     0  0
 24 21  1  0     0  0
  5  4  1  0     0  0
 23 16  2  0     0  0
  9 18  1  0     0  0
 15  7  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.69897000433602

><pIC50 value against TTDR00716>
5.69897000433602

$$$$

          11280715092D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    5.7750   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -8.8875    0.0000 N   0  3  0  0  0  0           0  0  0
    6.4167   -6.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -3.8292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.9917   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -5.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0875   -9.3542    0.0000 O   0  5  0  0  0  0           0  0  0
    4.8000   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -7.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000   -3.4875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9375   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 23  2  0     0  0
  5 17  1  0     0  0
  6  2  2  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  6  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 10  1  0     0  0
 16  7  1  0     0  0
 17 21  1  0     0  0
 18 20  1  0     0  0
 19  7  2  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 28  2  0     0  0
 23 29  1  0     0  0
 24 26  1  0     0  0
 25 16  1  0     0  0
 26 12  2  0     0  0
 27 24  1  0     0  0
 28 25  1  0     0  0
 29 25  2  0     0  0
 30 10  1  0     0  0
 31 13  2  0     0  0
 32 31  1  0     0  0
  5 18  1  0     0  0
 15  8  1  0     0  0
 32 30  2  0     0  0
 11 24  2  0     0  0
  4 22  1  0     0  0
M  CHG  2   4   1  14  -1
M  END

><pIC50 value against TTDC00065>
6.2839966563652

><pIC50 value against TTDR00716>
6.2839966563652

$$$$

          11280715142D 1   1.00000     0.00000     0

 28 28  0     1  0            999 V2000
    7.5500   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -1.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8375   -1.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5500   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917   -0.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8375   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8375    0.2083    0.0000 S   0  0  0  0  0  0           0  0  0
    6.2500    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6917   -3.5042    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5500   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  5  8  1  1     0  0
  9  3  1  0     0  0
  4 10  1  6     0  0
 11 18  1  0     0  0
 12 11  1  0     0  0
 13 17  1  0     0  0
 14  8  1  0     0  0
 15 21  1  0     0  0
 16 19  1  0     0  0
 11 17  1  1     0  0
 18 15  1  0     0  0
 19 10  1  0     0  0
 20  5  1  0     0  0
 21 25  1  0     0  0
 22 16  1  0     0  0
 23 14  2  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.09691001300806

><pIC50 value against TTDR00716>
7.09691001300806

$$$$

          11280715022D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -1.6833   -1.2042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.4708    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6833   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8625   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958    0.5208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6375   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0208   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    2.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3708    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125    1.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8875   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 17  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7 10  1  0     0  0
  8 12  3  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 22  1  0     0  0
 13  1  1  0     0  0
 14 18  1  0     0  0
 15  3  2  0     0  0
 16 20  1  0     0  0
 17 21  1  0     0  0
 18 11  1  0     0  0
 19 14  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 25  2  0     0  0
 23 13  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 23  1  0     0  0
 27 23  2  0     0  0
 28 19  1  0     0  0
 29 14  2  0     0  0
 30 19  2  0     0  0
 31 28  1  0     0  0
 32 31  1  0     0  0
 33 29  1  0     0  0
 34 33  2  0     0  0
  5  9  1  0     0  0
 24 22  1  0     0  0
  4 16  1  0     0  0
 34 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.49485002168009

><pIC50 value against TTDR00716>
8.79588001734407

$$$$

          11280715392D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7875   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    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  6  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12 10  1  0     0  0
 13 14  3  0     0  0
 14 17  1  0     0  0
 15  4  2  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18  9  1  0     0  0
 19  5  2  0     0  0
 20 16  1  0     0  0
 21  7  2  0     0  0
 22  8  2  0     0  0
 23 16  2  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 25  2  0     0  0
  7  8  1  0     0  0
 23 28  1  0     0  0
 26 27  2  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.06343599486473

><pIC50 value against TTDR00716>
5.06343599486473

$$$$

          11280715352D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    6.7042   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -0.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1375    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8167    0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4250   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -5.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0042    1.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6250    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2792    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    1.2375    0.0000 F   0  0  0  0  0  0           0  0  0
    9.5375    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -2.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7875   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -1.6375    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 13  1  0     0  0
  6 17  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11 16  3  0     0  0
 12 15  3  0     0  0
 13  1  2  0     0  0
 14  3  2  0     0  0
 15 22  1  0     0  0
 16 23  1  0     0  0
 17 21  1  0     0  0
 18  6  2  0     0  0
 19  7  2  0     0  0
 20  9  2  0     0  0
 21  8  1  0     0  0
 22 26  2  0     0  0
 23 28  2  0     0  0
 24 17  2  0     0  0
 25  7  1  0     0  0
 26 14  1  0     0  0
 27 20  1  0     0  0
 28 24  1  0     0  0
 29 27  1  0     0  0
 30  4  1  0     0  0
 31  9  1  0     0  0
 32 31  2  0     0  0
 33 32  1  0     0  0
  5 10  2  0     0  0
 19 22  1  0     0  0
 18 23  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.48148606012211

><pIC50 value against TTDR00716>
8.48148606012211

$$$$

          11280714452D 1   1.00000     0.00000     0

 43 45  0     1  0            999 V2000
    3.8625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250   -1.1292    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1625    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5375   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -3.1292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6250    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0375   -3.9542    0.0000 O   0  5  0  0  0  0           0  0  0
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    5.1625   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875   -1.6792    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6500   -1.6667    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.3208   -1.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7042   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -4.3792    0.0000 S   0  0  0  0  0  0           0  0  0
    6.9792   -4.7417    0.0000 Li  0  3  0  0  0  0           0  0  0
    1.2042    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0500    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 16  1  0     0  0
 10 14  1  0     0  0
 11 15  2  0     0  0
 12  4  1  0     0  0
 13 32  1  0     0  0
 14  7  1  0     0  0
 15 12  1  0     0  0
 16 13  2  0     0  0
 17  3  2  0     0  0
 18  1  2  0     0  0
 19  2  2  0     0  0
 20 10  1  0     0  0
 21 10  2  0     0  0
 22  8  1  0     0  0
 23  5  1  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26 18  1  0     0  0
 27 26  2  0     0  0
 14 28  1  6     0  0
 29 37  1  0     0  0
 30 38  1  0     0  0
 32 29  1  0     0  0
 33  8  2  0     0  0
 34 36  2  0     0  0
 35 12  2  0     0  0
 36 35  1  0     0  0
 37 26  1  0     0  0
 38 28  1  0     0  0
 39 22  1  0     0  0
 40 22  2  0     0  0
 41 30  1  0     0  0
 42 33  1  0     0  0
 43 42  2  0     0  0
 17 27  1  0     0  0
 43 40  1  0     0  0
  4  9  2  0     0  0
 34 11  1  0     0  0
M  CHG  2  20  -1  31   1
M  END

><pIC50 value against TTDC00065>
8.05551732784983

><pIC50 value against TTDR00716>
8.05551732784983

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
   -0.5217    0.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    1.6359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -0.9115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4746   -0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6449   -0.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -1.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197   -1.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651    2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    3.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426   -0.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864   -2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085    1.6359    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6557   -1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -2.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -2.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972   -2.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -3.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END

><pIC50 value against TTDC00065>
8.69897000433602

><pIC50 value against TTDR00716>
8.69897000433602

$$$$

          11280715392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7875   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  9  1  0     0  0
 11 10  1  0     0  0
 12 10  1  0     0  0
 13 14  3  0     0  0
 14 17  1  0     0  0
 15  4  2  0     0  0
 16  8  1  0     0  0
 17 18  1  0     0  0
 18  9  1  0     0  0
 19  6  2  0     0  0
 20  8  2  0     0  0
 21  7  2  0     0  0
 22 16  1  0     0  0
 23 16  2  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 25  2  0     0  0
  6  7  1  0     0  0
 23 27  1  0     0  0
 24 26  2  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.14752000636314

><pIC50 value against TTDR00716>
6.14752000636314

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    6.2625   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -5.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0875   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4917   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -7.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7875   -4.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3750   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -6.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5000   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3 12  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6  9  1  0     0  0
  7  5  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  2  1  0     0  0
 14  2  1  0     0  0
 15  6  2  0     0  0
 16 18  1  0     0  0
 17 16  1  0     0  0
 18 19  1  0     0  0
 19 11  2  0     0  0
 20  6  1  0     0  0
 21  4  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 18 13  2  0     0  0
 22  9  2  0     0  0
 28 27  2  0     0  0
 10  3  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.63827216398241

><pIC50 value against TTDR00716>
5.63827216398241

$$$$

          11280715402D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -0.9583    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4458    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6750   -1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5750   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.5000    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0000   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -1.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6625    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250    1.5333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3792   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 16  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10 21  1  0     0  0
 11  2  1  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  3  1  0     0  0
 16 17  1  0     0  0
 17  3  1  0     0  0
 18 15  1  0     0  0
 19  7  1  0     0  0
 20  5  2  0     0  0
 21 22  1  0     0  0
 22 14  1  0     0  0
 23 24  1  0     0  0
 24 11  2  0     0  0
 25 23  1  0     0  0
 26 28  1  0     0  0
 27 10  1  0     0  0
 28 31  1  0     0  0
 29 13  2  0     0  0
 30 12  1  0     0  0
 31 22  1  0     0  0
 32 29  1  0     0  0
  9  8  2  0     0  0
  4 18  1  0     0  0
 32 30  2  0     0  0
 19 23  2  0     0  0
 26 10  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.77989191195995

><pIC50 value against TTDR00716>
5.77989191195995

$$$$

  SciTegic01161211252D

 25 26  0  0  0  0            999 V2000
    9.1542   -3.5042    0.0000 P   0  0
    7.6292   -3.5125    0.0000 P   0  0
    8.3917   -3.9542    0.0000 O   0  0
   10.0042   -3.7292    0.0000 O   0  0
    9.1500   -4.3917    0.0000 O   0  0
    7.6250   -4.3917    0.0000 O   0  0
    9.1500   -2.6250    0.0000 O   0  0
    7.6250   -2.6292    0.0000 O   0  0
    0.7417   -3.9792    0.0000 C   0  0
    1.5000   -3.5292    0.0000 C   0  0
    4.5667   -3.5167    0.0000 C   0  0
    6.8625   -3.9500    0.0000 O   0  0
    5.3292   -3.9542    0.0000 C   0  0
    0.7500   -4.8542    0.0000 C   0  0
    1.5125   -5.2917    0.0000 C   0  0
    2.2750   -3.9667    0.0000 C   0  0
    3.8042   -3.9625    0.0000 C   0  0
    6.0917   -3.5042    0.0000 C   0  0
    2.2750   -4.8542    0.0000 C   0  0
    3.0375   -3.5250    0.0000 C   0  0
   -0.0208   -3.5417    0.0000 C   0  0
    4.5625   -2.6292    0.0000 C   0  0
    0.0000   -5.3000    0.0000 C   0  0
   -0.7750   -3.9917    0.0000 C   0  0
   -0.7625   -4.8750    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  1  2  0
  8  2  2  0
  9 10  2  0
 10 16  1  0
 11 13  2  0
 12  2  1  0
 13 18  1  0
 14 15  2  0
 15 19  1  0
 16 20  1  0
 17 11  1  0
 18 12  1  0
 19 16  2  0
 20 17  1  0
 21  9  1  0
 22 11  1  0
 23 14  1  0
 24 21  2  0
 25 23  2  0
  9 14  1  0
 25 24  1  0
M  END

><pIC50 value against TTDC00065>
5.26760624017703

><pIC50 value against TTDR00716>
5.26760624017703

$$$$

          11280715162D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    3.1292   -7.8292    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8500   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -7.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6542   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -7.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542   -7.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1292   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -4.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -4.0542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7542   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -9.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6 17  1  0     0  0
  7  4  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20  1  1  0     0  0
 21 22  1  0     0  0
 22 10  2  0     0  0
 23 21  1  0     0  0
 24 11  1  0     0  0
 25 12  2  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
 16  6  1  0     0  0
 18 19  1  0     0  0
 27 24  2  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.2839966563652

><pIC50 value against TTDR00716>
5.2839966563652

$$$$

          11280715392D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    7.2625   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2292   -0.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042   -1.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2292   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13  4  2  0     0  0
 14 13  1  0     0  0
 15  2  1  0     0  0
 16  5  2  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19  9  2  0     0  0
 20 11  2  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 17  1  0     0  0
 24 17  1  0     0  0
 25 19  1  0     0  0
 26 25  2  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
 11  3  1  0     0  0
 20 26  1  0     0  0
 28 29  2  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.61083391563547

><pIC50 value against TTDR00716>
6.61083391563547

$$$$

          11280715252D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -2.1375    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875    0.8208    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.0333    2.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4208    0.7458    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4458    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6958   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2250    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 14  3  0     0  0
  9 13  3  0     0  0
 10  1  2  0     0  0
 11 16  2  0     0  0
 12  5  3  0     0  0
 13 19  1  0     0  0
 14 23  1  0     0  0
 15  4  1  0     0  0
 16 17  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19 24  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 25  1  0     0  0
 24 22  2  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27  2  1  0     0  0
 28 12  1  0     0  0
 29 30  1  0     0  0
 30 28  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
  7  3  2  0     0  0
 23 26  2  0     0  0
 18 19  2  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.85387196432176

><pIC50 value against TTDR00716>
8.85387196432176

$$$$

          11280715402D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6167   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.7458    2.5000    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.5917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 17  1  0     0  0
  8  3  2  0     0  0
  9  6  2  0     0  0
 10  1  1  0     0  0
 11 24  1  0     0  0
 12  6  1  0     0  0
 13  1  2  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  9  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23  5  2  0     0  0
 24 22  1  0     0  0
 25 19  2  0     0  0
 26 27  1  0     0  0
 27 12  2  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 30 32  1  0     0  0
 31 11  1  0     0  0
 32 33  1  0     0  0
 33 22  1  0     0  0
  7 16  1  0     0  0
 30 11  1  0     0  0
 20 21  1  0     0  0
 18 26  2  0     0  0
 25 23  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.52287874528034

><pIC50 value against TTDR00716>
6.52287874528034

$$$$

          11280715272D 1   1.00000     0.00000     0

 28 32  0     1  0            999 V2000
    3.7917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -3.5167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6542   -1.2542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3625   -3.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -2.3917    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7000   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -4.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7875   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -5.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4167   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -2.3250    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.2250   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -3.5125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1917   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8 13  1  1     0  0
  9  1  1  0     0  0
 10  9  2  0     0  0
 11  1  1  0     0  0
 12 16  1  0     0  0
 13 11  1  0     0  0
 14 17  2  0     0  0
 15  6  1  0     0  0
  5 16  1  1     0  0
 17 12  1  0     0  0
 18  7  1  0     0  0
 19 20  2  0     0  0
 20 12  1  0     0  0
 21  2  1  0     0  0
 22 23  1  0     0  0
 23 18  2  0     0  0
 24 22  1  0     0  0
 25  9  1  0     0  0
 26 10  1  0     0  0
 27 25  2  0     0  0
 28 27  1  0     0  0
 10  4  1  0     0  0
 28 26  2  0     0  0
  3  6  1  0     0  0
 15 22  2  0     0  0
 14 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.69897000433602

><pIC50 value against TTDR00716>
5.69897000433602

$$$$

          11280715222D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    9.7875   -0.7500    0.0000 S   0  0  3  0  0  0           0  0  0
    9.1875   -0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -0.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7792   -0.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7792   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2375   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3875   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  2  1  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10 20  1  0     0  0
 11  3  1  0     0  0
 12 18  3  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  9  1  0     0  0
 16  1  1  0     0  0
 17 15  2  0     0  0
 18 23  1  0     0  0
 19  7  1  0     0  0
 20  9  2  0     0  0
 21  5  1  0     0  0
  4 22  1  6     0  0
 23 21  2  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 16  2  0     0  0
 27 16  1  0     0  0
 28 25  2  0     0  0
 29 25  1  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 29  2  0     0  0
 34 33  1  0     0  0
 35 30  1  0     0  0
 31 35  2  0     0  0
  7  3  1  0     0  0
 24 19  2  0     0  0
 32 34  2  0     0  0
 10 17  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.75202673363819

><pIC50 value against TTDR00716>
8.75202673363819

$$$$

          11280715232D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    6.3250   -3.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6125   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -3.8500    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2167   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7375   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -3.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4250   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6792   -4.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0167   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -2.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6167   -4.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4792   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1042   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7792   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -3.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4417   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3375   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4500   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  3  4  1  1     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9 20  1  0     0  0
 10 14  1  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13 16  1  0     0  0
 14  6  1  0     0  0
 15 13  2  0     0  0
 16 31  1  0     0  0
  8 17  1  1     0  0
 18  2  2  0     0  0
 19 26  1  0     0  0
 20 16  2  0     0  0
 21  4  2  0     0  0
 22 10  2  0     0  0
 23 19  2  0     0  0
 14 24  1  1     0  0
 25  8  1  0     0  0
 26 24  1  0     0  0
 27 19  1  0     0  0
 28 10  1  0     0  0
 29 12  1  0     0  0
 30 11  1  0     0  0
 31 36  1  0     0  0
 32 17  1  0     0  0
 33 17  1  0     0  0
 34 17  1  0     0  0
 35 25  1  0     0  0
 36 35  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 12  7  1  0     0  0
 29 38  2  0     0  0
 15  9  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.69897000433602

><pIC50 value against TTDR00716>
7.69897000433602

$$$$

          11280714492D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    5.7375   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7417   -1.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0250   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0500   -5.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -4.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  2  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  7  3  0     0  0
  6 10  3  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  1  2  0     0  0
 12 13  2  0     0  0
 13  3  1  0     0  0
 14 11  1  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17  4  2  0     0  0
 18 19  1  0     0  0
 19 15  2  0     0  0
 20 14  2  0     0  0
 21 22  2  0     0  0
 22 15  1  0     0  0
 23 21  1  0     0  0
 20 17  1  0     0  0
 23 18  2  0     0  0
 12  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.88605664769316

><pIC50 value against TTDR00716>
6.88605664769316

$$$$

          11280714592D 1   1.00000     0.00000     0

 38 43  0     1  0            999 V2000
   -1.1375   -2.1417    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1375   -1.5417    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6583   -1.2292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.6583   -2.4417    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2125   -1.8417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1833   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6708   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8625   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1083   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -0.9417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  2  1  0     0  0
  1 11  1  1     0  0
 12 13  1  0     0  0
  4 13  1  6     0  0
 14  9  1  0     0  0
 15 14  1  0     0  0
 16  3  1  0     0  0
 17  9  2  0     0  0
 18 11  2  0     0  0
 19 15  2  0     0  0
 20 11  1  0     0  0
 21  6  2  0     0  0
 22  8  2  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 15  1  0     0  0
 26 16  2  0     0  0
 27 16  1  0     0  0
 28 19  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 31 32  2  0     0  0
 32 22  1  0     0  0
 33 25  2  0     0  0
 34 27  2  0     0  0
 35 26  1  0     0  0
 36 33  1  0     0  0
 37 34  1  0     0  0
  2 38  1  1     0  0
 10  5  1  0     0  0
  3 12  1  6     0  0
  3  6  1  0     0  0
 31 21  1  0     0  0
 35 37  2  0     0  0
 36 28  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.3767507096021

><pIC50 value against TTDR00716>
6.3767507096021

$$$$

          11280715312D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    6.0417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -1.8625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9375   -2.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0125   -4.4792    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1625   -4.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1167   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -4.1042    0.0000 O   0  5  0  0  0  0           0  0  0
    7.6417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -2.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8042   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792    0.2625    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.0167   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2417   -0.6167    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.5792   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6 27  2  0     0  0
  7 18  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 22  1  0     0  0
  4 15  1  1     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18 25  1  0     0  0
 19 24  1  0     0  0
 20 10  2  0     0  0
 21  8  2  0     0  0
 22 11  2  0     0  0
 23  5  1  0     0  0
 24 15  1  0     0  0
 25 15  1  0     0  0
 26 33  2  0     0  0
 27 34  1  0     0  0
 28  9  1  0     0  0
 29 20  1  0     0  0
 30 16  1  0     0  0
 31 14  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
  9 14  2  0     0  0
 10 17  1  0     0  0
  7 19  1  0     0  0
 29 23  2  0     0  0
  6 26  1  0     0  0
M  CHG  2   6   1  13  -1
M  END

><pIC50 value against TTDC00065>
7.20760831050175

><pIC50 value against TTDR00716>
7.20760831050175

$$$$

          11280715282D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2792   -3.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 30  2  0     0  0
 22  4  1  0     0  0
 23 14  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 11  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
  5 13  1  0     0  0
 19 20  1  0     0  0
 15 24  2  0     0  0
 23 22  2  0     0  0
 21 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.18708664335714

><pIC50 value against TTDR00716>
6.18708664335714

$$$$

          11280715492D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   13.9235  -27.3880    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9223  -28.2173    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6367  -28.6370    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3534  -28.2234    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3548  -27.3911    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6388  -26.9795    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6428  -23.6730    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6416  -24.4992    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3533  -24.9115    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3514  -23.2609    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0684  -23.6690    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0695  -24.4950    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7842  -24.9053    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4983  -24.4908    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4933  -23.6616    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7780  -23.2551    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7305  -26.0644    0.0000 N   0  0  3  0  0  0           0  0  0
   12.4887  -25.7331    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4065  -24.9093    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5970  -24.7341    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1772  -25.4494    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2050  -26.1486    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9242  -25.7404    0.0000 N   0  0  3  0  0  0           0  0  0
   14.6404  -26.1558    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9282  -24.9122    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2129  -24.4924    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5564  -26.8694    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7721  -27.1210    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1639  -26.5648    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3803  -26.8158    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2055  -27.6216    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8205  -28.1758    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6017  -27.9218    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4203  -27.8782    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6363  -28.1309    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0680  -26.9791    0.0000 F   0  0  0  0  0  0           0  0  0
   14.6335  -29.4607    0.0000 F   0  0  0  0  0  0           0  0  0
   10.3577  -25.5324    0.0000 C   0  0  0  0  0  0           0  0  0
  9 12  2  0     0  0
  4  5  1  0     0  0
 11 10  2  0     0  0
 17 18  1  0     0  0
 19 20  1  0     0  0
 21 17  1  0     0  0
 10  7  1  0     0  0
 18 22  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
 25  8  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 17 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  2  0     0  0
  3  4  2  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  7  8  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 11  1  0     0  0
 20 21  2  0     0  0
 34 35  3  0     0  0
 31 34  1  0     0  0
 24  6  1  0     0  0
  5 36  1  0     0  0
  8  9  1  0     0  0
  3 37  1  0     0  0
 18 19  2  0     0  0
 21 38  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.04575749056067

><pIC50 value against TTDR00716>
9.04575749056067

$$$$

          11280714552D 1   1.00000     0.00000     0

 34 34  0     1  0            999 V2000
    0.8167   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -5.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3250   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -6.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1042   -6.0000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6792   -5.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2500   -5.5875    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.0375   -5.5875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1042   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -6.0000    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8167   -4.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3250   -6.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625   -6.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2500   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -4.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7500   -6.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1042   -6.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8167   -6.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -4.3500    0.0000 S   0  0  0  0  0  0           0  0  0
    2.6542   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -8.0625    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.0375   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -8.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
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  3  2  1  0     0  0
  4  8  1  0     0  0
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 10 11  1  0     0  0
 11  7  1  0     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
  8 15  1  1     0  0
 16 10  2  0     0  0
 17  9  1  0     0  0
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 19 10  1  0     0  0
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 21 24  1  0     0  0
 22 15  1  0     0  0
 23 25  1  0     0  0
  9 24  1  1     0  0
 25 20  1  0     0  0
 26 23  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 29 19  1  0     0  0
 30 22  2  0     0  0
 31 22  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.46852108295775

><pIC50 value against TTDR00716>
5.46852108295775

$$$$

          11280714502D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -1.0833   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.9375    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4500   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -0.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1917   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    0.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1875    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1625    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -6.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0875    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -1.3125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    2.7750    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  9  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  3  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12 15  3  0     0  0
 13  1  2  0     0  0
 14 17  3  0     0  0
 15 16  1  0     0  0
 16 20  2  0     0  0
 17 23  1  0     0  0
 18  6  2  0     0  0
 19 10  1  0     0  0
 20 18  1  0     0  0
 21  7  1  0     0  0
 22  2  1  0     0  0
 23 26  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  5  1  0     0  0
 29 10  2  0     0  0
 30 19  1  0     0  0
 31 19  2  0     0  0
 32 29  1  0     0  0
 33 32  2  0     0  0
  8 11  2  0     0  0
 16  4  1  0     0  0
 27 23  2  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.07572071393812

><pIC50 value against TTDR00716>
9.07572071393812

$$$$

          11280715512D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   11.1890   -9.8269    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4932   -8.5911    0.0000 C   0  0  3  0  0  0           0  0  0
   13.6875   -8.4135    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2695   -9.1250    0.0000 N   0  0  3  0  0  0           0  0  0
   13.8171   -9.7423    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5732   -9.4123    0.0000 N   0  0  3  0  0  0           0  0  0
   15.2998   -8.7643    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4774   -7.7665    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4451   -6.1197    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7360   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7545   -7.3728    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1677   -6.5197    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1818   -7.3422    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9000   -7.7393    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6044   -7.3152    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5863   -6.4897    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8676   -6.0963    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4392   -9.1223    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3575   -7.6573    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6395  -10.5482    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0217   -9.8401    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8685  -10.5938    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0605  -10.7821    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9957  -11.6237    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7559  -11.9321    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2963  -11.3014    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2846   -9.8302    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0022   -9.4229    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7115   -9.8452    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4287   -9.4386    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4352   -8.6126    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7188   -8.1949    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0046   -8.6039    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1387   -9.8548    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8492  -10.2725    0.0000 N   0  0  0  0  0  0           0  0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  4 18  1  0     0  0
 12  9  2  0     0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  8 13  2  0     0  0
 16 17  2  0     0  0
 34 35  3  0     0  0
 30 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
10.0457574905607

><pIC50 value against TTDR00716>
10.0457574905607

$$$$

          11280715002D 1   1.00000     0.00000     0

 34 39  0     1  0            999 V2000
    6.7667    0.3708    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5917    0.4000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8417   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8625   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792    0.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3167   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    0.7375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8875   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9167   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    1.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4292   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    1.1208    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 18  1  0     0  0
  6  4  1  0     0  0
  7 17  1  0     0  0
  8  9  1  0     0  0
  9 21  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  8  1  0     0  0
 15 16  3  0     0  0
 16 14  1  0     0  0
 17  5  2  0     0  0
 18 10  1  0     0  0
 19  3  1  0     0  0
 20 11  1  0     0  0
 21 22  2  0     0  0
 22  6  1  0     0  0
 23  6  2  0     0  0
 24  2  2  0     0  0
 25  8  2  0     0  0
 26 25  1  0     0  0
 27 14  2  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
 30 26  2  0     0  0
 31  4  1  0     0  0
 32 31  1  0     0  0
 33 32  1  0     0  0
  4 34  1  1     0  0
 20 12  1  0     0  0
 33 23  1  0     0  0
 29 21  1  0     0  0
 13  7  2  0     0  0
 26 19  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.74472749489669

><pIC50 value against TTDR00716>
9.74472749489669

$$$$

          11280715342D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    4.8667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7667   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167   -3.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -3.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.4625    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.5625   -0.3042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.2542   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 16  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  2  2  0     0  0
 14  4  1  0     0  0
 15 20  1  0     0  0
 16 21  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 28  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22 11  1  0     0  0
 23 10  1  0     0  0
 24  6  2  0     0  0
 25 17  2  0     0  0
 26 29  1  0     0  0
 27 13  1  0     0  0
 28 27  1  0     0  0
 29 14  2  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 19  2  0     0  0
 33 28  2  0     0  0
 34 35  2  0     0  0
 35 33  1  0     0  0
 15  7  1  0     0  0
 23 22  1  0     0  0
 26 18  2  0     0  0
 25 24  1  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.53760200210104

><pIC50 value against TTDR00716>
7.53760200210104

$$$$

          11280715242D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -2.6083    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583    0.6208    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5000    1.9458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8875    0.5458    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2625   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9083    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1625   -4.8125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6958    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5250   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8 13  3  0     0  0
  9 12  3  0     0  0
 10  1  2  0     0  0
 11 16  2  0     0  0
 12 20  1  0     0  0
 13 25  1  0     0  0
 14  5  2  0     0  0
 15  4  1  0     0  0
 16 17  1  0     0  0
 17  6  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 26  1  0     0  0
 21 14  1  0     0  0
 22 15  1  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 27  2  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29  2  1  0     0  0
 30 18  1  0     0  0
 31 21  1  0     0  0
 32 33  1  0     0  0
 33 31  2  0     0  0
  7  3  2  0     0  0
 28 25  1  0     0  0
 19 20  2  0     0  0
 32 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.79588001734407

><pIC50 value against TTDR00716>
8.79588001734407

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    7.0542   -2.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.5667   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4667   -4.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6042   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4792   -3.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -1.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.6167   -4.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9042   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 13  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  6  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12  3  1  0     0  0
 13 14  1  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16  7  1  0     0  0
 17  5  2  0     0  0
 18 26  1  0     0  0
 19  7  1  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22  8  2  0     0  0
 23 21  1  0     0  0
 24 11  1  0     0  0
 25 29  1  0     0  0
 26 30  1  0     0  0
 27  9  2  0     0  0
 28 10  1  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 31 28  2  0     0  0
 20 19  1  0     0  0
  4 15  1  0     0  0
 27 31  1  0     0  0
 16 21  2  0     0  0
 25 18  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.90308998699194

><pIC50 value against TTDR00716>
5.90308998699194

$$$$

          11280715332D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    3.3042  -11.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917  -11.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8792  -12.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5542  -10.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1167  -11.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417  -11.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292  -11.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500  -13.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208  -15.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7000  -14.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667  -13.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667  -12.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667  -12.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125  -14.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542  -12.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667  -10.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750  -10.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625  -10.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833  -11.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -9.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500  -11.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -9.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583  -10.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458  -11.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667  -11.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -9.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -8.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167  -10.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  5  2  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9 15  1  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12 10  2  0     0  0
 13  1  2  0     0  0
 14  2  1  0     0  0
 15  8  2  0     0  0
 16 14  1  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20  6  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 25 19  2  0     0  0
 26 25  1  0     0  0
 27 22  2  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 21  1  0     0  0
 31 27  1  0     0  0
 32 29  1  0     0  0
  6  3  1  0     0  0
 28 32  2  0     0  0
 30 31  2  0     0  0
 20 26  2  0     0  0
  9 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.92081875395237

><pIC50 value against TTDR00716>
5.92081875395237

$$$$

          11280715272D 1   1.00000     0.00000     0

 43 44  0     0  0            999 V2000
   10.5292   -1.8667    0.0000 S   0  0  3  0  0  0           0  0  0
   11.2000   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7167   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7250   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5292   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5000   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750   -1.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2417   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2375   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7625   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2417   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -1.9000    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  4  2  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 10  1  0     0  0
  9  3  2  0     0  0
 10 12  1  0     0  0
 11 17  1  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15  5  1  0     0  0
 16 11  2  0     0  0
 17 22  1  0     0  0
 18 20  2  0     0  0
 19 25  1  0     0  0
 20 32  1  0     0  0
 21 19  2  0     0  0
 22 13  1  0     0  0
 23  4  1  0     0  0
 24  3  1  0     0  0
 25 18  1  0     0  0
 26 23  2  0     0  0
 27 24  2  0     0  0
 28  5  1  0     0  0
 29 11  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 36  1  0     0  0
 33 21  1  0     0  0
 34 15  1  0     0  0
 35 29  1  0     0  0
 36 40  1  0     0  0
 37 33  1  0     0  0
 38 39  1  0     0  0
 39 37  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
 42 35  1  0     0  0
 43 38  1  0     0  0
 30 12  2  0     0  0
 31 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.42021640338319

><pIC50 value against TTDR00716>
5.42021640338319

$$$$

          11280714582D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    6.6292   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -5.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -4.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -4.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7917   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -3.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7042   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -4.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0250   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1917   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7625   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    6.7250   -2.4250    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4667   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6 12  1  0     0  0
  7 10  1  0     0  0
  8  2  1  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
 12 18  1  0     0  0
 13  1  2  0     0  0
 14  9  1  0     0  0
 15  2  2  0     0  0
 16  7  2  0     0  0
  8 17  1  1     0  0
 18 11  2  0     0  0
 19  7  1  0     0  0
 10 20  1  1     0  0
 21 23  1  0     0  0
 22 27  1  0     0  0
 23  8  1  0     0  0
 24  3  2  0     0  0
 25 26  2  0     0  0
 26 24  1  0     0  0
 27 20  1  0     0  0
 28 22  1  0     0  0
 25  9  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.22184874961636

><pIC50 value against TTDR00716>
7.22184874961636

$$$$

          11280714582D 1   1.00000     0.00000     0

 32 32  0     1  0            999 V2000
    5.7542   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6125   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.1625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.4667   -3.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -3.5750    0.0000 C   0  0  1  0  0  0           0  0  0
   10.0417   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -3.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7625   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3292   -3.1625    0.0000 C   0  0  1  0  0  0           0  0  0
   10.0417   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1875   -3.5750    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9000   -4.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9000   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1875   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -2.3292    0.0000 S   0  0  0  0  0  0           0  0  0
    9.3292   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -1.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1875   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 11  1  0     0  0
  8 16  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  8  1  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
  6 14  1  1     0  0
  4 15  1  1     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 13 18  1  6     0  0
 19 22  1  0     0  0
 11 20  1  1     0  0
 21 24  1  0     0  0
 22  6  1  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 26 15  1  0     0  0
 27 15  1  0     0  0
 28 23  1  0     0  0
 29 23  2  0     0  0
 30 29  1  0     0  0
 31 28  2  0     0  0
 32 30  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.65364702554936

><pIC50 value against TTDR00716>
5.65364702554936

$$$$

          11280715442D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -2.0583    0.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3458    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458    1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    2.7333    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8625   -1.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1208   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3708   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    1.0458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6208    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2958   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  2  0     0  0
  4 18  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 12  3  0     0  0
  8 13  3  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 11  2  2  0     0  0
 12 23  1  0     0  0
 13 25  1  0     0  0
 14 22  2  0     0  0
 15  1  1  0     0  0
 16  9  1  0     0  0
 17 14  1  0     0  0
 18 34  1  0     0  0
 19  4  2  0     0  0
 20 16  1  0     0  0
 21  5  2  0     0  0
 22 21  1  0     0  0
 23 29  2  0     0  0
 24 18  2  0     0  0
 25 31  1  0     0  0
 26 15  1  0     0  0
 27 28  1  0     0  0
 28  2  1  0     0  0
 29 24  1  0     0  0
 30 32  1  0     0  0
 31 33  2  0     0  0
 32 26  2  0     0  0
 33 26  1  0     0  0
 34 27  1  0     0  0
 11  3  1  0     0  0
 30 25  2  0     0  0
 19 23  1  0     0  0
  9 14  1  0     0  0
 17 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
10

><pIC50 value against TTDR00716>
10

$$$$

          11280715082D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -0.7583    0.4708    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2583    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -0.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7250    0.7208    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4000   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.4125    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3583    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7833   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2667    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7958   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625    1.3958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6583   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5 12  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  7  2  0     0  0
  9 19  1  0     0  0
 10 11  1  0     0  0
 11 22  1  0     0  0
 12  4  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16 10  2  0     0  0
 17 18  3  0     0  0
 18 16  1  0     0  0
 19  5  2  0     0  0
 20  3  1  0     0  0
 21  2  2  0     0  0
 22 23  2  0     0  0
 23  8  1  0     0  0
 24 10  1  0     0  0
 25 24  2  0     0  0
 26  8  1  0     0  0
 27 16  1  0     0  0
 28 26  1  0     0  0
 29 28  2  0     0  0
 30 25  1  0     0  0
 31  4  1  0     0  0
 32  7  1  0     0  0
 33 32  2  0     0  0
 34 33  1  0     0  0
  6 14  1  0     0  0
 26 34  2  0     0  0
 29 22  1  0     0  0
  9 15  2  0     0  0
 25 20  1  0     0  0
 30 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.30980391997149

><pIC50 value against TTDR00716>
8.30980391997149

$$$$

          11280714502D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
    2.2167   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9750   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3542   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -2.1917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0458   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -3.5000    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7125   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5583   -2.8417    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1042   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1833   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  2  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
  7 14  1  1     0  0
 13 15  1  1     0  0
 16 21  1  0     0  0
 17  4  1  0     0  0
 18  6  1  0     0  0
 19 17  2  0     0  0
 20 23  1  0     0  0
 21 13  1  0     0  0
 22 19  1  0     0  0
 23 14  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 18  2  0     0  0
 27 26  1  0     0  0
  7  3  1  0     0  0
 12 22  2  0     0  0
 27 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.52287874528034

><pIC50 value against TTDR00716>
8.52287874528034

$$$$

  SciTegic12011116202D

 29 28  0  0  1  0            999 V2000
    4.4167   -5.1625    0.0000 C   0  0
    4.9292   -4.8625    0.0000 N   0  0
    3.3792   -5.1625    0.0000 N   0  0
    3.9000   -4.8625    0.0000 C   0  0  1  0  0  0
    5.9667   -4.8542    0.0000 C   0  0
    5.4500   -5.1542    0.0000 C   0  0  2  0  0  0
    1.8292   -4.8750    0.0000 N   0  0
    4.4167   -5.7625    0.0000 O   0  0
    2.8667   -4.8667    0.0000 C   0  0
    5.9625   -4.2542    0.0000 O   0  0
    2.3500   -5.1667    0.0000 C   0  0  2  0  0  0
    1.3167   -5.1750    0.0000 C   0  0
    0.7917   -4.8750    0.0000 C   0  0  1  0  0  0
    6.4792   -5.1500    0.0000 O   0  0
    3.8917   -4.2542    0.0000 C   0  0  2  0  0  0
    5.4500   -5.7542    0.0000 C   0  0
    0.2792   -5.1750    0.0000 N   0  0
    0.2667   -3.9750    0.0000 S   0  0
    2.3500   -5.7667    0.0000 C   0  0  1  0  0  0
    5.9667   -6.6500    0.0000 S   0  0
    0.7917   -4.2750    0.0000 C   0  0
    5.9667   -6.0500    0.0000 C   0  0
    6.4917   -6.9500    0.0000 C   0  0
    3.5917   -3.7417    0.0000 C   0  0
    2.8667   -6.0625    0.0000 C   0  0
    4.4125   -3.9625    0.0000 C   0  0
    1.8292   -6.0667    0.0000 C   0  0
    2.8667   -6.6625    0.0000 C   0  0
    3.8792   -3.2167    0.0000 C   0  0
  2  1  1  0
  3  4  1  0
  4  1  1  0
  5  6  1  0
  6  2  1  0
  7 11  1  0
  8  1  2  0
  9  3  1  0
 10  5  2  0
 11  9  1  0
 12  7  1  0
 13 12  1  0
 14  5  1  0
  4 15  1  1
  6 16  1  6
 17 13  1  0
 18 21  1  0
 11 19  1  6
 20 22  1  0
 13 21  1  1
 22 16  1  0
 23 20  1  0
 24 15  1  0
 25 19  1  0
 15 26  1  6
 19 27  1  1
 28 25  1  0
 29 24  1  0
M  END

><pIC50 value against TTDC00065>
7.52287874528034

><pIC50 value against TTDR00716>
7.52287874528034

$$$$

          11280715502D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
   -2.6900   -6.0076    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5030   -6.8143    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7124   -7.0518    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0917   -5.4465    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1093   -6.4840    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3012   -5.6826    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7912   -5.0229    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3482   -6.8372    0.0000 C   0  0  3  0  0  0           0  0  0
    0.0360   -5.0086    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5591   -5.6537    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -6.4630    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0055   -7.0161    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7913   -6.7577    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9621   -5.9424    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3420   -5.3946    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3482   -7.6601    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0518   -8.0769    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0453   -8.8979    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3220   -9.2996    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3865   -8.8760    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3744   -8.0555    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3220  -10.1225    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3934  -10.5371    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.7422   -5.6817    0.0000 Cl  0  0  0  0  0  0           0  0  0
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    1.0965  -10.1084    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8161   -8.8729    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5275   -9.2828    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2390   -8.8705    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9455   -9.2857    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6595   -8.8765    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6617   -8.0523    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9448   -7.6397    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2352   -8.0526    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0350  -10.5335    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7473  -10.1214    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.3424   -9.4053    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1653  -10.8308    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4645   -9.7087    0.0000 C   0  0  0  0  0  0           0  0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 22 36  1  0     0  0
 19 20  1  0     0  0
 36 37  1  0     0  0
 20 21  1  0     0  0
 37 38  1  0     0  0
  4  1  1  0     0  0
 37 39  1  0     0  0
 19 22  1  0     0  0
 37 40  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.82390874094432

><pIC50 value against TTDR00716>
7.82390874094432

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.9792   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5667   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -0.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2125   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.1292    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  6  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11  8  1  0     0  0
 12  5  2  0     0  0
 13 19  1  0     0  0
 14 10  1  0     0  0
 15  6  2  0     0  0
 16  7  2  0     0  0
 17 11  1  0     0  0
 18 22  1  0     0  0
 19 23  2  0     0  0
 20  9  1  0     0  0
 21  9  2  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 17  1  0     0  0
 25 17  1  0     0  0
 26 15  1  0     0  0
 27 26  2  0     0  0
 28 21  1  0     0  0
 29 20  2  0     0  0
 30 28  2  0     0  0
  7  3  1  0     0  0
 16 27  1  0     0  0
 30 29  1  0     0  0
 18 13  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.4089353929735

><pIC50 value against TTDR00716>
5.4089353929735

$$$$

          11280715512D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -4.5018  -25.1028    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1955  -23.8688    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0007  -23.6888    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4207  -24.3988    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8752  -25.0179    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1181  -24.6903    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3894  -24.0445    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2087  -23.0443    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2358  -21.3976    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9462  -21.8255    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9302  -22.6482    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5145  -21.7998    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5030  -22.6222    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2139  -23.0216    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9197  -22.5998    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9041  -21.7743    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1867  -21.3786    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4080  -25.1102    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3108  -24.7054    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3195  -23.8804    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2510  -24.3935    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3282  -22.9316    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0553  -25.8230    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6708  -25.1099    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8627  -25.8479    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3480  -26.5870    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8945  -27.3021    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7548  -26.9949    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.7253  -26.1050    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0208  -25.1254    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7396  -24.7206    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4496  -25.1405    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4457  -26.6070    0.0000 C   0  0  0  0  0  0           0  0  0
  8 13  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  6 18  1  0     0  0
 12  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
  4 21  1  0     0  0
  5  6  1  0     0  0
  3 22  2  0     0  0
 10 11  2  0     0  0
  5 23  2  0     0  0
 11  8  1  0     0  0
 21 24  1  0     0  0
 24  1  1  0     0  0
  6  2  1  0     0  0
  1 25  1  0     0  0
  2  3  1  0     0  0
 12 13  1  0     0  0
  2  7  1  0     0  0
 13 14  1  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 25  2  0     0  0
 25 26  1  0     0  0
 19 30  1  0     0  0
 14 15  2  0     0  0
 30 31  1  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 26 33  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.55284196865778

><pIC50 value against TTDR00716>
8.55284196865778

$$$$

          11280715072D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    6.6500   -4.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -5.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1667   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -7.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6500   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6125   -4.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.7042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6917   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -7.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -8.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -7.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -4.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0500   -5.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7250   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -4.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -8.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -6.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 20  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  3  9  1  1     0  0
 10  8  1  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 12  1  0     0  0
 15  2  2  0     0  0
 13 16  1  1     0  0
 17  5  2  0     0  0
 18  5  2  0     0  0
 19  4  2  0     0  0
 20 16  1  0     0  0
 21 11  2  0     0  0
 22 10  1  0     0  0
  8 23  1  1     0  0
 24 22  1  0     0  0
 25 11  1  0     0  0
 26 24  1  0     0  0
 27  5  1  0     0  0
 28 31  1  0     0  0
 29 12  2  0     0  0
 30 14  2  0     0  0
 24 31  1  6     0  0
 32 23  1  0     0  0
 33 23  1  0     0  0
 34 29  1  0     0  0
 35 34  2  0     0  0
  9 14  1  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.03621217265444

><pIC50 value against TTDR00716>
9.03621217265444

$$$$

          11280715202D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    8.8167   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5292   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9542   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3875   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9542   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1042   -5.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8167   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6750   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2417   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -7.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2500   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  5  2  0     0  0
 16  8  2  0     0  0
 17 23  1  0     0  0
 18 11  1  0     0  0
  7 19  1  6     0  0
 20  5  1  0     0  0
  9 21  1  6     0  0
 22 29  1  0     0  0
 23  8  1  0     0  0
 24  6  1  0     0  0
 25 27  1  0     0  0
 26 24  2  0     0  0
 27 17  1  0     0  0
 28 11  1  0     0  0
 29 21  1  0     0  0
 30 26  1  0     0  0
 31 18  1  0     0  0
 32 19  1  0     0  0
 33 22  1  0     0  0
 34 19  1  0     0  0
 35 25  2  0     0  0
 36 25  1  0     0  0
 37 32  1  0     0  0
 38 28  2  0     0  0
 39 38  1  0     0  0
 40 35  1  0     0  0
 41 36  2  0     0  0
 42 41  1  0     0  0
 18 30  2  0     0  0
 39 31  2  0     0  0
 42 40  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.72124639904717

><pIC50 value against TTDR00716>
6.72124639904717

$$$$

          11280715332D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.8167   -8.3250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0292   -8.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6000   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -8.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -9.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6125   -8.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042  -11.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542  -12.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -9.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -9.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -7.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042  -11.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9500  -10.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917  -12.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -9.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917  -11.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -9.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -9.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0042   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750  -10.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -8.1625    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 18  1  0     0  0
  6  9  1  0     0  0
  7  6  2  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10 16  1  0     0  0
 11 19  1  0     0  0
 12  2  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 10  1  0     0  0
 16  5  1  0     0  0
 17 15  2  0     0  0
 18 12  1  0     0  0
 19 10  2  0     0  0
 20  8  2  0     0  0
 21  8  1  0     0  0
 22  4  1  0     0  0
 23  3  1  0     0  0
 24  6  1  0     0  0
 25  7  1  0     0  0
 26 21  1  0     0  0
 27 28  1  0     0  0
 28 23  2  0     0  0
 29 24  2  0     0  0
 30 29  1  0     0  0
 22 27  2  0     0  0
  7  5  1  0     0  0
 25 30  2  0     0  0
 11 17  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.14266750356873

><pIC50 value against TTDR00716>
6.14266750356873

$$$$

          11280715122D 1   1.00000     0.00000     0

 41 46  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6792   -7.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -7.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -6.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -7.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  3  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 30  1  0     0  0
  9 25  1  0     0  0
 10 13  1  0     0  0
 11  9  1  0     0  0
 12 17  2  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15  3  1  0     0  0
 16 14  2  0     0  0
 17 10  1  0     0  0
 18  6  2  0     0  0
  1 19  1  1     0  0
 20  7  1  0     0  0
 21 20  2  0     0  0
 22 11  1  0     0  0
 23  7  1  0     0  0
 24 33  1  0     0  0
 25 34  1  0     0  0
 26 15  2  0     0  0
 27  4  2  0     0  0
 28 11  2  0     0  0
 29 39  1  0     0  0
 30 40  1  0     0  0
 31 15  1  0     0  0
 32  5  1  0     0  0
 33 19  1  0     0  0
 34 19  1  0     0  0
 35  6  1  0     0  0
 36 26  1  0     0  0
 37 22  1  0     0  0
 38 21  1  0     0  0
 39 37  1  0     0  0
 40 37  1  0     0  0
 41 36  1  0     0  0
  9 24  1  0     0  0
 31 23  1  0     0  0
 36 32  2  0     0  0
 21 18  1  0     0  0
  8 29  1  0     0  0
 16 12  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.74472749489669

><pIC50 value against TTDR00716>
8.74472749489669

$$$$

          11280714492D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    5.7667   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -0.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -3.6375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8875   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  6  3  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 11  2  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 13  1  0     0  0
 16  4  2  0     0  0
 17 14  1  0     0  0
 18 13  2  0     0  0
 19 17  1  0     0  0
 20 21  2  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
 18 16  1  0     0  0
 17 22  2  0     0  0
 10  2  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.27572413039921

><pIC50 value against TTDR00716>
7.27572413039921

$$$$

          11280714452D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    5.6417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4667   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -4.2250    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7542    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -5.0542    0.0000 O   0  5  0  0  0  0           0  0  0
    0.1542   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458   -2.2250    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8792   -5.4792    0.0000 S   0  0  0  0  0  0           0  0  0
   10.0792   -5.4292    0.0000 Li  0  3  0  0  0  0           0  0  0
    2.9917    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8 13  1  0     0  0
  9 12  1  0     0  0
 10 29  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13 10  2  0     0  0
 14  3  2  0     0  0
 15  1  2  0     0  0
 16  2  2  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19  9  2  0     0  0
 20  7  1  0     0  0
 21 15  1  0     0  0
 22 18  2  0     0  0
 23 21  2  0     0  0
 12 24  1  6     0  0
 25 33  1  0     0  0
 26 22  1  0     0  0
 27 34  1  0     0  0
 29 25  1  0     0  0
 30  7  2  0     0  0
 31 11  2  0     0  0
 32 31  1  0     0  0
 33 21  1  0     0  0
 34 24  1  0     0  0
 35 20  1  0     0  0
 36 20  2  0     0  0
 37 32  2  0     0  0
 38 27  1  0     0  0
 39 30  1  0     0  0
 40 39  2  0     0  0
 14 23  1  0     0  0
 36 40  1  0     0  0
  4  8  2  0     0  0
 37 22  1  0     0  0
M  CHG  2  17  -1  28   1
M  END

><pIC50 value against TTDC00065>
8.11918640771921

><pIC50 value against TTDR00716>
8.11918640771921

$$$$

          11280715372D 1   1.00000     0.00000     0

 47 52  0     1  0            999 V2000
   -0.8958    0.0708    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0250   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    1.4083    0.0000 C   0  0  2  0  0  0           0  0  0
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   -1.0958    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.0167    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    1.8083    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.4375    1.9083    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.0583   -0.2292    0.0000 H   0  0  0  0  0  0           0  0  0
  2 21  1  0     0  0
  3  5  1  0     0  0
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  7  2  1  0     0  0
  8  4  1  0     0  0
  9 14  1  0     0  0
 10 19  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  1  1  0     0  0
 14  6  1  0     0  0
 15 31  2  0     0  0
 16 13  1  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19  8  2  0     0  0
 20 10  2  0     0  0
 21 30  2  0     0  0
 22  3  2  0     0  0
 23  4  2  0     0  0
 24  7  1  0     0  0
 25  9  2  0     0  0
 26 38  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29 17  1  0     0  0
 30 20  1  0     0  0
 31 30  1  0     0  0
 32  9  1  0     0  0
 14 33  1  1     0  0
 34 39  1  0     0  0
 35 19  1  0     0  0
 36  8  1  0     0  0
 37  7  2  0     0  0
 38 36  2  0     0  0
 39 33  1  0     0  0
 40 24  1  0     0  0
 41 24  2  0     0  0
 42 34  1  0     0  0
 43 37  1  0     0  0
 44 43  2  0     0  0
 17 45  1  6     0  0
 16 46  1  1     0  0
 18 47  1  6     0  0
 28 17  1  0     0  0
 27 18  1  0     0  0
 29 18  1  0     0  0
 35 26  2  0     0  0
  2  5  2  0     0  0
 41 44  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.92081875395237

><pIC50 value against TTDR00716>
9.92081875395237

$$$$

          11280715392D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   -1.7833   -0.3417    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -0.9292    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3708   -2.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2250   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.6292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3333   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5208    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6375    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1833    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3500   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3125   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  6     0  0
  4 15  1  0     0  0
  5  4  1  0     0  0
  6 21  1  0     0  0
  7  1  1  0     0  0
  8  2  2  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15 16  1  0     0  0
 16  3  1  0     0  0
 17 14  1  0     0  0
 18  8  1  0     0  0
 19  5  2  0     0  0
 20 28  1  0     0  0
 21 29  1  0     0  0
 22  8  1  0     0  0
 23  9  2  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
 26 10  2  0     0  0
 27 13  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 25  1  0     0  0
 31  9  1  0     0  0
 32 11  2  0     0  0
 33 12  1  0     0  0
 34 33  2  0     0  0
 24 22  1  0     0  0
  4 17  1  0     0  0
 32 34  1  0     0  0
 18 25  2  0     0  0
  6 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.79588001734407

><pIC50 value against TTDR00716>
5.79588001734407

$$$$

          11280715352D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -0.3208   -0.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2667    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6250   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167    0.6083    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -5.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2125    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6542   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125    1.3208    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 23  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 11  2  0     0  0
  6 14  1  0     0  0
  7 21  2  0     0  0
  8  7  1  0     0  0
  9 22  2  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 26  2  0     0  0
 13 15  3  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16  3  2  0     0  0
 17  6  1  0     0  0
 18  1  1  0     0  0
 19  8  1  0     0  0
 20 29  2  0     0  0
 21 25  1  0     0  0
 22 19  1  0     0  0
 23 27  1  0     0  0
 24  4  2  0     0  0
 25 18  1  0     0  0
 26 33  1  0     0  0
 27  6  1  0     0  0
 28 20  1  0     0  0
 29 31  1  0     0  0
 30 32  1  0     0  0
 31 19  2  0     0  0
 32 28  1  0     0  0
 33 25  2  0     0  0
 34 30  1  0     0  0
 35 30  1  0     0  0
 36 30  1  0     0  0
  5 16  1  0     0  0
  7 12  1  0     0  0
  2  4  1  0     0  0
  9 10  1  0     0  0
  9 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.67778070526608

><pIC50 value against TTDR00716>
7.72124639904717

$$$$

          11280715492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   14.5357  -17.6613    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5345  -18.4907    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2490  -18.9104    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9658  -18.4967    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9671  -17.6642    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2511  -17.2526    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2568  -13.9502    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2555  -14.7765    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9674  -15.1888    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9654  -13.5381    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6823  -13.9463    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6834  -14.7724    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3981  -15.1827    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1124  -14.7681    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1074  -13.9388    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3920  -13.5322    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3443  -16.3417    0.0000 N   0  0  3  0  0  0           0  0  0
   13.1025  -16.0105    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0204  -15.1865    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2108  -15.0113    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7909  -15.7266    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8188  -16.4260    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5381  -16.0177    0.0000 N   0  0  3  0  0  0           0  0  0
   15.2544  -16.4331    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5421  -15.1896    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8268  -14.7696    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1701  -17.1468    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3857  -17.3985    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7776  -16.8421    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9939  -17.0932    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8191  -17.8990    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4341  -18.4533    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2154  -18.1993    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0339  -18.1556    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2499  -18.4083    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2458  -19.7341    0.0000 F   0  0  0  0  0  0           0  0  0
   16.6804  -17.2524    0.0000 F   0  0  0  0  0  0           0  0  0
 18 19  2  0     0  0
  9 12  2  0     0  0
  4  5  1  0     0  0
 11 10  2  0     0  0
 17 18  1  0     0  0
 19 20  1  0     0  0
 21 17  1  0     0  0
 10  7  1  0     0  0
 18 22  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
 25  8  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 17 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  2  0     0  0
  3  4  2  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  7  8  2  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 16 11  1  0     0  0
 20 21  2  0     0  0
 34 35  3  0     0  0
 31 34  1  0     0  0
 24  6  1  0     0  0
  3 36  1  0     0  0
  8  9  1  0     0  0
  5 37  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.45593195564972

><pIC50 value against TTDR00716>
8.45593195564972

$$$$

          11280715512D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   -4.5736  -27.6524    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2697  -26.4168    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0754  -26.2393    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4932  -26.9507    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9458  -27.5680    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1896  -27.2379    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4631  -26.5899    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2854  -25.5922    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3179  -23.9457    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0267  -24.3759    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0082  -25.1985    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5952  -24.3455    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5811  -25.1679    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1370  -25.5651    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8414  -25.1410    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8233  -24.3156    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1047  -23.9221    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3235  -26.9479    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4053  -25.4831    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1233  -28.3737    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7410  -27.6657    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8940  -28.4194    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.7021  -28.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7668  -29.4492    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0066  -29.7576    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4664  -29.1269    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4783  -27.6557    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2392  -27.2486    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9485  -27.6707    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6655  -27.2642    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6722  -26.4384    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9558  -26.0207    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2416  -26.4295    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3899  -26.0298    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1026  -26.4471    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8203  -26.0386    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5307  -25.6206    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2332  -26.7519    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4089  -25.3243    0.0000 O   0  0  0  0  0  0           0  0  0
  3 19  2  0     0  0
  4  5  1  0     0  0
  5 20  2  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 21  1  1  0     0  0
  5  6  1  0     0  0
  1 22  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
  6  2  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 12 13  1  0     0  0
  6 27  1  0     0  0
  2  7  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
  2  8  1  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
  8 13  2  0     0  0
 31 34  1  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
 17 12  1  0     0  0
 35 36  1  0     0  0
  3  4  1  0     0  0
 36 37  1  0     0  0
  4 18  1  0     0  0
 36 38  2  0     0  0
 12  9  2  0     0  0
 36 39  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.45593195564972

><pIC50 value against TTDR00716>
9.45593195564972

$$$$

          11280715282D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2792   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14  9  1  0     0  0
 15  8  2  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 30  2  0     0  0
 22  4  1  0     0  0
 23 25  1  0     0  0
 24 15  1  0     0  0
 25 10  2  0     0  0
 26 11  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33 28  1  0     0  0
  5 13  1  0     0  0
 19 20  1  0     0  0
 14 23  2  0     0  0
 24 22  2  0     0  0
 21 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.30980391997149

><pIC50 value against TTDR00716>
6.30980391997149

$$$$

          11280715002D 1   1.00000     0.00000     0

 18 19  0     1  0            999 V2000
    3.3917   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -4.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    0.5042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5583   -3.8625    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1625   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.6042    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
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 11  2  0     0  0
  7  8  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10 13  1  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
  7 13  1  1     0  0
 14  3  1  0     0  0
 15  3  2  0     0  0
 16 14  2  0     0  0
 17 15  1  0     0  0
 18 17  2  0     0  0
 12  6  1  0     0  0
 18 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.97061622231479

><pIC50 value against TTDR00716>
5.97061622231479

$$$$

  SciTegic06181209252D

 40 46  0  0  0  0            999 V2000
    7.1204   -2.2018    0.0000 O   0  0
    2.7242    2.7477    0.0000 O   0  0
    2.7242    1.4128    0.0000 O   0  0
    6.0114    0.3133    0.0000 N   0  0
    8.0765   -1.1399    0.0000 N   0  0
    6.3667    2.4928    0.0000 N   0  0
    7.6724    2.2152    0.0000 N   0  0
    9.6458   -0.6300    0.0000 N   0  0
    5.8718   -1.0143    0.0000 C   0  0
    6.6788   -0.8428    0.0000 C   0  0
    5.5363   -1.7680    0.0000 C   0  0
    4.7158   -1.8542    0.0000 C   0  0
    5.4593   -0.2998    0.0000 C   0  0
    7.2919   -1.3948    0.0000 C   0  0
    6.7651   -0.0223    0.0000 C   0  0
    4.3803   -2.6079    0.0000 C   0  0
    5.8399    1.1203    0.0000 C   0  0
    6.4529    1.6723    0.0000 C   0  0
    6.0212   -2.4354    0.0000 C   0  0
    4.2309   -1.1868    0.0000 C   0  0
    4.8652   -3.2753    0.0000 C   0  0
    5.6857   -3.1891    0.0000 C   0  0
    3.5598   -2.6941    0.0000 C   0  0
    4.9378    2.4928    0.0000 C   0  0
    5.6522    2.9053    0.0000 C   0  0
    7.2599    1.5008    0.0000 C   0  0
    3.5088    2.4928    0.0000 C   0  0
    8.2481   -0.3329    0.0000 C   0  0
    8.6896   -1.6919    0.0000 C   0  0
    3.5088    1.6678    0.0000 C   0  0
    7.1204    2.8283    0.0000 C   0  0
    4.2233    2.9053    0.0000 C   0  0
    3.4104   -1.2730    0.0000 C   0  0
    3.0749   -2.0267    0.0000 C   0  0
    4.9378    1.6678    0.0000 C   0  0
    4.2233    1.2553    0.0000 C   0  0
    9.0327   -0.0779    0.0000 C   0  0
    9.4743   -1.4369    0.0000 C   0  0
    2.2393    2.0803    0.0000 C   0  0
   10.4304   -0.3750    0.0000 C   0  0
  1 14  2  0
  2 27  1  0
  2 39  1  0
  3 30  1  0
  3 39  1  0
  4 13  1  0
  4 15  1  0
  4 17  1  0
  5 14  1  0
  5 28  1  0
  5 29  1  0
  6 18  1  0
  6 25  1  0
  6 31  1  0
  7 26  1  0
  7 31  2  0
  8 37  1  0
  8 38  1  0
  8 40  1  0
  9 10  1  0
  9 11  1  0
  9 13  2  0
 10 14  1  0
 10 15  2  0
 11 12  1  0
 11 19  2  0
 12 16  2  0
 12 20  1  0
 16 21  1  0
 16 23  1  0
 17 18  1  0
 18 26  2  0
 19 22  1  0
 20 33  2  0
 21 22  2  0
 23 34  2  0
 24 25  1  0
 24 32  1  0
 24 35  2  0
 27 30  1  0
 27 32  2  0
 28 37  1  0
 29 38  1  0
 30 36  2  0
 33 34  1  0
 35 36  1  0
M  END

><pIC50 value against TTDC00065>
9.04575749056067

><pIC50 value against TTDR00716>
9.04575749056067

$$$$

          11280715352D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -2.5500    0.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0292    1.9208    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8458    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6125    1.9083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6208   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4333    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    1.9333    0.0000 Br  0  0  0  0  0  0           0  0  0
  2 23  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 21  2  0     0  0
  6 11  2  0     0  0
  7 14  1  0     0  0
  8 22  2  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12 26  2  0     0  0
 13 15  3  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16  3  2  0     0  0
 17  7  1  0     0  0
 18  1  1  0     0  0
 19  9  1  0     0  0
 20 28  2  0     0  0
 21 19  1  0     0  0
 22 25  1  0     0  0
 23 27  1  0     0  0
 24  4  2  0     0  0
 25 18  1  0     0  0
 26 30  1  0     0  0
 27  7  1  0     0  0
 28 29  1  0     0  0
 29 19  2  0     0  0
 30 25  2  0     0  0
 31 20  1  0     0  0
  6 16  1  0     0  0
 12  8  1  0     0  0
  2  4  1  0     0  0
  5 10  1  0     0  0
  5 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.34678748622466

><pIC50 value against TTDR00716>
9.34678748622466

$$$$

  SciTegic01161211252D

 29 29  0  0  0  0            999 V2000
   10.5375   -3.5292    0.0000 P   0  0
    9.1125   -3.5375    0.0000 P   0  0
    9.8250   -3.9417    0.0000 O   0  0
    6.2625   -3.5417    0.0000 C   0  0
   11.2500   -3.9375    0.0000 O   0  0
   10.5292   -4.3542    0.0000 O   0  0
    9.1042   -4.3625    0.0000 O   0  0
   10.5292   -2.7042    0.0000 O   0  0
    9.1042   -2.7125    0.0000 O   0  0
    6.9750   -3.9500    0.0000 C   0  0
    6.2542   -2.7167    0.0000 C   0  0
    8.4000   -3.9500    0.0000 O   0  0
    3.4125   -3.5500    0.0000 C   0  0
    0.5625   -3.5625    0.0000 C   0  0
    1.2750   -3.9667    0.0000 C   0  0
    4.1250   -3.9625    0.0000 C   0  0
    7.6875   -3.5375    0.0000 C   0  0
    4.8375   -3.5500    0.0000 C   0  0
    1.9875   -3.5542    0.0000 C   0  0
    5.5500   -3.9542    0.0000 C   0  0
    2.7000   -3.9625    0.0000 C   0  0
    0.5542   -2.7375    0.0000 C   0  0
   -0.1500   -3.9750    0.0000 C   0  0
    3.4042   -2.7250    0.0000 C   0  0
    6.9750   -2.3042    0.0000 C   0  0
    5.5417   -2.3125    0.0000 C   0  0
    5.5417   -1.4917    0.0000 C   0  0
    6.9750   -1.4792    0.0000 C   0  0
    6.2542   -1.0667    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4 10  2  0
  5  1  1  0
  6  1  1  0
  7  2  1  0
  8  1  2  0
  9  2  2  0
 10 17  1  0
 11  4  1  0
 12  2  1  0
 13 16  2  0
 14 15  2  0
 15 19  1  0
 16 18  1  0
 17 12  1  0
 18 20  1  0
 19 21  1  0
 20  4  1  0
 21 13  1  0
 22 14  1  0
 23 14  1  0
 24 13  1  0
 25 11  2  0
 26 11  1  0
 27 26  2  0
 28 25  1  0
 29 27  1  0
 28 29  2  0
M  END

><pIC50 value against TTDC00065>
6.52432881167557

><pIC50 value against TTDR00716>
6.52432881167557

$$$$

          11280714552D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    0.5792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1542   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1500   -3.9542    0.0000 N   0  3  0  0  0  0           0  0  0
    1.6542   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -3.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0667   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -3.4917    0.0000 O   0  5  0  0  0  0           0  0  0
    1.0917   -2.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5792   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4125   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -1.3292    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.1333   -1.3750    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.1042   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -4.8417    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 25  2  0     0  0
  5  2  1  0     0  0
  6 16  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  8  1  0     0  0
 11 10  2  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16 23  1  0     0  0
 17 22  1  0     0  0
 18  8  2  0     0  0
 19  9  1  0     0  0
 20  7  2  0     0  0
 21  3  1  0     0  0
 22 14  1  0     0  0
 23 14  1  0     0  0
 24 32  2  0     0  0
 25 33  1  0     0  0
 26 18  1  0     0  0
 27 29  1  0     0  0
 28 15  1  0     0  0
 29 12  2  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 28  1  0     0  0
 33 28  2  0     0  0
 21 26  2  0     0  0
 11  9  1  0     0  0
 17  6  1  0     0  0
 19 27  2  0     0  0
 24  4  1  0     0  0
M  CHG  2   4   1  13  -1
M  END

><pIC50 value against TTDC00065>
7.52287874528034

><pIC50 value against TTDR00716>
7.52287874528034

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5917   -0.1125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.1042    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 17  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9 25  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21  8  1  0     0  0
 22 21  1  0     0  0
 23 21  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 27  1  0     0  0
 27 10  2  0     0  0
 28 26  1  0     0  0
 29  9  1  0     0  0
 30 11  2  0     0  0
 31 13  1  0     0  0
 32 31  2  0     0  0
  5 16  1  0     0  0
 24  9  1  0     0  0
 20 19  1  0     0  0
 32 30  1  0     0  0
 18 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.32790214206428

><pIC50 value against TTDR00716>
6.32790214206428

$$$$

          11280715282D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    9.5375   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375   -1.7292    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500    1.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1125   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875    0.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5375    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2542    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750    2.4083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.0167   -2.9625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.0792    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5375    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 11  1  0     0  0
 10  7  1  0     0  0
 11  2  2  0     0  0
 12 16  1  0     0  0
 13  1  1  0     0  0
 14 10  1  0     0  0
 15  6  2  0     0  0
 16  7  2  0     0  0
 17  8  1  0     0  0
 18  9  2  0     0  0
 19  4  2  0     0  0
 20 13  2  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23 20  1  0     0  0
 24  3  1  0     0  0
 25 27  2  0     0  0
 26 21  2  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 30  8  1  0     0  0
 31 10  1  0     0  0
 32 13  1  0     0  0
 33 32  2  0     0  0
 34 33  1  0     0  0
  3  6  1  0     0  0
 34 23  2  0     0  0
 18 15  1  0     0  0
 26 25  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.39794000867204

><pIC50 value against TTDR00716>
8.39794000867204

$$$$

          11280714522D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    7.2375   -1.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2667   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6250   -1.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7875   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -1.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1667    3.0083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.5292    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 13  1  0     0  0
  5 16  1  0     0  0
  6 23  1  0     0  0
  7  1  1  0     0  0
  8 21  1  0     0  0
  9  3  1  0     0  0
 10 24  1  0     0  0
 11 14  3  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  4  2  0     0  0
 17  7  1  0     0  0
 18  3  1  0     0  0
 19  8  1  0     0  0
 20  2  2  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
 23 15  1  0     0  0
 24 27  2  0     0  0
 25 19  1  0     0  0
 26 17  2  0     0  0
 27 22  1  0     0  0
 28 33  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 31 25  1  0     0  0
 32 25  2  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35  7  2  0     0  0
 36 35  1  0     0  0
 37 36  2  0     0  0
 12  6  1  0     0  0
 37 26  1  0     0  0
  5  9  2  0     0  0
 10  8  2  0     0  0
 28 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.45593195564972

><pIC50 value against TTDR00716>
6.45593195564972

$$$$

          11280715262D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    3.9292    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    2.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2250    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958    1.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3667    1.1208    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2458    2.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6417    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    1.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    3.2083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6500    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4333    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    3.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3750    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    2.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -1.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8000   -1.3417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0917   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10 14  1  0     0  0
 11 18  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15 12  3  0     0  0
 16  9  1  0     0  0
 17 19  3  0     0  0
 18  7  2  0     0  0
 19 29  1  0     0  0
 20  8  2  0     0  0
 21  8  1  0     0  0
 22  5  2  0     0  0
 23 10  1  0     0  0
 24 20  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 34  1  0     0  0
 30  2  1  0     0  0
 31 25  1  0     0  0
 32 24  1  0     0  0
 33 27  1  0     0  0
 34 28  2  0     0  0
 35  9  1  0     0  0
  4  2  1  0     0  0
 26 24  2  0     0  0
 33 29  2  0     0  0
 16 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.07572071393812

><pIC50 value against TTDR00716>
9.07572071393812

$$$$

          11280714522D 1   1.00000     0.00000     0

 47 49  0     1  0            999 V2000
    4.8167    0.7458    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8125   -0.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5250   -0.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3792   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -0.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9542   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4917    0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6667   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    8.3792   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    1.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875    0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6000    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6750    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -6.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3917    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -7.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042    2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8250    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 17  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13  7  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  1  1  0     0  0
 17  4  2  0     0  0
 18 12  1  0     0  0
 19  6  2  0     0  0
 10 20  1  1     0  0
 21 11  2  0     0  0
 22 18  2  0     0  0
 23 26  2  0     0  0
 24 25  2  0     0  0
 25 30  1  0     0  0
 26 29  1  0     0  0
 27 11  1  0     0  0
 28 20  1  0     0  0
 29 32  1  0     0  0
 30 33  1  0     0  0
 31  7  1  0     0  0
 32 22  1  0     0  0
 33 23  1  0     0  0
 34 16  2  0     0  0
 35 16  1  0     0  0
 36 22  1  0     0  0
 37 24  1  0     0  0
 38 24  1  0     0  0
 39 23  1  0     0  0
 40 28  2  0     0  0
 41 28  1  0     0  0
 42 35  2  0     0  0
 43 34  1  0     0  0
 44 41  2  0     0  0
 45 40  1  0     0  0
 46 42  1  0     0  0
 47 44  1  0     0  0
 46 43  2  0     0  0
 13  9  2  0     0  0
 47 45  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5

><pIC50 value against TTDR00716>
5

$$$$

          11280715072D 1   1.00000     0.00000     0

 35 36  0     1  0            999 V2000
    6.6500   -4.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6417   -7.5875    0.0000 S   0  0  3  0  0  0           0  0  0
    7.1667   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -5.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6125   -4.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6917   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.3875    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6917   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -7.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -7.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1292   -5.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -5.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -8.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2042   -7.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0500   -4.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7250   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -5.7792    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1750   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -3.0792    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 19  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  3  9  1  1     0  0
 10  8  1  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14 12  1  0     0  0
 15  4  2  0     0  0
 16  4  2  0     0  0
 17  2  2  0     0  0
 13 18  1  1     0  0
 19 18  1  0     0  0
 20  5  2  0     0  0
 21  4  1  0     0  0
 22 11  2  0     0  0
 23 10  1  0     0  0
  8 24  1  1     0  0
 25 23  1  0     0  0
 26 11  1  0     0  0
 27 25  1  0     0  0
 28 31  1  0     0  0
 29 12  2  0     0  0
 30 14  2  0     0  0
 25 31  1  6     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 29  1  0     0  0
 35 34  2  0     0  0
  9 14  1  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.04575749056067

><pIC50 value against TTDR00716>
7.04575749056067

$$$$

          11280714452D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.6667   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -2.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -2.9125    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3667   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -2.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8208    1.1500    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.5167    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -4.1667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.0167    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 10  1  0     0  0
  8 11  1  0     0  0
  9 13  1  0     0  0
 10 25  1  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13 10  2  0     0  0
 14  1  2  0     0  0
 15  2  2  0     0  0
 16  5  1  0     0  0
 17  8  2  0     0  0
 18  6  1  0     0  0
 19 14  1  0     0  0
 20 19  2  0     0  0
 21  8  1  0     0  0
 11 22  1  6     0  0
 23 27  1  0     0  0
 24 28  1  0     0  0
 25 23  1  0     0  0
 26  5  2  0     0  0
 27 19  1  0     0  0
 28 22  1  0     0  0
 29 16  1  0     0  0
 30 16  2  0     0  0
 31 24  1  0     0  0
 32 21  1  0     0  0
 33 26  1  0     0  0
 34 33  2  0     0  0
 12 20  1  0     0  0
 30 34  1  0     0  0
  6  9  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.52287874528034

><pIC50 value against TTDR00716>
8.52287874528034

$$$$

  SciTegic12011116202D

 39 40  0  0  1  0            999 V2000
    4.4167   -5.2667    0.0000 C   0  0
    3.3750   -5.2750    0.0000 N   0  0
    3.9000   -4.9750    0.0000 C   0  0  1  0  0  0
    4.9375   -4.9667    0.0000 N   0  0
    5.9750   -4.9625    0.0000 C   0  0
    2.8542   -4.9750    0.0000 C   0  0
    5.4542   -5.2625    0.0000 C   0  0  2  0  0  0
    1.8125   -4.9792    0.0000 N   0  0
    2.3375   -5.2750    0.0000 C   0  0  1  0  0  0
    3.3750   -5.8750    0.0000 C   0  0
    4.4625   -5.6875    0.0000 O   0  0
    3.8917   -4.3667    0.0000 C   0  0
    5.9750   -4.3625    0.0000 O   0  0
    1.3000   -5.2792    0.0000 C   0  0
    0.7750   -4.9875    0.0000 C   0  0  1  0  0  0
    6.5000   -5.2625    0.0000 O   0  0
    2.3375   -5.8792    0.0000 C   0  0  1  0  0  0
    5.4542   -5.8667    0.0000 C   0  0
    0.2542   -5.2875    0.0000 N   0  0
    3.6750   -6.3917    0.0000 C   0  0
    0.2417   -4.0667    0.0000 S   0  0
    3.5875   -3.8417    0.0000 C   0  0
    5.9792   -6.7750    0.0000 S   0  0
    0.7750   -4.3792    0.0000 C   0  0
    5.9792   -6.1667    0.0000 C   0  0
    6.5042   -7.0750    0.0000 C   0  0
    2.8625   -6.1792    0.0000 C   0  0
    1.8125   -6.1875    0.0000 C   0  0
    4.2417   -6.2375    0.0000 C   0  0
    3.8875   -3.3125    0.0000 C   0  0
    2.9750   -3.8500    0.0000 C   0  0
    3.5167   -6.9667    0.0000 C   0  0
    2.8625   -6.7875    0.0000 C   0  0
    3.5750   -2.7875    0.0000 C   0  0
    2.6667   -3.3250    0.0000 C   0  0
    4.6625   -6.6542    0.0000 C   0  0
    3.9375   -7.3875    0.0000 C   0  0
    2.9667   -2.7917    0.0000 C   0  0
    4.5125   -7.2375    0.0000 C   0  0
  2  3  1  0
  3  1  1  0
  4  1  1  0
  5  7  1  0
  6  2  1  0
  7  4  1  0
  8  9  1  0
  9  6  1  0
 10  2  1  0
 11  1  2  0
  3 12  1  1
 13  5  2  0
 14  8  1  0
 15 14  1  0
 16  5  1  0
  9 17  1  6
  7 18  1  6
 19 15  1  0
 20 10  1  0
 21 24  1  0
 22 12  1  0
 23 25  1  0
 15 24  1  1
 25 18  1  0
 26 23  1  0
 27 17  1  0
 17 28  1  1
 29 20  1  0
 30 22  2  0
 31 22  1  0
 32 20  2  0
 33 27  1  0
 34 30  1  0
 35 31  2  0
 36 29  2  0
 37 32  1  0
 38 35  1  0
 39 37  2  0
 34 38  2  0
 39 36  1  0
M  END

><pIC50 value against TTDC00065>
5.85387196432176

><pIC50 value against TTDR00716>
5.85387196432176

$$$$

          11280715372D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    3.5292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -0.0917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2417   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -2.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4708   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.9750    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6750   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -0.5125    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  2  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10 15  1  0     0  0
 11 26  2  0     0  0
 12 19  1  0     0  0
 13 12  2  0     0  0
 14  2  2  0     0  0
 15 20  2  0     0  0
 16  5  1  0     0  0
 17  6  2  0     0  0
 18 10  1  0     0  0
 19  9  2  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
 22  6  1  0     0  0
  7 23  1  1     0  0
 24 11  1  0     0  0
 25 28  1  0     0  0
 26 20  1  0     0  0
 27  5  2  0     0  0
 28 23  1  0     0  0
 29 16  1  0     0  0
 30 16  2  0     0  0
 31 18  2  0     0  0
 32 18  1  0     0  0
 33 25  1  0     0  0
 34 27  1  0     0  0
 35 31  1  0     0  0
 36 32  2  0     0  0
 37 34  2  0     0  0
 38 36  1  0     0  0
  8 21  2  0     0  0
 30 37  1  0     0  0
 24 10  2  0     0  0
 38 35  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.92081875395237

><pIC50 value against TTDR00716>
7.92081875395237

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    3.6000   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -3.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4625   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1250   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8 13  1  0     0  0
  9 14  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12 11  2  0     0  0
 13  9  2  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
  7 17  1  0     0  0
 18  4  2  0     0  0
 19 10  2  0     0  0
 20 18  1  0     0  0
 21 20  2  0     0  0
 22 15  1  0     0  0
 23 15  2  0     0  0
 24 16  2  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 25  2  0     0  0
 29 26  2  0     0  0
  6  3  1  0     0  0
 27 29  1  0     0  0
 16 21  1  0     0  0
 12  8  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.86966623150499

><pIC50 value against TTDR00716>
5.86966623150499

$$$$

          11280715402D 1   1.00000     0.00000     0

 41 46  0     0  0            999 V2000
    2.7917   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708    0.1125    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6250    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.1750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0250   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4417    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3417   -1.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4917   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.9917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0542   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750    0.6875    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.1125    1.1000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3625   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 19  1  0     0  0
  8  9  1  0     0  0
  9 15  1  0     0  0
 10  3  2  0     0  0
 11  6  2  0     0  0
 12  1  1  0     0  0
 13  6  1  0     0  0
 14  1  2  0     0  0
 15 32  1  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  8  1  0     0  0
 19 18  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
 22  9  2  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25 11  1  0     0  0
 26 10  1  0     0  0
 27  5  2  0     0  0
 28 20  2  0     0  0
 29 30  1  0     0  0
 30 13  2  0     0  0
 31 12  1  0     0  0
 32 34  1  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
 35 28  1  0     0  0
 36 29  1  0     0  0
 37 31  2  0     0  0
 38 31  1  0     0  0
 39 38  2  0     0  0
 40 37  1  0     0  0
 41 39  1  0     0  0
 33 32  1  0     0  0
 41 40  2  0     0  0
 17  7  1  0     0  0
 26 25  1  0     0  0
 21 29  2  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.46852108295774

><pIC50 value against TTDR00716>
6.46852108295774

$$$$

          11280715102D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    5.8667   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -6.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0792   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -5.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8917   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -6.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -8.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7500   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -3.4542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4792   -7.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -8.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.4792    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 16  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13  9  1  0     0  0
 14  6  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17  6  2  0     0  0
 18 27  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 22  1  0     0  0
 22 11  2  0     0  0
 23 21  1  0     0  0
 24 14  1  0     0  0
 25  9  1  0     0  0
 26 29  1  0     0  0
 27 30  1  0     0  0
 28 12  2  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 31 28  1  0     0  0
  4 15  1  0     0  0
 13  7  1  0     0  0
 31 25  2  0     0  0
 10 21  2  0     0  0
 18 26  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.22914798835786

><pIC50 value against TTDR00716>
6.22914798835786

$$$$

          11280715372D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    8.8750   -2.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3417   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0167   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5542   -3.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -5.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0417   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0417   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2875   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5417   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 19  1  0     0  0
  5 15  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10 16  3  0     0  0
 11  6  1  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15  4  2  0     0  0
 16 22  1  0     0  0
 17  7  1  0     0  0
 18  3  1  0     0  0
 19 11  1  0     0  0
 20  2  2  0     0  0
 21 17  2  0     0  0
 22 25  2  0     0  0
 23 18  1  0     0  0
 24 26  2  0     0  0
 25 27  1  0     0  0
 26 23  1  0     0  0
 27 23  2  0     0  0
 28 14  2  0     0  0
 29 13  2  0     0  0
 30 17  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 35 30  2  0     0  0
 36 35  1  0     0  0
 12 14  1  0     0  0
 28 33  1  0     0  0
 36 32  2  0     0  0
  5  9  2  0     0  0
 24 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.52287874528034

><pIC50 value against TTDR00716>
8.52287874528034

$$$$

          11280715352D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.6250    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -0.0917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7292    1.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -0.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3417   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000    1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5417    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.7000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9 11  3  0     0  0
 10  1  2  0     0  0
 11 20  1  0     0  0
 12 16  1  0     0  0
 13  4  1  0     0  0
 14  5  2  0     0  0
 15  6  2  0     0  0
 16  7  1  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 13  2  0     0  0
 20 23  2  0     0  0
 21 25  2  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 21  1  0     0  0
 27  2  1  0     0  0
 28  6  1  0     0  0
 29 22  1  0     0  0
 30 28  2  0     0  0
 31 30  1  0     0  0
 32 29  1  0     0  0
 33 32  1  0     0  0
  3  8  2  0     0  0
 20 24  1  0     0  0
 14 21  1  0     0  0
 22 31  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.33724216831843

><pIC50 value against TTDR00716>
8.33724216831843

$$$$

          11280715162D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    1.8792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -2.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4417   -2.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1292   -2.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3625   -1.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9792   -0.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -6.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5750   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7250   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  3  1  0     0  0
  9 15  1  0     0  0
 10 19  2  0     0  0
 11 22  1  0     0  0
 12 16  3  0     0  0
 13  5  1  0     0  0
 14  1  2  0     0  0
 15  8  2  0     0  0
 16 11  1  0     0  0
 17  9  1  0     0  0
 18  2  2  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21  8  1  0     0  0
 22 21  2  0     0  0
 23  3  1  0     0  0
  4 24  1  1     0  0
 25  4  1  0     0  0
  3 26  1  6     0  0
 27  5  1  0     0  0
 28  6  1  0     0  0
 29  6  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 20  2  0     0  0
 33 24  1  0     0  0
 34 33  1  0     0  0
 35 25  1  0     0  0
 36 35  1  0     0  0
 37 34  1  0     0  0
  7 13  2  0     0  0
 11  9  2  0     0  0
 30 10  1  0     0  0
 36 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.92081875395237

><pIC50 value against TTDR00716>
9.92081875395237

$$$$

          11280715432D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.8000    0.3458    0.0000 S   0  0  3  0  0  0           0  0  0
    1.0917    0.7583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3458   -0.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3667    0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0708   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -2.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4917    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208    1.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792   -0.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    0.9083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4833    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042    2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15 20  3  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  5  2  0     0  0
 19  2  1  0     0  0
 20 25  1  0     0  0
 21  6  2  0     0  0
 22  7  2  0     0  0
 23 19  1  0     0  0
 24 28  1  0     0  0
 25 22  1  0     0  0
 26 23  2  0     0  0
 27 25  2  0     0  0
 28  9  2  0     0  0
 29  8  1  0     0  0
 30  9  1  0     0  0
 31 33  1  0     0  0
 32 23  1  0     0  0
 33 30  2  0     0  0
 31 24  2  0     0  0
  6  3  1  0     0  0
 27 21  1  0     0  0
 10 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.92081875395237

><pIC50 value against TTDR00716>
8.92081875395237

$$$$

          11280715122D 1   1.00000     0.00000     0

 56 59  0     1  0            999 V2000
    2.9042   -5.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3375   -5.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0167   -4.9000    0.0000 C   0  0  2  0  0  0           0  0  0
   10.2292   -4.9000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1042   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167   -5.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -5.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3500   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8917   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -5.7292    0.0000 C   0  0  2  0  0  0           0  0  0
   12.9042   -5.7292    0.0000 C   0  0  2  0  0  0           0  0  0
   10.9500   -6.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -6.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2167   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0792   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8333   -4.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042  -10.0375    0.0000 S   0  0  0  0  0  0           0  0  0
    6.6375  -10.0375    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.4375   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6792   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7167   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -6.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -8.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4750   -8.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5917   -9.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -9.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3292   -8.4500    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0833   -8.4500    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7875   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5792   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5167   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1167   -9.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8750   -9.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  1  1  0     0  0
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 10  5  1  0     0  0
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 12  1  1  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
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 16 21  1  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
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 22  9  1  0     0  0
 23  6  2  0     0  0
 24  5  2  0     0  0
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 27 15  2  0     0  0
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 29 38  1  0     0  0
 30 29  1  0     0  0
 31 16  1  0     0  0
 32 15  1  0     0  0
 22 33  1  6     0  0
 21 34  1  1     0  0
 35 41  1  0     0  0
 36 48  1  0     0  0
 37 30  1  0     0  0
 38 47  1  0     0  0
 39 50  1  0     0  0
 40 49  1  0     0  0
 41 12  1  0     0  0
 42 36  1  0     0  0
 43 18  1  0     0  0
 44 20  1  0     0  0
 45 19  1  0     0  0
 46 17  1  0     0  0
 47 35  1  0     0  0
 48 37  1  0     0  0
 49 34  1  0     0  0
 50 33  1  0     0  0
 51 39  1  0     0  0
 52 40  1  0     0  0
 53 55  1  0     0  0
 54 43  2  0     0  0
 55 46  2  0     0  0
 56 54  1  0     0  0
 20 14  1  0     0  0
 56 44  2  0     0  0
 19 13  1  0     0  0
 53 45  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.30102999566398

><pIC50 value against TTDR00716>
7.30102999566398

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -0.9583   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    0.2458    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9833   -1.5417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4833    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.3500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5583    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1167   -2.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0625    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4625   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6625    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.0917    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2625    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625    0.9333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0917   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5750    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 17  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9 22  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20  8  1  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
 23 24  1  0     0  0
 24 10  2  0     0  0
 25 23  1  0     0  0
 26 28  1  0     0  0
 27  9  1  0     0  0
 28 30  1  0     0  0
 29 11  2  0     0  0
 30 20  1  0     0  0
 31 13  1  0     0  0
 32 31  2  0     0  0
  5 16  1  0     0  0
 26  9  1  0     0  0
 21 19  1  0     0  0
 32 29  1  0     0  0
 18 23  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.18045606445813

><pIC50 value against TTDR00716>
6.18045606445813

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 35  0     1  0            999 V2000
   -1.4583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.5833    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.4833   -0.2125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9833    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.9833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0583    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9708   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1625    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7625    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1750    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    2.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.1167   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  6     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 25  2  0     0  0
 20 12  1  0     0  0
 21 23  1  0     0  0
 22  8  1  0     0  0
 23  9  2  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 26 10  2  0     0  0
 27 31  2  0     0  0
 28 12  1  0     0  0
 29 22  2  0     0  0
 30 28  2  0     0  0
 31 29  1  0     0  0
  5 15  1  0     0  0
 27 19  1  0     0  0
 20 18  1  0     0  0
 30 26  1  0     0  0
 17 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.33724216831843

><pIC50 value against TTDR00716>
6.33724216831843

$$$$

          11280715162D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    1.8792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5917   -2.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1292   -2.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3625   -1.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9792   -0.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -6.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5750   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4167   -0.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3417   -0.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7167   -0.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7000   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  4  1  0     0  0
  9 16  1  0     0  0
 10 25  1  0     0  0
 11 21  2  0     0  0
 12 24  1  0     0  0
 13 17  3  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  8  2  0     0  0
 17 12  1  0     0  0
  3 18  1  1     0  0
 19  9  1  0     0  0
 20  2  2  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23  8  1  0     0  0
 24 23  2  0     0  0
 25 18  1  0     0  0
 26  4  1  0     0  0
 27 10  1  0     0  0
 28 10  1  0     0  0
 29 10  1  0     0  0
 30  3  1  0     0  0
  4 31  1  6     0  0
 32  5  1  0     0  0
 33  6  1  0     0  0
 34  6  1  0     0  0
 35 36  2  0     0  0
 36 37  1  0     0  0
 37 22  2  0     0  0
 38 30  1  0     0  0
 39 38  1  0     0  0
  7 14  2  0     0  0
 12  9  2  0     0  0
 35 11  1  0     0  0
 39 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.72124639904717

><pIC50 value against TTDR00716>
9.72124639904717

$$$$

          11280715352D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    5.1375   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -3.6375    0.0000 N   0  3  0  0  0  0           0  0  0
    4.3667   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917   -4.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8125   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6500   -7.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4667   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -3.8792    0.0000 O   0  5  0  0  0  0           0  0  0
    8.8917   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -1.6125    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.1417   -1.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3 15  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  2  0     0  0
  7 20  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
 12  5  2  0     0  0
 13  2  1  0     0  0
 14  9  3  0     0  0
 15 29  1  0     0  0
 16  5  1  0     0  0
 17  3  1  0     0  0
 18  3  2  0     0  0
 19 23  1  0     0  0
 20 24  1  0     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 12  1  0     0  0
 26 11  1  0     0  0
 27  8  2  0     0  0
 28 34  1  0     0  0
 29 35  2  0     0  0
 30 13  1  0     0  0
 31 21  2  0     0  0
 32 33  1  0     0  0
 33 16  2  0     0  0
 34 30  2  0     0  0
 35 30  1  0     0  0
 36 31  1  0     0  0
 37 32  1  0     0  0
 19  7  1  0     0  0
 26 25  1  0     0  0
 22 32  2  0     0  0
 27 31  1  0     0  0
 28 15  2  0     0  0
M  CHG  2   3   1  17  -1
M  END

><pIC50 value against TTDC00065>
7.20760831050175

><pIC50 value against TTDR00716>
7.20760831050175

$$$$

          11280715082D 1   1.00000     0.00000     0

 48 42  0     0  0            999 V2000
    1.5417   -0.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2542   -1.2875    0.0000 P   0  0  3  0  0  0           0  0  0
    1.5417   -0.0542    0.0000 P   0  0  3  0  0  0           0  0  0
    2.9667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -1.2875    0.0000 P   0  0  3  0  0  0           0  0  0
    0.8292   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.1125    0.0000 O   0  5  0  0  0  0           0  0  0
    2.2542   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542    0.2750    0.0000 O   0  5  0  0  0  0           0  0  0
    2.2542    0.3333    0.0000 O   0  5  0  0  0  0           0  0  0
    0.1125   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6417   -2.1125    0.0000 O   0  5  0  0  0  0           0  0  0
    1.5375    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4500   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9083   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1958   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5958   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8750   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -1.0542    0.0000 K   0  3  0  0  0  0           0  0  0
    0.2125    0.1333    0.0000 K   0  3  0  0  0  0           0  0  0
    2.5792    0.3833    0.0000 K   0  3  0  0  0  0           0  0  0
    2.8000   -2.1167    0.0000 K   0  3  0  0  0  0           0  0  0
    4.3000   -2.0542    0.0000 K   0  3  0  0  0  0           0  0  0
   -1.3125   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1625   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6250   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9083   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0125   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4500   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11  3  1  0     0  0
 12  6  1  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15  5  1  0     0  0
 16  3  2  0     0  0
 17  5  2  0     0  0
 18 12  2  0     0  0
 19 13  2  0     0  0
 20 27  2  0     0  0
 21 26  2  0     0  0
 22 25  2  0     0  0
 23 24  2  0     0  0
 24 29  1  0     0  0
 25 28  1  0     0  0
 26 30  1  0     0  0
 27 31  1  0     0  0
 28 40  1  0     0  0
 29 39  1  0     0  0
 30 38  1  0     0  0
 31 37  1  0     0  0
 37 18  1  0     0  0
 38 19  1  0     0  0
 39 21  1  0     0  0
 40 20  1  0     0  0
 41 19  1  0     0  0
 42 18  1  0     0  0
 43 23  1  0     0  0
 44 23  1  0     0  0
 45 22  1  0     0  0
 46 22  1  0     0  0
 47 21  1  0     0  0
 48 20  1  0     0  0
M  CHG  8   8  -1  10  -1  11  -1  14  -1  15  -1  32   1  33   1  34   1
M  CHG  2  35   1  36   1
M  END

><pIC50 value against TTDC00065>
5.39902710431325

><pIC50 value against TTDR00716>
5.39902710431325

$$$$

          11280714592D 1   1.00000     0.00000     0

 38 43  0     1  0            999 V2000
    4.3000   -1.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7917   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -3.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -4.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -0.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0667   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -6.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 17  1  0     0  0
  5 16  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 19  1  0     0  0
  9 10  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  7  2  0     0  0
 14 15  3  0     0  0
 15 13  1  0     0  0
 16  4  2  0     0  0
 17  9  1  0     0  0
 18  2  1  0     0  0
 19 21  2  0     0  0
 20  7  1  0     0  0
 21 11  1  0     0  0
 22  3  2  0     0  0
 23 20  2  0     0  0
 10 24  1  1     0  0
 25 11  1  0     0  0
 26 13  1  0     0  0
 27 25  1  0     0  0
 28 27  2  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 31  6  1  0     0  0
 32 31  2  0     0  0
 33 32  1  0     0  0
 34 30  2  0     0  0
 35 30  1  0     0  0
 36 35  2  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
 33 25  2  0     0  0
 19 28  1  0     0  0
 38 37  2  0     0  0
  5 12  2  0     0  0
 23 18  1  0     0  0
 29 26  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.32790214206428

><pIC50 value against TTDR00716>
9.32790214206428

$$$$

          11280715502D 1   1.00000     0.00000     0

 35 35  0     1  0            999 V2000
    8.5042   -1.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    8.5000   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7918   -1.5911    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7835    0.0589    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2207   -1.5839    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2249   -2.4089    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9331   -1.1678    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6496   -1.5767    0.0000 C   0  0  2  0  0  0           0  0  0
   11.3620   -1.1606    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6538   -2.4017    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9414   -2.8178    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3703   -2.8105    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3578   -0.3356    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0786   -1.5695    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7909   -1.1533    0.0000 C   0  0  2  0  0  0           0  0  0
   13.5075   -1.5622    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2199   -1.1461    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5116   -2.3872    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7868   -0.3284    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1958    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4151    1.0700    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8249    1.6606    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0168    1.4445    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8020    0.6324    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3937    0.0453    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4326    2.0270    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2123    1.2821    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9364   -1.5550    0.0000 C   0  0  2  0  0  0           0  0  0
   15.6488   -1.1389    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3653   -1.5478    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6446   -0.3139    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9406   -2.3800    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2282   -2.7961    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2324   -3.6211    0.0000 S   0  0  0  0  0  0           0  0  0
   13.5200   -4.0372    0.0000 C   0  0  0  0  0  0           0  0  0
 16 18  2  0     0  0
  1  5  1  0     0  0
 15 19  1  0     0  0
  8 10  1  6     0  0
 19 20  1  0     0  0
  1  3  1  0     0  0
 20 21  2  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 10 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  1     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  9 13  2  0     0  0
 23 26  1  0     0  0
  5  7  1  0     0  0
 21 27  1  0     0  0
  9 14  1  0     0  0
 17 28  1  0     0  0
  2  4  1  0     0  0
 28 29  1  0     0  0
 15 14  1  1     0  0
 29 30  1  0     0  0
  7  8  1  0     0  0
 29 31  2  0     0  0
 15 16  1  0     0  0
 28 32  1  6     0  0
 32 33  1  0     0  0
 16 17  1  0     0  0
 33 34  1  0     0  0
  8  9  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.65757731917779

><pIC50 value against TTDR00716>
5.65757731917779

$$$$

  SciTegic12011116202D

 30 29  0  0  1  0            999 V2000
    2.1500   -3.5042    0.0000 C   0  0
    4.3000   -3.9167    0.0000 C   0  0
    2.8625   -3.9167    0.0000 N   0  0
    0.7250   -3.5042    0.0000 N   0  0
    0.0000   -3.9167    0.0000 C   0  0
    1.4375   -3.9167    0.0000 C   0  0  1  0  0  0
    3.5875   -3.5042    0.0000 C   0  0  1  0  0  0
    5.0125   -3.5042    0.0000 N   0  0
    6.4375   -3.5042    0.0000 C   0  0
   -0.7000   -3.5042    0.0000 C   0  0  1  0  0  0
    5.7250   -3.9167    0.0000 C   0  0  2  0  0  0
    2.1500   -2.6792    0.0000 O   0  0
    4.3000   -4.7417    0.0000 O   0  0
    0.0000   -4.7417    0.0000 O   0  0
    6.4375   -2.6792    0.0000 O   0  0
   -1.4250   -3.9167    0.0000 N   0  0
    1.4375   -4.7417    0.0000 C   0  0
    3.5875   -2.6792    0.0000 C   0  0  1  0  0  0
    7.1500   -3.9167    0.0000 O   0  0
    5.7250   -4.7417    0.0000 C   0  0
   -1.4250   -2.2542    0.0000 S   0  0
    6.4375   -5.9792    0.0000 S   0  0
   -0.7000   -2.6792    0.0000 C   0  0
    6.4375   -5.1542    0.0000 C   0  0
    4.3000   -2.2542    0.0000 C   0  0
    7.1500   -6.3917    0.0000 C   0  0
    2.1500   -5.1542    0.0000 C   0  0
    0.7250   -5.1542    0.0000 C   0  0
    2.8625   -2.2542    0.0000 C   0  0
    4.3000   -1.4417    0.0000 C   0  0
  2  7  1  0
  3  1  1  0
  4  6  1  0
  5  4  1  0
  6  1  1  0
  7  3  1  0
  8  2  1  0
  9 11  1  0
 10  5  1  0
 11  8  1  0
 12  1  2  0
 13  2  2  0
 14  5  2  0
 15  9  2  0
 16 10  1  0
  6 17  1  6
  7 18  1  1
 19  9  1  0
 11 20  1  6
 21 23  1  0
 22 24  1  0
 10 23  1  1
 24 20  1  0
 25 18  1  0
 26 22  1  0
 27 17  1  0
 28 17  1  0
 18 29  1  6
 30 25  1  0
M  END

><pIC50 value against TTDC00065>
6.69897000433602

><pIC50 value against TTDR00716>
6.69897000433602

$$$$

          11280715392D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    6.3292   -3.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8625   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -4.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2417   -5.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1250   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5667   -7.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -3.1250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2750   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -7.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 15  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  5  1  0     0  0
 11  8  2  0     0  0
 12  5  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  6  2  0     0  0
 20 26  2  0     0  0
 21 12  1  0     0  0
 22 23  1  0     0  0
 23  9  2  0     0  0
 24 11  1  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 27 10  2  0     0  0
 28 32  2  0     0  0
 29 12  1  0     0  0
 30 24  2  0     0  0
 31 29  2  0     0  0
 32 30  1  0     0  0
 21 18  1  0     0  0
  4 16  1  0     0  0
 27 31  1  0     0  0
 17 22  2  0     0  0
 28 20  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.58502665202918

><pIC50 value against TTDR00716>
5.58502665202918

$$$$

          11280715042D 1   1.00000     0.00000     0

 47 46  0     1  0            999 V2000
    3.3792   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6667   -3.0042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8167   -2.5917    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6667   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1042    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1958   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1958   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250    0.1958    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6667   -3.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3917   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9083   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0375    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8958    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -1.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5292   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1750    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10 25  1  0     0  0
 11  9  1  0     0  0
 12 20  1  0     0  0
 13  1  2  0     0  0
 14  2  2  0     0  0
 15  8  2  0     0  0
 16 10  2  0     0  0
  7 17  1  1     0  0
 18 12  2  0     0  0
 19 11  2  0     0  0
 20 25  1  0     0  0
 21 24  2  0     0  0
 22 23  2  0     0  0
 23 31  1  0     0  0
 24 30  1  0     0  0
 25 41  1  0     0  0
  6 26  1  6     0  0
 27  8  1  0     0  0
 28 10  1  0     0  0
  5 29  1  6     0  0
 30 33  1  0     0  0
 31 34  1  0     0  0
 32 29  1  0     0  0
 33 18  1  0     0  0
 34 21  1  0     0  0
 35 17  1  0     0  0
 36 11  1  0     0  0
 37 18  1  0     0  0
 38 22  1  0     0  0
 39 22  1  0     0  0
 40 21  1  0     0  0
 41 45  1  0     0  0
 42 26  1  0     0  0
 43 26  1  0     0  0
 44 36  1  0     0  0
 45 44  1  0     0  0
 46 35  1  0     0  0
 47 35  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.74472749489669

><pIC50 value against TTDR00716>
5.74472749489669

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    4.3542   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -5.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -1.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9417   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -4.5042    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  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12 15  2  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  8  2  0     0  0
 18 21  1  0     0  0
 19 25  2  0     0  0
 20 13  1  0     0  0
 21 13  1  0     0  0
 22 10  1  0     0  0
 23 10  2  0     0  0
 24 14  2  0     0  0
 25 24  1  0     0  0
 26 16  1  0     0  0
 27 26  2  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 28  2  0     0  0
  8  3  1  0     0  0
 17 27  1  0     0  0
 20 18  1  0     0  0
 30 29  1  0     0  0
 12 19  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.35654732351381

><pIC50 value against TTDR00716>
7.35654732351381

$$$$

          11280715162D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
    4.0250   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -3.3917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6500   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1250   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -3.3917    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8167   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0875   -3.2292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6042   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6500   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5000   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -1.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1750   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4417   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -3.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9875   -5.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  5  7  1  1     0  0
  8  7  1  0     0  0
  9 23  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12 16  3  0     0  0
 13  4  2  0     0  0
 14  2  1  0     0  0
 15  2  1  0     0  0
 16 24  1  0     0  0
 17  3  1  0     0  0
 18  1  2  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
 21 15  1  0     0  0
 22 19  1  0     0  0
 23 36  1  0     0  0
 24 31  1  0     0  0
 25 17  1  0     0  0
 26 21  2  0     0  0
 27 26  1  0     0  0
 28  7  1  0     0  0
 29 27  1  0     0  0
 30 32  1  0     0  0
 31 33  2  0     0  0
 32 25  2  0     0  0
 33 25  1  0     0  0
 34 28  1  0     0  0
 35 37  2  0     0  0
 36 34  1  0     0  0
 37 21  1  0     0  0
 38 22  1  0     0  0
 39 22  1  0     0  0
 40 22  1  0     0  0
 41 35  1  0     0  0
 10 14  1  0     0  0
  6 11  2  0     0  0
 41 27  2  0     0  0
 24 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.95860731484177

><pIC50 value against TTDR00716>
8.95860731484177

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    0.7292    0.0583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2167    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -0.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7417    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042    0.0583    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9167   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  9  1  0     0  0
  5 16  1  0     0  0
  6  3  1  0     0  0
  7  8  3  0     0  0
  8 17  1  0     0  0
  9  5  2  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 11  1  0     0  0
 15  2  2  0     0  0
 16 21  1  0     0  0
 17 23  2  0     0  0
 10 18  1  1     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 18  1  0     0  0
 22 24  2  0     0  0
 23 25  1  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 10 14  1  0     0  0
 30 29  2  0     0  0
  4  6  2  0     0  0
 17 22  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.56863623584101

><pIC50 value against TTDR00716>
6.56863623584101

$$$$

          11280715502D 1   1.00000     0.00000     0

 44 49  0     0  0            999 V2000
   -2.9495    1.9398    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7628    1.1343    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9732    0.8947    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3504    2.5033    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3685    1.4626    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5613    2.2675    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0508    2.9263    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6129    1.1109    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.2208    2.9411    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3038    2.2976    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1325    1.4847    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7501    0.9321    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5391    1.1910    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7070    2.0076    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0881    2.5567    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6009    0.2864    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3115   -0.1317    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3014   -0.9526    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5832   -1.3583    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1266   -0.9368    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1182   -0.1096    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5742   -2.1828    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1442   -2.5873    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7387    2.1788    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.4895    2.2679    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8453   -1.3411    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8545   -2.1655    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5548   -0.9208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2838   -2.6028    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0023   -2.1982    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0084   -1.3767    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7228   -0.9723    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4349   -1.3888    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4280   -2.2142    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7089   -2.6232    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2734   -1.3251    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2827   -2.1495    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0013   -2.5538    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0106   -3.3784    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3530   -3.8688    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6166   -4.6501    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4412   -4.6408    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6870   -3.8538    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4677   -3.5885    0.0000 O   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 22 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
 15 10  1  0     0  0
  1  2  2  0     0  0
  8 16  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 28 36  1  0     0  0
  5  8  1  0     0  0
 36 37  1  0     0  0
  6  4  2  0     0  0
 37 38  1  0     0  0
  7  9  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 40 41  1  0     0  0
 41 42  1  0     0  0
 42 43  1  0     0  0
 43 39  1  0     0  0
 18 19  1  0     0  0
 43 44  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.85387196432176

><pIC50 value against TTDR00716>
7.85387196432176

$$$$

          11280715292D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    0.3917   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3958   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -3.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3500   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -0.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3125    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 12  1  0     0  0
  4  1  1  0     0  0
  5 14  1  0     0  0
  6  7  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 11  3  0     0  0
 10  4  2  0     0  0
 11 20  1  0     0  0
 12 22  2  0     0  0
 13  1  1  0     0  0
 14 19  2  0     0  0
 15  4  1  0     0  0
 16  2  2  0     0  0
 17  5  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20 24  1  0     0  0
 21 13  1  0     0  0
 22 19  1  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27  8  1  0     0  0
 28 17  2  0     0  0
 29 17  1  0     0  0
 30 27  1  0     0  0
 31 27  1  0     0  0
 32 29  2  0     0  0
 33 28  1  0     0  0
 34 32  1  0     0  0
 10  6  1  0     0  0
 23 20  2  0     0  0
  5  3  2  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.42021640338319

><pIC50 value against TTDR00716>
6.42021640338319

$$$$

          11280715032D 1   1.00000     0.00000     0

 31 31  0     1  0            999 V2000
    6.6917   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2667   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -3.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0125   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -3.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2917   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7250   -3.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8292   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.9667    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3792   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8375   -1.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8667   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5792   -3.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8375   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -5.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  8  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  2  1  0     0  0
  9  7  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
  6 13  1  1     0  0
 14  4  1  0     0  0
  8 15  1  1     0  0
 16 23  1  0     0  0
 17 13  1  0     0  0
 11 18  1  6     0  0
 19 22  1  0     0  0
 20 21  1  0     0  0
 21  9  1  0     0  0
 22 15  1  0     0  0
 21 23  1  1     0  0
 24 19  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 17  2  0     0  0
 28 17  1  0     0  0
 29 28  2  0     0  0
 30 27  1  0     0  0
 31 29  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.95860731484177

><pIC50 value against TTDR00716>
7.95860731484177

$$$$

  CDK    5/12/10,14:52

 36 39  0  0  0  0  0  0  0  0999 V2000
   -2.9889  -13.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901  -14.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753  -15.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588  -14.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617  -13.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771  -13.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8488  -13.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328  -13.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802  -13.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2962  -13.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833  -14.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910  -14.7532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6008  -14.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464  -13.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143  -12.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987  -12.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678  -11.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1531  -10.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686  -10.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024  -11.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185  -12.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795  -12.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675  -12.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696  -11.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859  -10.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014  -11.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958  -12.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7186  -10.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240  -10.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049  -15.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250  -15.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -9.6639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -9.6732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292   -9.2542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477  -10.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -9.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 11  2  0  0  0  0 
  6 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  1  1  0  0  0  0 
 24 25  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 10  1  0  0  0  0 
  2 30  1  0  0  0  0 
  5  7  1  0  0  0  0 
 30 31  3  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 29 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 29 34  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  3  0  0  0  0 
M  END

><pIC50 value against TTDC00065>
9.43179827593301

><pIC50 value against TTDR00716>
9.43179827593301

$$$$

          11280715512D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
   13.5847   -6.3778    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2974   -5.9605    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2909   -5.1350    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0028   -4.7178    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7215   -5.1264    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7239   -5.9566    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0114   -6.3700    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6348   -6.3438    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9388   -5.1082    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1331   -4.9307    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7152   -5.6421    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2627   -6.2594    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0187   -5.9293    0.0000 N   0  0  3  0  0  0           0  0  0
   10.7453   -5.2814    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9230   -4.2837    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8906   -2.6370    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1816   -3.0672    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2001   -3.8899    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6132   -3.0369    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6273   -3.8592    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3455   -4.2565    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0499   -3.8324    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0317   -3.0069    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3131   -2.6134    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8849   -5.6394    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8031   -4.1745    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0852   -7.0652    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4674   -6.3571    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3143   -7.1108    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5063   -7.2991    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4415   -8.1406    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2017   -8.4490    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7420   -7.8184    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7301   -6.3471    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4477   -5.9399    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1570   -6.3621    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8741   -5.9556    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8806   -5.1298    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1642   -4.7121    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4501   -5.1210    0.0000 C   0  0  0  0  0  0           0  0  0
 19 20  1  0     0  0
  5  6  1  0     0  0
 20 21  1  0     0  0
  1  2  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 12 13  1  0     0  0
 11 25  1  0     0  0
 13  9  1  0     0  0
 10 26  2  0     0  0
  6  7  2  0     0  0
 12 27  2  0     0  0
  9 14  1  0     0  0
 25 28  1  0     0  0
 28  8  1  0     0  0
  7  2  1  0     0  0
  8 29  1  0     0  0
  9 15  1  0     0  0
 15 20  2  0     0  0
  3  4  1  0     0  0
 19 16  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 33  2  0     0  0
 33 29  1  0     0  0
  9 10  1  0     0  0
 13 34  1  0     0  0
 16 17  1  0     0  0
 34 35  1  0     0  0
 35 36  2  0     0  0
 17 18  2  0     0  0
 36 37  1  0     0  0
 18 15  1  0     0  0
 37 38  2  0     0  0
  4  5  2  0     0  0
 38 39  1  0     0  0
  2  3  2  0     0  0
 39 40  2  0     0  0
 40 35  1  0     0  0
 37  1  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.14266750356873

><pIC50 value against TTDR00716>
9.14266750356873

$$$$

          11280715272D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2875   -3.6750    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 29  2  0     0  0
 22  4  1  0     0  0
 23 14  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 11  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 32  2  0     0  0
 31 26  2  0     0  0
 32 31  1  0     0  0
  5 13  1  0     0  0
 19 20  1  0     0  0
 15 24  2  0     0  0
 23 22  2  0     0  0
 30 21  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.79588001734407

><pIC50 value against TTDR00716>
6.79588001734407

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.2917   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8875   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2000   -3.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -5.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3875   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8625   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -6.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -6.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    7.0125   -1.2542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5542   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  1  3  1  0     0  0
  4 16  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  2  0     0  0
  8  9  1  0     0  0
  9 13  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
 13  6  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22 12  1  0     0  0
 23  8  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 11  2  0     0  0
 29 12  1  0     0  0
 30 23  1  0     0  0
 31 29  2  0     0  0
 22 19  1  0     0  0
  4 17  1  0     0  0
 28 31  1  0     0  0
 18 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.55595520408192

><pIC50 value against TTDR00716>
5.55595520408192

$$$$

          11280715282D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    3.3000   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -4.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2292   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -8.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -7.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -3.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.2792   -3.6750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5 12  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 18  1  0     0  0
 13 17  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 30  2  0     0  0
 22  4  1  0     0  0
 23 14  1  0     0  0
 24 25  1  0     0  0
 25 10  2  0     0  0
 26 11  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 31  2  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
  5 13  1  0     0  0
 19 20  1  0     0  0
 15 24  2  0     0  0
 23 22  2  0     0  0
 21 29  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.14266750356873

><pIC50 value against TTDR00716>
7.14266750356873

$$$$

          11280715092D 1   1.00000     0.00000     0

 33 27  0     0  0            999 V2000
    2.3375   -5.7375    0.0000 P   0  0  3  0  0  0           0  0  0
    1.6167   -5.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6167   -4.5042    0.0000 P   0  0  3  0  0  0           0  0  0
    3.7667   -5.7375    0.0000 P   0  0  3  0  0  0           0  0  0
    3.0500   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -6.5625    0.0000 O   0  5  0  0  0  0           0  0  0
    2.3292   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -4.2042    0.0000 O   0  5  0  0  0  0           0  0  0
    0.8375   -4.1750    0.0000 O   0  5  0  0  0  0           0  0  0
    0.1917   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -6.5625    0.0000 O   0  5  0  0  0  0           0  0  0
    4.4792   -5.3250    0.0000 O   0  5  0  0  0  0           0  0  0
    1.6167   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7625   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5208   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5083   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7958   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -4.1792    0.0000 K   0  3  0  0  0  0           0  0  0
    2.8292   -4.0167    0.0000 K   0  3  0  0  0  0           0  0  0
    2.7375   -6.9542    0.0000 K   0  3  0  0  0  0           0  0  0
    4.2667   -6.8625    0.0000 K   0  3  0  0  0  0           0  0  0
    5.0167   -5.2667    0.0000 K   0  3  0  0  0  0           0  0  0
   -1.2333   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2167   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9292   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  3  1  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14  3  2  0     0  0
 15  4  2  0     0  0
 16 11  2  0     0  0
 17 20  2  0     0  0
 18 19  2  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 29  1  0     0  0
 22 28  1  0     0  0
 28 16  1  0     0  0
 29 17  1  0     0  0
 30 16  1  0     0  0
 31 18  1  0     0  0
 32 18  1  0     0  0
 33 17  1  0     0  0
M  CHG  8   7  -1   9  -1  10  -1  12  -1  13  -1  23   1  24   1  25   1
M  CHG  2  26   1  27   1
M  END

><pIC50 value against TTDC00065>
5.74232142513082

><pIC50 value against TTDR00716>
5.74232142513082

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 27  0     1  0            999 V2000
    4.1542   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8667   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4375   -1.4292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7250   -1.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5792   -1.0167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.4417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.0167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1542   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4417   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4375   -2.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1542   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000    0.2333    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7167   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1625    0.3958    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  9  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
 14  4  2  0     0  0
 15 10  2  0     0  0
  9 16  1  1     0  0
 17 11  1  0     0  0
  7 18  1  6     0  0
 19 10  1  0     0  0
 20 22  1  0     0  0
  8 21  1  6     0  0
 11 22  1  1     0  0
 23 21  1  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6

><pIC50 value against TTDR00716>
6

$$$$

          11280715352D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.1542   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1042   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0542   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7875   -5.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8417   -0.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5625   -0.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.5250   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  4  2  0     0  0
 12  8  3  0     0  0
 13  2  2  0     0  0
 14  4  1  0     0  0
 15 19  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23  7  2  0     0  0
 24 17  2  0     0  0
 25 26  1  0     0  0
 26 14  2  0     0  0
 27 13  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 27  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 15  6  1  0     0  0
 22 21  1  0     0  0
 18 25  2  0     0  0
 24 23  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.69897000433602

><pIC50 value against TTDR00716>
7.69897000433602

$$$$

          11280715272D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    4.2375   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3167   -3.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2500   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0417   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.6250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1000   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  2  1  0     0  0
  7  4  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 27  2  0     0  0
 20 12  1  0     0  0
 21  8  1  0     0  0
 22 23  1  0     0  0
 23  9  2  0     0  0
 24 22  1  0     0  0
 25 21  1  0     0  0
 26 21  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 10  2  0     0  0
 30 12  1  0     0  0
 31 30  2  0     0  0
  5 15  1  0     0  0
 19 28  1  0     0  0
 20 18  1  0     0  0
 29 31  1  0     0  0
 17 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.04575749056067

><pIC50 value against TTDR00716>
6.04575749056067

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    5.8917    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625    2.1958    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1792    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    1.0208    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3292    0.9458    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7167    2.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    1.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3125    3.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3375   -3.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3042    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    3.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -1.5292    0.0000 I   0  0  0  0  0  0           0  0  0
    6.6167   -1.5042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.7542   -1.5167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.6917    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7 10  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 20  1  0     0  0
 12  1  1  0     0  0
 13 10  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16 12  3  0     0  0
 17 21  3  0     0  0
 18  9  1  0     0  0
 19 31  2  0     0  0
 20  7  2  0     0  0
 21 19  1  0     0  0
 22 23  2  0     0  0
 23 13  1  0     0  0
 24  8  2  0     0  0
 25  8  1  0     0  0
 26  5  2  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 28  1  0     0  0
 30 13  2  0     0  0
 31 30  1  0     0  0
 32  2  1  0     0  0
 33 22  1  0     0  0
 34 28  1  0     0  0
 35 27  1  0     0  0
 36  9  1  0     0  0
  4  2  1  0     0  0
 29 27  2  0     0  0
 19 22  1  0     0  0
 18 11  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.09151498112135

><pIC50 value against TTDR00716>
9.09151498112135

$$$$

          11280715022D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -1.9083   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6208   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    1.5333    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.9083   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5875    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0208    0.5833    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4125   -2.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2458   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125    0.6083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8375    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    2.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4208    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9667   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 20  1  0     0  0
  5  7  2  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9 12  1  0     0  0
 10 14  3  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14 23  1  0     0  0
 15  1  1  0     0  0
 16  8  2  0     0  0
 17 13  1  0     0  0
 18  3  2  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 27  2  0     0  0
 24 15  1  0     0  0
 25  8  1  0     0  0
 26 28  2  0     0  0
 27 29  1  0     0  0
 28 24  1  0     0  0
 29 24  2  0     0  0
 30  6  2  0     0  0
 31 33  2  0     0  0
 32 25  1  0     0  0
 33 30  1  0     0  0
  5 11  1  0     0  0
 26 23  1  0     0  0
 19  4  1  0     0  0
 31 16  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.88605664769316

><pIC50 value against TTDR00716>
7.88605664769316

$$$$

          11280715242D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -2.0708    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208    1.0333    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    2.3583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3583    0.9583    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5042   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3750    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    3.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6333   -4.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1583    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6375   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.9708    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 12  1  0     0  0
  5  1  1  0     0  0
  6  3  3  0     0  0
  7 16  2  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10 14  3  0     0  0
 11 13  3  0     0  0
 12  1  2  0     0  0
 13 21  1  0     0  0
 14 25  1  0     0  0
 15  5  1  0     0  0
 16 18  1  0     0  0
 17 20  2  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20  6  1  0     0  0
 21 26  1  0     0  0
 22 15  1  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 27  2  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29  2  1  0     0  0
 30 17  1  0     0  0
 31 20  1  0     0  0
 32 33  1  0     0  0
 33 31  2  0     0  0
  9  4  2  0     0  0
 25 28  1  0     0  0
 19 21  2  0     0  0
 32 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.53760200210104

><pIC50 value against TTDR00716>
8.53760200210104

$$$$

          11280715162D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    3.0042   -2.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5917   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9792   -2.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6917   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 12  3  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12 19  1  0     0  0
 10 13  1  1     0  0
 14  7  1  0     0  0
 15  3  1  0     0  0
 16  6  1  0     0  0
 17 13  1  0     0  0
 18  2  2  0     0  0
 19 22  1  0     0  0
 20 15  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25  6  2  0     0  0
 26 16  2  0     0  0
 27 25  1  0     0  0
 28 27  2  0     0  0
 10 14  1  0     0  0
 28 26  1  0     0  0
  5  8  2  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.43179827593301

><pIC50 value against TTDR00716>
6.43179827593301

$$$$

          11280715202D 1   1.00000     0.00000     0

 43 45  0     1  0            999 V2000
    9.1667   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -5.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8875   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6000   -5.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3167   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8875   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6000   -5.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7417   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1750   -7.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3167   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8875   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -5.6542    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1750   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -6.4792    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0292   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6000   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3167   -7.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1667   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -6.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8875   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3167   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4542   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8875   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0292   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -7.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6042   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  7 12  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  5  2  0     0  0
 16  8  2  0     0  0
 17 25  1  0     0  0
 18 11  1  0     0  0
  7 19  1  6     0  0
 20  5  1  0     0  0
  9 21  1  6     0  0
 22 31  1  0     0  0
 23 26  1  0     0  0
 24 34  1  0     0  0
 25  8  1  0     0  0
 26 29  2  0     0  0
 27 28  1  0     0  0
 28 22  2  0     0  0
 29 22  1  0     0  0
 30  6  1  0     0  0
 31 17  1  0     0  0
 32 30  2  0     0  0
 33 11  1  0     0  0
 34 21  1  0     0  0
 35 32  1  0     0  0
 36 18  1  0     0  0
 37 19  1  0     0  0
 38 24  1  0     0  0
 39 19  1  0     0  0
 40 23  1  0     0  0
 41 37  1  0     0  0
 42 33  2  0     0  0
 43 42  1  0     0  0
 18 35  2  0     0  0
 43 36  2  0     0  0
 23 27  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.85387196432176

><pIC50 value against TTDR00716>
7.85387196432176

$$$$

          11280715332D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
    9.5375   -6.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0792   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -6.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2542   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -7.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -7.4292    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3542   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -6.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2667   -8.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8042   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -8.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -6.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9042   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4500   -8.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8042   -8.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6292   -6.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -6.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7250   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5500   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0042   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0375   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11 15  1  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14 16  3  0     0  0
 15  5  2  0     0  0
 16 21  1  0     0  0
 17  2  2  0     0  0
 18  4  2  0     0  0
 19  6  1  0     0  0
 20 12  2  0     0  0
 21 24  2  0     0  0
 22 19  1  0     0  0
 23  7  2  0     0  0
 24 27  1  0     0  0
 25 26  2  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28 12  1  0     0  0
 10 29  1  1     0  0
 30 23  1  0     0  0
 31 30  2  0     0  0
 32 20  1  0     0  0
 33 29  1  0     0  0
 34 33  1  0     0  0
 35 34  1  0     0  0
  4  3  1  0     0  0
 31 20  1  0     0  0
 11 13  2  0     0  0
 21 25  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.52287874528034

><pIC50 value against TTDR00716>
5.52287874528034

$$$$

          11280715272D 1   1.00000     0.00000     0

 27 31  0     1  0            999 V2000
    2.3667   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.9375    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6667   -3.5625    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3667   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -2.8125    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6917   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9375   -5.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625   -1.6750    0.0000 S   0  0  0  0  0  0           0  0  0
    4.3167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -2.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7292   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5 15  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9 13  1  0     0  0
 10 14  2  0     0  0
  6 11  1  1     0  0
 12  7  1  0     0  0
  3 13  1  1     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16  5  1  0     0  0
 17 16  2  0     0  0
 18  8  2  0     0  0
 19  4  1  0     0  0
 20 21  2  0     0  0
 21  9  1  0     0  0
 22 18  1  0     0  0
 23  7  1  0     0  0
 24  8  1  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
 27 26  1  0     0  0
  3  2  1  0     0  0
 19 22  2  0     0  0
 25 27  1  0     0  0
 17 12  1  0     0  0
 20 10  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.69897000433602

><pIC50 value against TTDR00716>
6.69897000433602

$$$$

          11280715452D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
   -0.1333    1.7458    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6250    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875    1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2500   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.4625    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2458   -0.7167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2833   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    3.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    0.9208    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6292    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4875   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4000   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -5.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2625    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    0.6958    0.0000 Br  0  0  0  0  0  0           0  0  0
   -2.4125    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -2.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0125    2.7208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0750   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958    2.9708    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2750    1.0333    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  2  1  0     0  0
  8 24  1  0     0  0
  9 21  1  0     0  0
 10  9  1  0     0  0
 11  3  2  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14  7  2  0     0  0
  1 15  1  6     0  0
 16  4  1  0     0  0
 17 14  1  0     0  0
 18 10  1  0     0  0
 19  6  2  0     0  0
 20 28  1  0     0  0
 21 29  1  0     0  0
 22 11  1  0     0  0
 23 10  2  0     0  0
 24 35  1  0     0  0
 25 34  1  0     0  0
 26  6  1  0     0  0
 27  5  2  0     0  0
 28 15  1  0     0  0
 29 15  1  0     0  0
 30  7  1  0     0  0
 31 22  2  0     0  0
 32 18  1  0     0  0
 33 17  1  0     0  0
 34 32  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
  1 37  1  1     0  0
 20  9  1  0     0  0
 12 13  2  0     0  0
 27 31  1  0     0  0
 16 17  2  0     0  0
 25  8  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.39794000867204

><pIC50 value against TTDR00716>
9.39794000867204

$$$$

          11280715122D 1   1.00000     0.00000     0

 37 41  0     1  0            999 V2000
    1.6625   -4.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2500   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -4.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1167   -6.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9292   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1500   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -7.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -7.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2500   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0917   -4.4042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1042   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -3.3417    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.6875   -7.1625    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  8  1  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 23  1  0     0  0
  9 20  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  6  2  0     0  0
  1 13  1  1     0  0
 14  7  1  0     0  0
 15 14  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18  5  2  0     0  0
 19 28  1  0     0  0
 20 29  1  0     0  0
 21 11  2  0     0  0
 22 10  2  0     0  0
 23 35  1  0     0  0
 24 34  1  0     0  0
 25 11  1  0     0  0
 26  5  1  0     0  0
 27  4  1  0     0  0
 28 13  1  0     0  0
 29 13  1  0     0  0
 30  6  1  0     0  0
 31 21  1  0     0  0
 32 16  1  0     0  0
 33 15  1  0     0  0
 34 32  1  0     0  0
 35 32  1  0     0  0
 36 31  1  0     0  0
 37 26  1  0     0  0
  9 19  1  0     0  0
 25 17  1  0     0  0
 31 27  2  0     0  0
 15 12  1  0     0  0
  8 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.72124639904717

><pIC50 value against TTDR00716>
8.72124639904717

$$$$

          11280715062D 1   1.00000     0.00000     0

 21 22  0     1  0            999 V2000
   10.2292   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6042   -5.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -6.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9542   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -7.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -6.1792    0.0000 C   0  0  1  0  0  0           0  0  0
   10.6875   -7.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -5.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9917   -6.9542    0.0000 S   0  0  0  0  0  0           0  0  0
    5.6667   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -7.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  2  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6 13  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  7  2  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12  4  2  0     0  0
 13 20  2  0     0  0
 14 16  1  0     0  0
 15  1  1  0     0  0
 16  6  1  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19 11  2  0     0  0
 20 12  1  0     0  0
 14 21  1  6     0  0
  9  3  1  0     0  0
 19 13  1  0     0  0
M  END

><pIC50 value against TTDC00065>
5.33960890159753

><pIC50 value against TTDR00716>
5.33960890159753

$$$$

          11280715432D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.8167    0.5583    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3333   -0.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3792    0.5708    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0583   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -2.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5042    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3333   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083    1.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8083   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    1.1208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15 19  3  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  5  2  0     0  0
 19 23  1  0     0  0
 20  6  2  0     0  0
 21  7  2  0     0  0
 22 25  1  0     0  0
 23 21  1  0     0  0
 24 23  2  0     0  0
 25  9  2  0     0  0
 26  3  1  0     0  0
 27  8  1  0     0  0
 28  9  1  0     0  0
 29 30  1  0     0  0
 30 28  2  0     0  0
 29 22  2  0     0  0
  2  6  1  0     0  0
 24 20  1  0     0  0
 10 14  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.76955107862173

><pIC50 value against TTDR00716>
7.76955107862173

$$$$

          11280714502D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
    5.8750   -2.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -2.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0042   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -2.2667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6042   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0125   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -3.5750    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6042   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0917   -2.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    7.7625   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  9  1  0     0  0
 11  2  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 13 14  1  1     0  0
 15 19  1  0     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18 16  2  0     0  0
 19 13  1  0     0  0
  7 20  1  1     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 17  2  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
  7  3  1  0     0  0
 12 21  2  0     0  0
 27 22  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9

><pIC50 value against TTDR00716>
9

$$$$

  SciTegic12011116202D

 33 33  0  0  1  0            999 V2000
    6.4375   -5.9875    0.0000 S   0  0
    4.2875   -3.9250    0.0000 C   0  0
    5.0042   -3.5125    0.0000 N   0  0
    6.4375   -3.5125    0.0000 C   0  0
    5.7167   -3.9250    0.0000 C   0  0  2  0  0  0
    3.5750   -3.5125    0.0000 C   0  0  1  0  0  0
    0.7167   -3.5125    0.0000 N   0  0
    5.7167   -4.7500    0.0000 C   0  0
    7.1500   -6.4000    0.0000 O   0  0
    5.7167   -6.4000    0.0000 O   0  0
    2.8625   -3.9250    0.0000 O   0  0
    4.2875   -4.7500    0.0000 O   0  0
    6.4375   -5.1625    0.0000 C   0  0
    6.4375   -2.6875    0.0000 O   0  0
    3.5750   -2.6875    0.0000 C   0  0
    2.1500   -3.5125    0.0000 C   0  0
    1.4250   -3.9250    0.0000 C   0  0  2  0  0  0
   -0.7125   -3.5125    0.0000 C   0  0  2  0  0  0
    0.0000   -3.9250    0.0000 C   0  0
   -0.7125   -2.6875    0.0000 S   0  0
    7.1500   -3.9250    0.0000 O   0  0
   -1.4250   -3.9250    0.0000 N   0  0
    6.4292   -6.8000    0.0000 C   0  0
    2.8625   -2.2750    0.0000 C   0  0
    1.4250   -4.7500    0.0000 C   0  0  1  0  0  0
    2.1500   -5.1625    0.0000 C   0  0
    0.7167   -5.1625    0.0000 C   0  0
    2.8625   -1.4417    0.0000 C   0  0
    2.1500   -2.6792    0.0000 C   0  0
    2.1500   -5.9875    0.0000 C   0  0
    1.4375   -2.2750    0.0000 C   0  0
    2.1500   -1.0292    0.0000 C   0  0
    1.4375   -1.4417    0.0000 C   0  0
  2  3  1  0
  3  5  1  0
  4  5  1  0
  5  8  1  6
  6  2  1  0
  7 17  1  0
  8 13  1  0
  9  1  2  0
 10  1  2  0
 11  6  1  0
 12  2  2  0
 13  1  1  0
 14  4  2  0
  6 15  1  1
 16 11  1  0
 17 16  1  0
 18 19  1  0
 19  7  1  0
 18 20  1  1
 21  4  1  0
 22 18  1  0
 23  1  1  0
 24 15  1  0
 17 25  1  6
 26 25  1  0
 25 27  1  1
 28 24  2  0
 29 24  1  0
 30 26  1  0
 31 29  2  0
 32 28  1  0
 33 31  1  0
 33 32  2  0
M  END

><pIC50 value against TTDC00065>
8.74472749489669

><pIC50 value against TTDR00716>
8.74472749489669

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    4.8917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -2.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -3.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4792   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  3  1  0     0  0
  9 14  1  0     0  0
 10 15  1  0     0  0
 11  6  2  0     0  0
 12 10  1  0     0  0
 13 12  2  0     0  0
 14 10  2  0     0  0
 15  4  1  0     0  0
 16  3  2  0     0  0
 17 11  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
 23 22  1  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
 27 21  2  0     0  0
 28 27  1  0     0  0
 29 25  1  0     0  0
  7  4  1  0     0  0
 29 26  1  0     0  0
 17 23  2  0     0  0
 13  9  1  0     0  0
 28 24  2  0     0  0
M  END

><pIC50 value against TTDC00065>
6.14266750356873

><pIC50 value against TTDR00716>
6.14266750356873

$$$$

          11280715032D 1   1.00000     0.00000     0

 29 28  0     0  0            999 V2000
    3.8917   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -6.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4625   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -6.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500   -5.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7167   -4.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   16.0042   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2917   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3042   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7292   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4417   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1542   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8667   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5792   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -4.7000    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  1  1  0     0  0
  6  5  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  2  1  0     0  0
 14 15  1  0     0  0
 15 17  1  0     0  0
 16 13  1  0     0  0
 17 26  1  0     0  0
 18 29  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 16  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.48148606012211

><pIC50 value against TTDR00716>
8.48148606012211

$$$$

          11280714512D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    0.3125   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -2.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1792   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -3.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8917   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -3.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4542   -2.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9000    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 19  1  0     0  0
  7 13  1  0     0  0
  8 10  1  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 16  3  0     0  0
 13  1  2  0     0  0
 14  5  1  0     0  0
 15 18  3  0     0  0
 16  6  1  0     0  0
 17  2  1  0     0  0
 18 25  1  0     0  0
 19 21  1  0     0  0
 20  2  1  0     0  0
 21  8  1  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24  9  1  0     0  0
 25 26  2  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28  4  1  0     0  0
 29  5  1  0     0  0
 30  9  1  0     0  0
 31 28  2  0     0  0
 32 31  1  0     0  0
 33 24  1  0     0  0
 34 30  2  0     0  0
 35 34  1  0     0  0
  7 14  2  0     0  0
 27 25  1  0     0  0
  3  6  2  0     0  0
 24 32  2  0     0  0
 35 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.31875876262441

><pIC50 value against TTDR00716>
9.31875876262441

$$$$

          11280715492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   14.9916   -7.7637    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0898   -9.3238    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8456   -8.9937    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7636   -8.1723    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9567   -7.9977    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5382   -8.7107    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5595   -9.4078    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2764   -9.0008    0.0000 N   0  0  3  0  0  0           0  0  0
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   18.5578  -10.6625    0.0000 Br  0  0  0  0  0  0           0  0  0
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    9.7471  -10.0728    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5729  -10.8761    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1859  -11.4285    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9646  -11.1753    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7902  -11.1318    0.0000 C   0  0  0  0  0  0           0  0  0
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   15.8666   -6.7719    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2837   -7.4900    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1123   -7.4869    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5247   -6.7665    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1025   -6.0476    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2754   -6.0543    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  2  3  1  0     0  0
 16 19  1  0     0  0
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  2 20  1  0     0  0
 10  1  1  0     0  0
 20 21  1  0     0  0
  4  5  1  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  6  2  1  0     0  0
 23 24  2  0     0  0
  9 12  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
  3  7  1  0     0  0
 27 28  3  0     0  0
 24 27  1  0     0  0
 13 14  2  0     0  0
  5  6  2  0     0  0
 29 32  1  0     0  0
 31 30  1  0     0  0
 30  1  2  0     0  0
  1 29  1  0     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 31 32  2  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
  3  4  2  0     0  0
 33 34  2  0     0  0
 16 17  1  0     0  0
 34 35  1  0     0  0
  8  9  1  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.27408836770495

><pIC50 value against TTDR00716>
7.27408836770495

$$$$

          11280715022D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
   -0.9708    1.6583    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1458    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    2.9333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -0.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2250    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5583    1.4333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0500    3.9208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542    1.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -1.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3417    3.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7375    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -1.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4625    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    3.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -3.5167    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.5750    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042    3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  6  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 16  3  0     0  0
  8 15  3  0     0  0
  9 13  1  0     0  0
 10 14  1  0     0  0
 11  2  2  0     0  0
 12 19  1  0     0  0
 13  2  1  0     0  0
 14  5  1  0     0  0
 15 25  1  0     0  0
 16 24  1  0     0  0
 17  1  1  0     0  0
 18  3  2  0     0  0
 19 21  2  0     0  0
 20 10  2  0     0  0
 21 22  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 31  1  0     0  0
 25 32  1  0     0  0
 26 17  1  0     0  0
 27 23  1  0     0  0
 28 10  1  0     0  0
 14 29  1  6     0  0
 30 41  1  0     0  0
 31 36  2  0     0  0
 32 38  2  0     0  0
 33 35  1  0     0  0
 34 37  1  0     0  0
 35 26  2  0     0  0
 36 26  1  0     0  0
 37 27  2  0     0  0
 38 27  1  0     0  0
 39 40  1  0     0  0
 40 42  2  0     0  0
 41 29  1  0     0  0
 42 21  1  0     0  0
 43 30  1  0     0  0
 44 28  1  0     0  0
  4 11  1  0     0  0
 24 33  2  0     0  0
 25 34  2  0     0  0
 39 12  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.30102999566398

><pIC50 value against TTDR00716>
8.30102999566398

$$$$

          11280714592D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
    7.0542   -1.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5375   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -0.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -0.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3250   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9667    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -5.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5875   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    1.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7875    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000    1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917    2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792    2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4 13  1  0     0  0
  5 11  2  0     0  0
  6 19  1  0     0  0
  7 20  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10 21  1  0     0  0
 11  1  1  0     0  0
 12 26  1  0     0  0
 13  2  1  0     0  0
 14 15  3  0     0  0
 15 12  1  0     0  0
 16  2  2  0     0  0
 17  1  1  0     0  0
 18  8  1  0     0  0
 19  4  1  0     0  0
 20 22  2  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
 23  6  2  0     0  0
 24  4  1  0     0  0
 25 27  1  0     0  0
 26 29  2  0     0  0
 27 28  2  0     0  0
 28 18  1  0     0  0
 29 22  1  0     0  0
 30 24  1  0     0  0
 31  9  1  0     0  0
 32 31  2  0     0  0
 33 25  2  0     0  0
 34 30  2  0     0  0
 35 30  1  0     0  0
 36 35  2  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
 16  5  1  0     0  0
 12  7  2  0     0  0
 10  9  2  0     0  0
 38 37  2  0     0  0
 25 10  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.58502665202918

><pIC50 value against TTDR00716>
8.58502665202918

$$$$

          11280715092D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.0667   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -7.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -8.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667   -6.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3625   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -4.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3667   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -9.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8542   -7.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1250   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2875   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -8.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3792   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -3.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.7542   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -8.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 19  1  0     0  0
  7  3  2  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  8  3  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  7  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 21  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 31  1  0     0  0
 23 25  1  0     0  0
 24 12  1  0     0  0
 25 15  2  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 13  1  0     0  0
 29 16  2  0     0  0
 30 32  1  0     0  0
 31 33  2  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 29  1  0     0  0
  6 18  1  0     0  0
 17  9  1  0     0  0
 34 28  2  0     0  0
 14 23  2  0     0  0
 22 30  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.36653154442041

><pIC50 value against TTDR00716>
7.36653154442041

$$$$

          11280715502D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    6.6035    2.1523    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7905    1.3450    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5818    1.1074    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2022    2.7138    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1853    1.6755    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9932    2.4775    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5036    3.1377    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9469    1.3222    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3313    3.1520    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8548    2.5065    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6831    1.6966    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3016    1.1431    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0878    1.4017    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2588    2.2175    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6382    2.7657    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9469    0.4987    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2428    0.0815    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2492   -0.7400    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9731   -1.1420    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6821   -0.7181    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6699    0.1030    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9731   -1.9655    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6890   -2.3803    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8168    2.3893    0.0000 Br  0  0  0  0  0  0           0  0  0
   12.0394    2.4784    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3926   -1.1299    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3926   -1.9513    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1127   -0.7150    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8245   -1.1252    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5365   -0.7126    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2435   -1.1281    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9580   -0.7186    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9602    0.1062    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2428    0.5190    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5327    0.1059    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2637   -2.3784    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5491   -1.9692    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.3834    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1229   -1.9742    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1160   -1.1505    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4073   -2.3882    0.0000 O   0  0  0  0  0  0           0  0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
  3  5  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
 22 36  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 36 37  1  0     0  0
 19 20  1  0     0  0
 37 38  1  0     0  0
 20 21  1  0     0  0
 38 39  1  0     0  0
  4  1  1  0     0  0
 19 22  1  0     0  0
 39 40  1  0     0  0
 39 41  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.15490195998574

><pIC50 value against TTDR00716>
8.15490195998574

$$$$

          11280715352D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.7042   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -2.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4167   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4167   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8375   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4000   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -7.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9792   -0.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -6.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  3  1  0     0  0
  5 12  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10 13  3  0     0  0
 11 14  3  0     0  0
 12  1  2  0     0  0
 13 19  1  0     0  0
 14 24  1  0     0  0
 15 18  1  0     0  0
 16  6  1  0     0  0
 17  3  2  0     0  0
 18  8  1  0     0  0
 19 25  2  0     0  0
 20 15  2  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23  7  1  0     0  0
 24 26  1  0     0  0
 25 20  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28  4  1  0     0  0
 29  2  1  0     0  0
 30  7  1  0     0  0
 31 28  2  0     0  0
 32 31  1  0     0  0
 33 23  1  0     0  0
 34 30  2  0     0  0
 35 34  1  0     0  0
  5  9  2  0     0  0
 27 24  2  0     0  0
 17 19  1  0     0  0
 23 32  2  0     0  0
 35 33  2  0     0  0
M  END

><pIC50 value against TTDC00065>
7.85387196432176

><pIC50 value against TTDR00716>
7.85387196432176

$$$$

          11280715352D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   -2.5500    0.4375    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8458    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    1.9208    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.3833    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6125    1.9083    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6208   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1875   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.8375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4333    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 19  1  0     0  0
  4 15  1  0     0  0
  5  9  2  0     0  0
  6 12  1  0     0  0
  7 18  2  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10 24  2  0     0  0
 11 13  3  0     0  0
 12  2  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  6  1  0     0  0
 16  1  1  0     0  0
 17  3  1  0     0  0
 18 22  1  0     0  0
 19 25  1  0     0  0
 20  8  1  0     0  0
 21  4  2  0     0  0
 22 16  1  0     0  0
 23 26  2  0     0  0
 24 27  1  0     0  0
 25  6  1  0     0  0
 26 20  1  0     0  0
 27 22  2  0     0  0
 28 29  1  0     0  0
 29 20  2  0     0  0
 30 28  2  0     0  0
  5 14  1  0     0  0
 10  7  1  0     0  0
  3  4  1  0     0  0
 23 17  1  0     0  0
 23 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.65757731917779

><pIC50 value against TTDR00716>
8.65757731917779

$$$$

          11280715262D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    8.1292    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    2.0208    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7042    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125    0.7583    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5500    0.7708    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8292    2.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1167   -2.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8542    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5750    2.8708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4917    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    3.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4125   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375   -3.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7000   -3.6625    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5417   -2.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.9792    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.7250    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.1375   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10 20  1  0     0  0
 11 26  1  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14  3  1  0     0  0
 15 14  1  0     0  0
 16 12  3  0     0  0
 17 21  3  0     0  0
 18  8  1  0     0  0
 19 28  2  0     0  0
 20  7  2  0     0  0
 21 19  1  0     0  0
 22 23  2  0     0  0
 23 13  1  0     0  0
 24  5  1  0     0  0
 25  4  2  0     0  0
 26 35  1  0     0  0
 27 13  2  0     0  0
 28 27  1  0     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 31 11  1  0     0  0
 32 11  1  0     0  0
 33 11  1  0     0  0
 34  2  1  0     0  0
 35 38  2  0     0  0
 36 22  1  0     0  0
 37 29  2  0     0  0
 38 30  1  0     0  0
 39  8  1  0     0  0
  3  2  1  0     0  0
 35 37  1  0     0  0
 19 22  1  0     0  0
 18 10  2  0     0  0
M  END

><pIC50 value against TTDC00065>
9.05060999335509

><pIC50 value against TTDR00716>
9.05060999335509

$$$$

          11280715502D 1   1.00000     0.00000     0

 43 48  0     0  0            999 V2000
    8.6221   -5.6300    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8092   -6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6005   -6.6752    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2209   -5.0685    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2041   -6.1069    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0120   -5.3048    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5225   -4.6445    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9658   -6.4603    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3504   -4.6302    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8739   -5.2758    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7022   -6.0859    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3208   -6.6394    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1071   -6.3808    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2782   -5.5648    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6575   -5.0166    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9658   -7.2839    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2616   -7.7011    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2681   -8.5229    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9921   -8.9249    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7012   -8.5009    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6890   -7.6797    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9921   -9.7485    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7081  -10.1634    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8353   -5.3930    0.0000 Br  0  0  0  0  0  0           0  0  0
   14.0589   -5.3039    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.4118   -8.9128    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4118   -9.7343    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1320   -8.4978    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8440   -8.9081    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5561   -8.4954    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2632   -8.9110    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9778   -8.5014    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9800   -7.6765    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2625   -7.2636    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5523   -7.6768    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2785  -10.1597    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5655   -9.7474    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8917  -10.2099    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1026   -9.9677    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6314   -8.9262    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7982   -9.2037    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0257   -8.3660    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2109   -8.4923    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 20 26  1  0     0  0
  5  6  1  0     0  0
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 26 28  1  0     0  0
  3  5  2  0     0  0
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 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
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 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
  1  2  2  0     0  0
 33 34  1  0     0  0
  8 16  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8 11  1  0     0  0
  9 10  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 22 36  1  0     0  0
 19 20  1  0     0  0
 36 37  1  0     0  0
 20 21  1  0     0  0
 37 38  1  0     0  0
  4  1  1  0     0  0
 38 39  1  0     0  0
 19 22  1  0     0  0
 37 40  1  0     0  0
 22 23  2  0     0  0
 39 41  1  0     0  0
 10 11  2  0     0  0
 40 42  1  0     0  0
  1 24  1  0     0  0
 41 43  1  0     0  0
 42 43  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.04095860767891

><pIC50 value against TTDR00716>
8.04095860767891

$$$$

          11280715162D 1   1.00000     0.00000     0

 47 53  0     1  0            999 V2000
    2.5667   -4.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8125   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.6292    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9375   -5.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125    0.3333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3375   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -3.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 12  2  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12 27  1  0     0  0
 13  9  2  0     0  0
  4 14  1  1     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  9  1  0     0  0
 18 31  1  0     0  0
 19 11  2  0     0  0
 20  6  2  0     0  0
 21 11  1  0     0  0
 22 18  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 13  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 13  1  0     0  0
 29 18  2  0     0  0
 30 21  1  0     0  0
 31 14  1  0     0  0
 32 33  1  0     0  0
 33 17  2  0     0  0
 34 22  1  0     0  0
 35 32  1  0     0  0
 36  8  1  0     0  0
 37  7  1  0     0  0
 38 19  1  0     0  0
 39 21  2  0     0  0
 40 34  2  0     0  0
 41 34  1  0     0  0
 42 39  1  0     0  0
 43 37  2  0     0  0
 44 36  2  0     0  0
 45 41  2  0     0  0
 46 40  1  0     0  0
 47 45  1  0     0  0
  7  8  2  0     0  0
 44 43  1  0     0  0
 26 12  1  0     0  0
 46 47  2  0     0  0
 28 30  1  0     0  0
 42 38  2  0     0  0
 32 25  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.31875876262441

><pIC50 value against TTDR00716>
5.31875876262441

$$$$

          11280715512D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    8.0487   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7388   -6.5332    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8396   -6.4960    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5974   -5.6152    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3431   -5.1286    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3552   -4.4535    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5500   -4.2735    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1299   -4.9835    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6754   -5.6025    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4326   -5.2748    0.0000 N   0  0  3  0  0  0           0  0  0
   12.1613   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3420   -3.6289    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3148   -1.9822    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6045   -2.4102    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6205   -3.2329    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0361   -2.3843    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0476   -3.2068    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7645   -3.6063    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4703   -3.1844    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4547   -2.3590    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7373   -1.9632    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1427   -5.6949    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8614   -5.2901    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5715   -5.7100    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8701   -4.4651    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2903   -5.3051    0.0000 C   0  0  2  0  0  0           0  0  0
   15.0004   -5.7252    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2990   -4.4802    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0179   -4.0753    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0265   -3.2504    0.0000 S   0  0  0  0  0  0           0  0  0
   15.7453   -2.8454    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9916   -6.5502    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7191   -5.3204    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2997   -4.9782    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2225   -3.5162    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4953   -6.4077    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8799   -5.6946    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  1  2  1  0     0  0
 10 22  1  0     0  0
  6 11  1  0     0  0
 22 23  1  0     0  0
  6  7  1  0     0  0
 23 24  1  0     0  0
  6 12  1  0     0  0
 23 25  2  0     0  0
 12 17  2  0     0  0
 24 26  1  0     0  0
 26 27  1  0     0  0
 16 13  2  0     0  0
 26 28  1  1     0  0
  2  3  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  3  4  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 27 32  2  0     0  0
 15 12  1  0     0  0
 27 33  1  0     0  0
  4  5  1  0     0  0
  8 34  1  0     0  0
  5  1  2  0     0  0
  7 35  2  0     0  0
 16 17  1  0     0  0
  9 36  2  0     0  0
  7  8  1  0     0  0
 34 37  1  0     0  0
 37  1  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.31875876262441

><pIC50 value against TTDR00716>
8.31875876262441

$$$$

          11280714492D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   -2.3958    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    4.3667    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6833    3.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500    6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    4.4542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2583    6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    5.7792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9708    5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625    7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083    5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875    6.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4875    5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750    6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625    5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625    8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    3.9583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708    7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3250    3.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875    8.0875    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 10  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  3  3  0     0  0
  9 14  1  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12  5  1  0     0  0
 13 15  3  0     0  0
 14  1  2  0     0  0
 15 16  1  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18 17  1  0     0  0
 19  8  1  0     0  0
 20 11  1  0     0  0
 21  2  1  0     0  0
 22  6  1  0     0  0
 23 28  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26  5  1  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 11  1  0     0  0
 30 22  2  0     0  0
 31 30  1  0     0  0
 32 20  1  0     0  0
 33 23  1  0     0  0
 34 33  1  0     0  0
 35 36  1  0     0  0
 36 34  1  0     0  0
 37 29  2  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
  9 12  2  0     0  0
 16  4  1  0     0  0
 27 23  2  0     0  0
 20 31  2  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00065>
8.42021640338319

><pIC50 value against TTDR00716>
8.42021640338319

$$$$

          11280714592D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    4.9167   -2.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -5.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5750   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792    0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4  9  2  0     0  0
  5 17  1  0     0  0
  6  3  1  0     0  0
  7 18  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10 23  1  0     0  0
 11 12  3  0     0  0
 12 10  1  0     0  0
 13  2  2  0     0  0
 14 29  1  0     0  0
 15  1  1  0     0  0
 16  8  1  0     0  0
 17 16  2  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 20 25  1  0     0  0
 21  3  2  0     0  0
 22 24  1  0     0  0
 23 27  2  0     0  0
 24 26  2  0     0  0
 25  2  1  0     0  0
 26 16  1  0     0  0
 27 19  1  0     0  0
 28  6  1  0     0  0
 29 31  1  0     0  0
 30 28  2  0     0  0
 31 20  1  0     0  0
 32 22  2  0     0  0
 13  4  1  0     0  0
 10  7  2  0     0  0
  6  5  2  0     0  0
 22  5  1  0     0  0
 32 30  1  0     0  0
M  END

><pIC50 value against TTDC00065>
8.34678748622466

><pIC50 value against TTDR00716>
8.34678748622466

$$$$

          11280715512D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    9.4686  -11.7571    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7750  -10.5231    0.0000 C   0  0  3  0  0  0           0  0  0
   11.9698  -10.3430    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5497  -11.0531    0.0000 N   0  0  3  0  0  0           0  0  0
   12.0952  -11.6722    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8524  -11.3445    0.0000 N   0  0  3  0  0  0           0  0  0
   13.5810  -10.6988    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7618   -9.6986    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7346   -8.0518    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0243   -8.4797    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0402   -9.3025    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4559   -8.4540    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4674   -9.2765    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1843   -9.6759    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8901   -9.2540    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8746   -8.4286    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1572   -8.0329    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5624  -11.7645    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2812  -11.3596    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9913  -11.7797    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2900  -10.5347    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7101  -11.3748    0.0000 C   0  0  2  0  0  0           0  0  0
   16.4202  -11.7948    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7189  -10.5498    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4376  -10.1449    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4463   -9.3200    0.0000 S   0  0  0  0  0  0           0  0  0
   17.1652   -8.9151    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4114  -12.6197    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1389  -11.3899    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7195  -11.0478    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6423   -9.5858    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9151  -12.4773    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2997  -11.7642    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0591  -11.0336    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1585  -11.0342    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8836  -10.1771    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6270   -9.6463    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3407  -10.1787    0.0000 C   0  0  0  0  0  0           0  0  0
 12  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 20 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
 11  8  1  0     0  0
 22 24  1  1     0  0
  6  2  1  0     0  0
 24 25  1  0     0  0
  2  3  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  2  7  1  0     0  0
 23 28  2  0     0  0
 13 14  1  0     0  0
 23 29  1  0     0  0
  4 30  1  0     0  0
 14 15  2  0     0  0
  3 31  2  0     0  0
  2  8  1  0     0  0
  5 32  2  0     0  0
 15 16  1  0     0  0
 30 33  1  0     0  0
 33  1  1  0     0  0
  8 13  2  0     0  0
  1 34  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  6 18  1  0     0  0
 35 36  2  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 34  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00065>
9.09691001300806

><pIC50 value against TTDR00716>
9.09691001300806

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.2542   -3.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9792   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -0.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375    0.4333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8875    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6 17  1  0     0  0
  7  4  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20  1  1  0     0  0
 21 22  1  0     0  0
 22 10  2  0     0  0
 23 21  1  0     0  0
 24 11  1  0     0  0
 25 12  2  0     0  0
 26 20  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 16  6  1  0     0  0
 18 19  1  0     0  0
 28 24  2  0     0  0
 21 15  2  0     0  0
M  END

><pIC50 value against TTDC00065>
5.31875876262441

><pIC50 value against TTDR00716>
5.31875876262441

$$$$

          11280715222D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    6.3250   -3.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6125   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -3.8500    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2167   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -3.4542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3125   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -4.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7375   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -3.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1417   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6792   -4.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7292   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -2.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6167   -4.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4792   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1042   -4.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7792   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3375   -5.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4500   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  3  4  1  1     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11 23  1  0     0  0
 12  9  1  0     0  0
 13 18  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19 17  2  0     0  0
  5 20  1  1     0  0
 21  2  2  0     0  0
 22 29  1  0     0  0
 23 14  2  0     0  0
 24  4  2  0     0  0
 25  9  2  0     0  0
 26 13  2  0     0  0
 27 22  2  0     0  0
 18 28  1  1     0  0
 29 28  1  0     0  0
 30 22  1  0     0  0
 31 13  1  0     0  0
 32 16  1  0     0  0
 33 15  1  0     0  0
 34 20  1  0     0  0
 35 20  1  0     0  0
 36 20  1  0     0  0
 37 33  2  0     0  0
 38 37  1  0     0  0
 16  8  1  0     0  0
 32 38  2  0     0  0
 19 11  1  0     0  0
M  END

><pIC50 value against TTDC00065>
7.55284196865778

><pIC50 value against TTDR00716>
7.55284196865778

$$$$

          11280715142D 1   1.00000     0.00000     0

 25 25  0     1  0            999 V2000
    7.5500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -0.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792   -0.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5500   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2625   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8375   -0.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7000   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375    0.9833    0.0000 S   0  0  0  0  0  0           0  0  0
    9.6917   -2.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.5500    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -3.1417    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  8  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  6  1  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14 16  1  0     0  0
 15  4  1  0     0  0
 16 11  2  0     0  0
  8 17  1  6     0  0
 18 20  1  0     0  0
 19 23  1  0     0  0
  5 20  1  1     0  0
 21  6  2  0     0  0
 22 21  1  0     0  0
 23 17  1  0     0  0
 24 22  2  0     0  0
 25 19  1  0     0  0
 16 24  1  0     0  0
M  END

><pIC50 value against TTDC00065>
6.45593195564972

><pIC50 value against TTDR00716>
6.45593195564972

$$$$
