
          11280715572D 1   1.00000     0.00000     0

 91 96  0     1  0            999 V2000
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   -5.1208    3.8708    0.0000 N   0  0  3  0  0  0           0  0  0
  -20.4583    6.9542    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9125    1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  -20.4542    8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083    3.0042    0.0000 C   0  0  3  0  0  0           0  0  0
  -21.8917   10.6875    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.5375    3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -0.7458    0.0000 C   0  0  3  0  0  0           0  0  0
  -20.7708   11.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  -11.6292    4.4667    0.0000 C   0  0  2  0  0  0           0  0  0
  -19.2625    6.0708    0.0000 C   0  0  2  0  0  0           0  0  0
  -10.2000    4.9333    0.0000 C   0  0  0  0  0  0           0  0  0
  -21.7542    9.2083    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.9125   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6583    4.4000    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.0833    3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
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   -1.3000   -1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  6  1  0     0  0
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 21 15  1  0     0  0
 22 26  1  0     0  0
 23 39  1  0     0  0
 24  9  1  0     0  0
 11 25  1  6     0  0
 26 10  1  0     0  0
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 36 24  1  0     0  0
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 38 25  1  0     0  0
 39 63  1  0     0  0
 40 21  1  1     0  0
 41  4  2  0     0  0
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 45 27  1  0     0  0
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 67  7  1  0     0  0
 68 31  1  0     0  0
 16 69  1  1     0  0
 59 70  1  1     0  0
 71 14  1  0     0  0
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 75 71  1  0     0  0
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 77 34  2  0     0  0
 78 36  2  0     0  0
 79 40  1  0     0  0
 80 87  1  0     0  0
 81 86  1  0     0  0
 82 85  1  0     0  0
 83 59  1  0     0  0
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 91 88  1  0     0  0
 34 36  1  0     0  0
 53 32  1  0     0  0
 90 89  2  0     0  0
 54 57  2  0     0  0
 33 52  1  0     0  0
 67 75  1  0     0  0
M  END

><pIC50 value against TTDR00405>
9.11350927482752

><pIC50 value against TTDC00111>
9.11350927482752

$$$$

          11280715442D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
   -1.0708   -0.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3542    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    2.2708    0.0000 N   0  3  0  0  0  0           0  0  0
   -0.3583    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    1.0250    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7833   -0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6708   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667    2.6750    0.0000 O   0  5  0  0  0  0           0  0  0
   -0.3708    2.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.2167    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6333   -0.6917    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1708   -3.1417    0.0000 N   0  0  3  0  0  0           0  0  0
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   -4.6208   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.6417    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.2292   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.4500    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  2  0     0  0
  6  7  1  0     0  0
  7 15  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15 14  2  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18 22  1  0     0  0
 19 23  1  0     0  0
 20 24  1  0     0  0
 21 25  1  0     0  0
 22  9  1  0     0  0
 23  9  1  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 16  1  0     0  0
 27 17  2  0     0  0
 28 17  1  0     0  0
 29 16  2  0     0  0
 30 20  1  0     0  0
 31 20  1  0     0  0
 32 21  1  0     0  0
 33 21  1  0     0  0
 34 29  1  0     0  0
 35 26  2  0     0  0
 36 27  1  0     0  0
 37 28  2  0     0  0
 38 34  2  0     0  0
 39 37  1  0     0  0
  7  2  2  0     0  0
 36 39  2  0     0  0
 35 38  1  0     0  0
M  CHG  2   3   1  12  -1
M  END

><pIC50 value against TTDR00405>
5.52287874528034

><pIC50 value against TTDC00111>
5.85387196432176

$$$$

          11280716002D 1   1.00000     0.00000     0

 81 85  0     1  0            999 V2000
    4.9417  -10.9792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292  -10.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6792  -10.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -6.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292  -10.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667  -11.0625    0.0000 C   0  0  2  0  0  0           0  0  0
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    2.4417   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -7.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6667   -5.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2542   -8.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -8.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292  -11.0500    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4417   -4.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5917  -10.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8375   -9.4917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.1750    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3625   -8.2917    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.3542   -1.3625    0.0000 C   0  0  2  0  0  0           0  0  0
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   11.6417   -9.1000    0.0000 N   0  0  0  0  0  0           0  0  0
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    2.2500  -11.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208    0.0583    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8917   -7.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542  -11.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417  -11.4125    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.3125   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833  -10.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000  -11.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292  -11.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.6125  -12.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -9.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958  -10.4042    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  6  1  0     0  0
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  4  9  1  0     0  0
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  7  4  1  0     0  0
  8 10  1  0     0  0
  9 13  1  0     0  0
 10  7  1  0     0  0
 11 19  1  0     0  0
 12 18  1  0     0  0
 13 11  1  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16 12  1  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19 22  1  0     0  0
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 27  3  2  0     0  0
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 30  4  2  0     0  0
 31  5  2  0     0  0
 32  8  2  0     0  0
 10 33  1  1     0  0
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 35 11  2  0     0  0
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 38 17  2  0     0  0
 39  5  1  0     0  0
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 47  1  1  0     0  0
 48  2  1  0     0  0
 49 23  1  0     0  0
 50 39  1  0     0  0
  9 51  1  1     0  0
 52 33  1  0     0  0
 53 36  1  0     0  0
 54 37  1  0     0  0
 55  7  1  0     0  0
  6 56  1  1     0  0
 14 57  1  1     0  0
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 59 56  1  0     0  0
 60 47  1  0     0  0
 26 61  1  1     0  0
 62 71  1  0     0  0
 63 72  1  0     0  0
 64 39  1  0     0  0
 65 54  2  0     0  0
 66 54  1  0     0  0
 67 52  1  0     0  0
 68 52  2  0     0  0
 69 53  1  0     0  0
 70 53  2  0     0  0
 71 61  1  0     0  0
 72 64  1  0     0  0
 73 70  1  0     0  0
 74 67  2  0     0  0
 75 68  1  0     0  0
 76 65  1  0     0  0
 77 66  2  0     0  0
 78 69  2  0     0  0
 79 73  2  0     0  0
 80 75  2  0     0  0
 81 77  1  0     0  0
 57 60  1  0     0  0
 48 59  1  0     0  0
 81 76  2  0     0  0
 74 80  1  0     0  0
 78 79  1  0     0  0
M  END

><pIC50 value against TTDR00405>
9

><pIC50 value against TTDC00111>
9

$$$$

          11280715572D 1   1.00000     0.00000     0

 76 81  0     1  0            999 V2000
    4.3167   -6.7292    0.0000 N   0  0  3  0  0  0           0  0  0
   13.8167   -1.6375    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7250   -6.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -5.9250    0.0000 N   0  0  3  0  0  0           0  0  0
   13.1292   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7375   -2.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1250   -6.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9375   -6.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    9.3417   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9125   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4917   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -5.2417    0.0000 C   0  0  3  0  0  0           0  0  0
   10.1667   -3.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8792   -4.5000    0.0000 C   0  0  3  0  0  0           0  0  0
   10.6292   -3.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3042   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -5.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4792   -5.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7917   -3.5625    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6667   -4.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1250   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -4.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9500   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -7.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4292   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1667   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4917   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -5.7875    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9792   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3125   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375   -5.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6000   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9792   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8125   -3.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3292   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667   -7.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0125   -5.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -5.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5417   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833   -4.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7417   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7792   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -5.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4500    0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6875   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -8.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7083   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2417   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8875   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8500   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2417   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0500   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7917   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0000   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -1.9417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  7  1  0     0  0
  6  4  1  0     0  0
 12  7  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10 16  1  0     0  0
 11 17  1  0     0  0
 12 11  1  0     0  0
 13  2  1  0     0  0
 14 16  1  0     0  0
 15 10  1  0     0  0
 16 24  1  0     0  0
 17 15  1  0     0  0
 18 19  1  0     0  0
 19 22  1  0     0  0
 20  8  1  0     0  0
 21 35  1  0     0  0
 22  6  1  0     0  0
 23 49  2  0     0  0
 24 32  1  0     0  0
 25  2  1  0     0  0
 26  1  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29  8  1  0     0  0
 30 28  1  0     0  0
 31 27  1  0     0  0
 32 50  1  0     0  0
 33 21  1  0     0  0
 34 20  1  0     0  0
 35  7  1  0     0  0
 36 25  1  0     0  0
 37  3  2  0     0  0
 38  5  2  0     0  0
 39 23  1  0     0  0
 40  6  2  0     0  0
 41 10  2  0     0  0
 42 11  2  0     0  0
 43 18  2  0     0  0
 44 26  1  0     0  0
 45 20  2  0     0  0
 46 32  2  0     0  0
 47 36  2  0     0  0
 48 18  1  0     0  0
 49 66  1  0     0  0
 50 34  1  0     0  0
 51 23  1  0     0  0
 52  4  1  0     0  0
 53 48  1  0     0  0
 54 36  1  0     0  0
 55  9  1  0     0  0
 56 17  1  0     0  0
 57 44  1  0     0  0
 58 68  1  0     0  0
 59 13  1  0     0  0
 60 56  1  0     0  0
 61 55  1  0     0  0
 62 22  1  0     0  0
 63 31  1  0     0  0
 64 30  1  0     0  0
 65 33  1  0     0  0
 66 69  1  0     0  0
 67 48  1  0     0  0
 68 70  1  0     0  0
 69 62  1  0     0  0
 70 71  1  0     0  0
 71 67  1  0     0  0
 72 59  2  0     0  0
 73 64  2  0     0  0
 74 63  2  0     0  0
 75 65  2  0     0  0
  7 76  1  6     0  0
 29 44  1  0     0  0
 52 61  1  0     0  0
 30 31  2  0     0  0
 74 73  1  0     0  0
 33 13  2  0     0  0
 72 75  1  0     0  0
M  END

><pIC50 value against TTDR00405>
10.6382721639824

><pIC50 value against TTDC00111>
8.03810452633215

$$$$

          11280716002D 1   1.00000     0.00000     0

 83 87  0     1  0            999 V2000
    5.4750  -10.8875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2125  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625  -10.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9792   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -5.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6542  -10.9542    0.0000 C   0  0  2  0  0  0           0  0  0
    8.4625  -10.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -5.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9750   -4.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8917  -10.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7625   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -7.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7875   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -7.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9125   -2.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1250  -10.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -9.4000    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7042    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8917   -8.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750  -10.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792  -11.6500    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.0042  -10.9042    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.6042   -5.4042    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.1292    0.8583    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1667   -9.0042    0.0000 N   0  0  0  0  0  0           0  0  0
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    4.3875   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -8.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417  -12.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5292   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -9.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7542   -9.7042    0.0000 C   0  0  3  0  0  0           0  0  0
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   11.0792   -8.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7792  -11.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4250   -7.6167    0.0000 N   0  0  0  0  0  0           0  0  0
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 81 76  2  0     0  0
 80 83  1  0     0  0
 78 82  1  0     0  0
M  END

><pIC50 value against TTDR00405>
7.48148606012211

><pIC50 value against TTDC00111>
7.48148606012211

$$$$

          11280716002D 1   1.00000     0.00000     0

 81 85  0     1  0            999 V2000
    6.1042  -11.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8417  -11.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917  -11.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8250   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -11.6875    0.0000 C   0  0  2  0  0  0           0  0  0
    9.0917  -11.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250  -11.7000    0.0000 C   0  0  1  0  0  0           0  0  0
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    2.1042   -7.9542    0.0000 C   0  0  1  0  0  0           0  0  0
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 43 48  2  0     0  0
 78 81  2  0     0  0
 79 80  1  0     0  0
M  END

><pIC50 value against TTDR00405>
7.42021640338319

><pIC50 value against TTDC00111>
7.42021640338319

$$$$

          11280715572D 1   1.00000     0.00000     0

 89 94  0     1  0            999 V2000
   -2.6125    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
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  -18.9375   23.4042    0.0000 N   0  0  0  0  0  0           0  0  0
  -23.3583   11.0000    0.0000 C   0  0  0  0  0  0           0  0  0
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   -7.3500    5.8708    0.0000 C   0  0  0  0  0  0           0  0  0
  -17.9958   16.2417    0.0000 N   0  0  0  0  0  0           0  0  0
  -23.1042    8.5875    0.0000 C   0  0  0  0  0  0           0  0  0
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 53 73  1  6     0  0
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 26 76  1  6     0  0
 77 34  2  0     0  0
 78 36  2  0     0  0
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 82 85  1  0     0  0
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 34 36  1  0     0  0
 53 32  1  0     0  0
 89 88  2  0     0  0
 54 57  2  0     0  0
 33 52  1  0     0  0
 67 75  1  0     0  0
M  END

><pIC50 value against TTDR00405>
8.67366413907125

><pIC50 value against TTDC00111>
8.67366413907125

$$$$

          11280715572D 1   1.00000     0.00000     0

 90 95  0     1  0            999 V2000
    1.7125    1.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5083    5.1958    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9083   17.7083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1792    2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    3.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9083   18.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875    0.0208    0.0000 C   0  0  2  0  0  0           0  0  0
    9.4958   21.4500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8792    5.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9958   21.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9708    9.9792    0.0000 C   0  0  2  0  0  0           0  0  0
   10.6000   16.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0833    0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3750   20.2500    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0500    7.2833    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4250    7.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917    0.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7125   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   24.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167    1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1750    9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   22.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2250   15.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   11.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917   -0.7458    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2458   22.7458    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.7667   27.9375    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.5208    5.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000    3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.4000   17.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750   15.4833    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.5125   12.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0583   14.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3542    2.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3208    1.3708    0.0000 C   0  0  2  0  0  0           0  0  0
    8.7333   18.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   30.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7208    5.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9667   27.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8458    5.0833    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.7000   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.5917   25.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9958   16.4750    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9083    4.9458    0.0000 C   0  0  2  0  0  0           0  0  0
    8.5667    7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.4917   24.0458    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.0167   26.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7875    4.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   27.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6833   13.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9083    6.3667    0.0000 N   0  0  0  0  0  0           0  0  0
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   10.3833   22.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417    8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   23.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8000   20.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1667   16.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3708    5.2625    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.9792    9.3708    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8042   22.1875    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
    7.9917   24.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542    2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.4875   26.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   25.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8292    6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   25.3458    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.2375   25.3417    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.3167   -0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6625    8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
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 10  8  1  0     0  0
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 16  9  1  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  7  1  0     0  0
 20 23  1  0     0  0
 21 13  1  0     0  0
 22 11  1  0     0  0
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 24 38  1  0     0  0
 11 25  1  1     0  0
 26 18  1  0     0  0
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 30 60  2  0     0  0
 31  5  1  0     0  0
 32 40  1  0     0  0
 33  2  1  0     0  0
 34  3  1  0     0  0
 35 12  1  0     0  0
 36 22  1  0     0  0
 37 25  1  0     0  0
 38 62  1  0     0  0
 39  4  2  0     0  0
 40 21  1  1     0  0
 41  6  2  0     0  0
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 43 30  1  0     0  0
 44 28  1  0     0  0
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 51 35  1  0     0  0
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 61 79  1  0     0  0
 62 37  1  0     0  0
 63 30  1  0     0  0
 64 28  1  0     0  0
 65 29  1  0     0  0
 66  8  1  0     0  0
 67 32  1  0     0  0
 16 68  1  6     0  0
 58 69  1  6     0  0
 70 15  1  0     0  0
 71 51  1  0     0  0
 52 72  1  1     0  0
 73 18  1  0     0  0
 74 68  1  0     0  0
 75 70  1  0     0  0
 76 26  1  0     0  0
 27 77  1  1     0  0
 78 40  1  0     0  0
 79 84  1  0     0  0
 80 85  1  0     0  0
 81 86  1  0     0  0
 82 58  1  0     0  0
 83 72  1  0     0  0
 84 77  1  0     0  0
 85 78  1  0     0  0
 86 82  1  0     0  0
 87 83  1  0     0  0
 88 73  1  0     0  0
 89 76  1  0     0  0
 90 87  1  0     0  0
 19 26  1  0     0  0
 89 88  1  0     0  0
 52 33  1  0     0  0
 53 56  2  0     0  0
 34 51  1  0     0  0
 66 75  1  0     0  0
M  END

><pIC50 value against TTDR00405>
9.79588001734407

><pIC50 value against TTDC00111>
9.79588001734407

$$$$

          11280716002D 1   1.00000     0.00000     0

 81 85  0     1  0            999 V2000
    8.2292   -6.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8167   -2.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8792   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -6.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6042   -6.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5375   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8792   -1.4417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5917   -6.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4667   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -4.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417    1.6458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4625   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    0.3833    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3375   -5.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1000    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4917   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -5.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7250    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -6.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1417    2.3833    0.0000 C   0  0  2  0  0  0           0  0  0
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 11  6  1  0     0  0
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 55  6  1  0     0  0
  7 56  1  1     0  0
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 80 78  1  0     0  0
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 56 59  1  0     0  0
 73 79  1  0     0  0
 75 81  1  0     0  0
 57 60  1  0     0  0
 77 80  2  0     0  0
M  END

><pIC50 value against TTDR00405>
5.85387196432176

><pIC50 value against TTDC00111>
5.85387196432176

$$$$

          11280716002D 1   1.00000     0.00000     0

 81 85  0     1  0            999 V2000
    5.6542  -12.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3917  -11.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -7.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2792   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375  -12.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7042  -12.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2667   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -11.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -8.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5667   -6.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9667  -10.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -9.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417  -12.3042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2625   -5.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2000   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
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    1.8042   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.6000  -14.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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  7 10  1  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10  3  1  0     0  0
 11 19  1  0     0  0
 12 18  1  0     0  0
 13 11  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
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 27  2  2  0     0  0
 28  5  1  0     0  0
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 30 21  1  0     0  0
 31  4  2  0     0  0
 32  8  2  0     0  0
 33  7  2  0     0  0
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 35 12  2  0     0  0
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 39 23  2  0     0  0
 40  8  1  0     0  0
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 47  1  1  0     0  0
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 50 40  1  0     0  0
  9 51  1  1     0  0
 52 28  1  0     0  0
 53 37  1  0     0  0
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 55  6  1  0     0  0
 10 56  1  1     0  0
 14 57  1  1     0  0
 58 51  1  0     0  0
 59 47  1  0     0  0
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 63 72  1  0     0  0
 40 64  1  1     0  0
 65 52  2  0     0  0
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 69 53  2  0     0  0
 70 52  1  0     0  0
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 72 64  1  0     0  0
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 74 67  2  0     0  0
 75 68  1  0     0  0
 76 66  2  0     0  0
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 78 70  2  0     0  0
 79 77  2  0     0  0
 80 75  2  0     0  0
 81 78  1  0     0  0
 57 59  1  0     0  0
 81 73  2  0     0  0
 76 79  1  0     0  0
 56 60  1  0     0  0
 74 80  1  0     0  0
M  END

><pIC50 value against TTDR00405>
7.24412514432751

><pIC50 value against TTDC00111>
7.24412514432751

$$$$

          11280715572D 1   1.00000     0.00000     0

 89 94  0     1  0            999 V2000
   -2.6125    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1208    3.8708    0.0000 N   0  0  3  0  0  0           0  0  0
  -20.4583    6.9542    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9125    1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  -20.4542    8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083    3.0042    0.0000 C   0  0  3  0  0  0           0  0  0
  -21.8917   10.6875    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.5375    3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -0.7458    0.0000 C   0  0  3  0  0  0           0  0  0
  -20.7708   11.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  -11.6292    4.4667    0.0000 C   0  0  2  0  0  0           0  0  0
  -19.2625    6.0708    0.0000 C   0  0  2  0  0  0           0  0  0
  -10.2000    4.9333    0.0000 C   0  0  0  0  0  0           0  0  0
  -21.7542    9.2083    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.9125   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6583    4.4000    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.0833    3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
  -20.2542   15.6208    0.0000 C   0  0  0  0  0  0           0  0  0
  -11.9375    3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -3.0000    0.0000 N   0  0  0  0  0  0           0  0  0
  -19.9542   14.1542    0.0000 N   0  0  0  0  0  0           0  0  0
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   -1.3000   -1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
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 33 52  1  0     0  0
 67 75  1  0     0  0
M  END

><pIC50 value against TTDR00405>
6.99139982823808

><pIC50 value against TTDC00111>
6.99139982823808

$$$$

          11280715572D 1   1.00000     0.00000     0

 92 96  0     1  0            999 V2000
   -0.1250  -10.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3000  -10.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500  -12.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9500  -13.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -9.7417    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4208  -11.1375    0.0000 C   0  0  1  0  0  0           0  0  0
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   10.4000   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
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 91 85  2  0     0  0
M  END

><pIC50 value against TTDR00405>
7.23732143627256

><pIC50 value against TTDC00111>
7.23732143627256

$$$$

          11280716002D 1   1.00000     0.00000     0

 81 85  0     1  0            999 V2000
    5.1000  -11.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2875  -10.9542    0.0000 N   0  0  3  0  0  0           0  0  0
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 81 76  2  0     0  0
 74 80  1  0     0  0
 78 79  1  0     0  0
M  END

><pIC50 value against TTDR00405>
6.15490195998574

><pIC50 value against TTDC00111>
6.15490195998574

$$$$

          11280715572D 1   1.00000     0.00000     0

 78 83  0     1  0            999 V2000
    4.6625   -6.4042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6833   -7.3042    0.0000 N   0  0  3  0  0  0           0  0  0
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 32 31  2  0     0  0
 75 76  1  0     0  0
 34 13  2  0     0  0
 74 77  1  0     0  0
M  END

><pIC50 value against TTDR00405>
8.2518119729938

><pIC50 value against TTDC00111>
6.48811663902113

$$$$

          11280716002D 1   1.00000     0.00000     0

 81 85  0     1  0            999 V2000
    8.2292   -6.2375    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8167   -2.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8792   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
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 56 59  1  0     0  0
 73 79  1  0     0  0
 75 81  1  0     0  0
 57 60  1  0     0  0
 77 80  2  0     0  0
M  END

><pIC50 value against TTDR00405>
8.58502665202918

><pIC50 value against TTDC00111>
8.58502665202918

$$$$

          11280715572D 1   1.00000     0.00000     0

 76 81  0     1  0            999 V2000
    4.6625   -6.4042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6833   -7.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -4.7292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0958   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -6.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1500   -6.6500    0.0000 C   0  0  2  0  0  0           0  0  0
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  8  1  1  0     0  0
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 10 16  1  0     0  0
 11 17  1  0     0  0
 12 11  1  0     0  0
 13  2  1  0     0  0
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 17 15  1  0     0  0
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 20  8  1  0     0  0
 21 35  1  0     0  0
 22  6  1  0     0  0
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 25  2  1  0     0  0
 26  1  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
  8 29  1  1     0  0
 30 28  1  0     0  0
 31 27  1  0     0  0
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 33 21  1  0     0  0
 34 20  1  0     0  0
 35  7  1  0     0  0
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 38  5  2  0     0  0
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 40  6  2  0     0  0
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 52  4  1  0     0  0
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 54 36  1  0     0  0
  9 55  1  1     0  0
 17 56  1  1     0  0
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 60 56  1  0     0  0
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 63 31  1  0     0  0
 64 30  1  0     0  0
 65 33  1  0     0  0
 66 69  1  0     0  0
 67 48  1  0     0  0
 68 70  1  0     0  0
 69 62  1  0     0  0
 70 71  1  0     0  0
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 72 59  2  0     0  0
 73 64  2  0     0  0
 74 63  2  0     0  0
 75 65  2  0     0  0
  7 76  1  6     0  0
 44 29  1  0     0  0
 61 52  1  0     0  0
 31 30  2  0     0  0
 73 74  1  0     0  0
 33 13  2  0     0  0
 72 75  1  0     0  0
M  END

><pIC50 value against TTDR00405>
10.6382721639824

><pIC50 value against TTDC00111>
8.03621217265444

$$$$

          11280716002D 1   1.00000     0.00000     0

 80 84  0     1  0            999 V2000
    6.5167  -11.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7042  -11.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2542  -11.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042  -10.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417  -11.4500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1417   -7.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042  -11.4375    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4250   -8.4417    0.0000 N   0  0  0  0  0  0           0  0  0
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 56 59  1  0     0  0
 48 58  1  0     0  0
 78 76  2  0     0  0
 74 80  1  0     0  0
 73 79  2  0     0  0
M  END

><pIC50 value against TTDR00405>
7.85387196432176

><pIC50 value against TTDC00111>
7.85387196432176

$$$$

  CDK    9/16/09,10:9

 76 80  0  0  0  0  0  0  0  0999 V2000
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 61 76  1  0  0  0  0 
M  END

><pIC50 value against TTDR00405>
11

><pIC50 value against TTDC00111>
11

$$$$

          11280716002D 1   1.00000     0.00000     0

 81 85  0     1  0            999 V2000
    5.9792  -10.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7167  -10.6250    0.0000 C   0  0  0  0  0  0           0  0  0
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M  END

><pIC50 value against TTDR00405>
7.53760200210104

><pIC50 value against TTDC00111>
7.53760200210104

$$$$

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M  END

><pIC50 value against TTDR00405>
10.4559319556497

><pIC50 value against TTDC00111>
7.20760831050175

$$$$

          11280716002D 1   1.00000     0.00000     0

 81 85  0     1  0            999 V2000
    5.6542   -9.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3917   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -4.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2792   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -9.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7042   -9.5500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2667   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -8.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -5.8250    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5667   -3.7917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9667   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -6.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -9.6500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2625   -2.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2000   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3042   -9.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.7250    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5500   -8.0917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9917    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -8.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9417    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -9.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -9.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1667    0.2250    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6667   -8.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6542  -10.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    2.3583    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2792   -6.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -9.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -7.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6750   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -8.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0167   -7.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7000  -10.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917    0.9083    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0625   -5.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9625   -9.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000    1.6458    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3167   -5.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667  -10.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167    0.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -7.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8417   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042  -11.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -8.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417  -10.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250  -10.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750  -11.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -9.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -9.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -6.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167  -12.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875  -10.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250  -11.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333  -10.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000  -12.2000    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  2  1  0     0  0
  6  5  1  0     0  0
  7 10  1  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10  3  1  0     0  0
 11 19  1  0     0  0
 12 18  1  0     0  0
 13 11  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19 22  1  0     0  0
 20 42  2  0     0  0
 21 43  2  0     0  0
 22 24  1  0     0  0
 23 26  1  0     0  0
 24 44  1  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27  2  2  0     0  0
  5 28  1  1     0  0
 29 20  1  0     0  0
 30 21  1  0     0  0
 31  4  2  0     0  0
 32  8  2  0     0  0
 33  7  2  0     0  0
 34 11  2  0     0  0
 35 12  2  0     0  0
 18 36  1  1     0  0
 19 37  1  1     0  0
 38 17  2  0     0  0
 39 23  2  0     0  0
 40  8  1  0     0  0
 41 24  2  0     0  0
 42 62  1  0     0  0
 43 63  1  0     0  0
 44 25  1  0     0  0
 45 20  1  0     0  0
 46 21  1  0     0  0
 47  1  1  0     0  0
 48  3  1  0     0  0
 49 23  1  0     0  0
 50 40  1  0     0  0
  9 51  1  1     0  0
 52 28  1  0     0  0
 53 37  1  0     0  0
 54 36  1  0     0  0
 55  6  1  0     0  0
 10 56  1  1     0  0
 14 57  1  1     0  0
 58 51  1  0     0  0
 59 47  1  0     0  0
 60 48  1  0     0  0
 26 61  1  1     0  0
 62 71  1  0     0  0
 63 72  1  0     0  0
 40 64  1  1     0  0
 65 52  2  0     0  0
 66 53  1  0     0  0
 67 54  1  0     0  0
 68 54  2  0     0  0
 69 53  2  0     0  0
 70 52  1  0     0  0
 71 61  1  0     0  0
 72 64  1  0     0  0
 73 65  1  0     0  0
 74 67  2  0     0  0
 75 68  1  0     0  0
 76 66  2  0     0  0
 77 69  1  0     0  0
 78 70  2  0     0  0
 79 77  2  0     0  0
 80 75  2  0     0  0
 81 78  1  0     0  0
 57 59  1  0     0  0
 81 73  2  0     0  0
 76 79  1  0     0  0
 56 60  1  0     0  0
 74 80  1  0     0  0
M  END

><pIC50 value against TTDR00405>
9

><pIC50 value against TTDC00111>
9

$$$$

          11280715572D 1   1.00000     0.00000     0

 73 77  0     1  0            999 V2000
    9.5917   -8.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2500   -9.2667    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3292   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -6.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8417   -9.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -8.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    9.0792   -8.6125    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4167   -7.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0792   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -8.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7792   -8.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -8.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -9.1000    0.0000 C   0  0  1  0  0  0           0  0  0
    8.6917   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250   -5.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5917   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -7.8875    0.0000 S   0  0  0  0  0  0           0  0  0
    5.6625   -7.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7875   -5.8792    0.0000 C   0  0  2  0  0  0           0  0  0
   10.6250   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -9.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -8.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9875   -8.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -8.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -7.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -6.3500    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3792  -10.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7792   -8.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -9.7167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9542   -4.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7000   -5.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7875   -9.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -8.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4000   -5.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917   -9.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3375   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -8.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -9.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917  -10.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4000   -4.8292    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0542   -3.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1625   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792   -3.4500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9167   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792  -10.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9750   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -9.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -9.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6917   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792  -10.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2667   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -8.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -9.2292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  7  1  0     0  0
  6  4  1  0     0  0
  7 11  1  1     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10 15  1  0     0  0
 11 10  1  0     0  0
 12  2  1  0     0  0
 13 20  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 17  1  0     0  0
 17 21  1  0     0  0
 18  8  1  0     0  0
 19 32  1  0     0  0
 20 24  1  0     0  0
 21  6  1  0     0  0
 22 50  2  0     0  0
 23  2  1  0     0  0
 24 29  1  0     0  0
 25  1  1  0     0  0
  8 26  1  1     0  0
 27 28  1  0     0  0
 28 20  1  0     0  0
 29 51  1  0     0  0
 30 19  1  0     0  0
 31 18  1  0     0  0
 32  7  1  0     0  0
 33 27  1  0     0  0
 34 23  1  0     0  0
 35  3  2  0     0  0
 36  5  2  0     0  0
 37 22  1  0     0  0
 38  6  2  0     0  0
 39 10  2  0     0  0
 40 13  2  0     0  0
 41 16  2  0     0  0
 42 25  1  0     0  0
 43 33  1  0     0  0
 44 18  2  0     0  0
 45 27  2  0     0  0
 46 45  1  0     0  0
 47 29  2  0     0  0
 48 34  2  0     0  0
 49 16  1  0     0  0
 50 65  1  0     0  0
 51 31  1  0     0  0
 52 22  1  0     0  0
 53  4  1  0     0  0
 54 49  1  0     0  0
 55 34  1  0     0  0
  9 56  1  1     0  0
 15 57  1  1     0  0
 58 42  1  0     0  0
 59 67  1  0     0  0
 60 12  1  0     0  0
 61 57  1  0     0  0
 62 56  1  0     0  0
 21 63  1  1     0  0
 64 30  1  0     0  0
 65 68  1  0     0  0
 66 49  1  0     0  0
 67 69  1  0     0  0
 68 63  1  0     0  0
 69 70  1  0     0  0
 70 66  1  0     0  0
 71 60  2  0     0  0
 72 64  2  0     0  0
  7 73  1  6     0  0
 42 26  1  0     0  0
 62 53  1  0     0  0
 46 43  2  0     0  0
 30 12  2  0     0  0
 71 72  1  0     0  0
M  END

><pIC50 value against TTDR00405>
9.65757731917779

><pIC50 value against TTDC00111>
9.39794000867204

$$$$

          11280715572D 1   1.00000     0.00000     0

 75 79  0     1  0            999 V2000
    9.5917   -8.7000    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2500   -9.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3292   -8.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -7.0250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8417   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -8.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    9.0792   -8.9417    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4167   -7.5917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0792   -9.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -9.0000    0.0000 N   0  0  0  0  0  0           0  0  0
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    9.6917   -9.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3917   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.7750   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -9.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917  -11.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4000   -5.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4000   -3.1167    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0542   -4.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1625   -8.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792   -3.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4000   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
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  4  9  1  0     0  0
  5  7  1  0     0  0
  6  4  1  0     0  0
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  8  1  1  0     0  0
  9  3  1  0     0  0
 10 15  1  0     0  0
 11 10  1  0     0  0
 12  2  1  0     0  0
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 16 17  1  0     0  0
 17 21  1  0     0  0
 18  8  1  0     0  0
 19 33  1  0     0  0
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 21  6  1  0     0  0
 22 53  2  0     0  0
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 26  1  1  0     0  0
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 29 20  1  0     0  0
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 31 19  1  0     0  0
 32 18  1  0     0  0
 33  7  1  0     0  0
 34 28  1  0     0  0
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 36  3  2  0     0  0
 37  5  2  0     0  0
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 39 22  1  0     0  0
 40  6  2  0     0  0
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 53 68  1  0     0  0
 54 32  1  0     0  0
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 56 23  1  0     0  0
 57  4  1  0     0  0
 58 51  1  0     0  0
 59 35  1  0     0  0
  9 60  1  1     0  0
 15 61  1  1     0  0
 62 44  1  0     0  0
 63 12  1  0     0  0
 64 61  1  0     0  0
 65 60  1  0     0  0
 21 66  1  1     0  0
 67 31  1  0     0  0
 68 71  1  0     0  0
 69 72  1  0     0  0
 70 51  1  0     0  0
 71 66  1  0     0  0
 72 70  1  0     0  0
 73 63  2  0     0  0
 74 67  2  0     0  0
  7 75  1  6     0  0
 44 27  1  0     0  0
 65 57  1  0     0  0
 48 45  2  0     0  0
 31 12  2  0     0  0
 73 74  1  0     0  0
M  END

><pIC50 value against TTDR00405>
7.08092190762393

><pIC50 value against TTDC00111>
8.35654732351381

$$$$

          11280716002D 1   1.00000     0.00000     0

 81 85  0     1  0            999 V2000
    6.5542  -11.0875    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7417  -10.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2917  -10.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417  -10.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750  -11.1667    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2750   -6.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0542   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -7.3292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2750   -5.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8667   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -8.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7375  -11.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0542   -4.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2042  -10.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4417   -9.6000    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7792   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9667   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.7292   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917  -11.1042    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.9625   -1.4667    0.0000 C   0  0  2  0  0  0           0  0  0
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   13.2500   -9.2042    0.0000 N   0  0  0  0  0  0           0  0  0
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   10.1625  -11.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875   -5.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.6917   -8.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -9.5917    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.8375   -9.9042    0.0000 C   0  0  1  0  0  0           0  0  0
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   12.1625   -8.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542  -11.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5042   -7.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8625  -11.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2500  -11.5167    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.7417   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292  -10.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042  -11.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375  -11.9625    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.2167  -12.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -8.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6292   -9.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667  -11.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.9792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9167   -8.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250  -11.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792  -11.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625  -11.9417    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  9  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8 10  1  0     0  0
  9 13  1  0     0  0
 10  7  1  0     0  0
 11 19  1  0     0  0
 12 18  1  0     0  0
 13 11  1  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16 12  1  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19 22  1  0     0  0
 20 42  2  0     0  0
 21 43  2  0     0  0
 22 24  1  0     0  0
 23 26  1  0     0  0
 24 44  1  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27  3  2  0     0  0
 28 20  1  0     0  0
 29 21  1  0     0  0
 30  4  2  0     0  0
 31  5  2  0     0  0
 32  8  2  0     0  0
 33 10  1  0     0  0
 34 12  2  0     0  0
 35 11  2  0     0  0
 18 36  1  1     0  0
 19 37  1  1     0  0
 38 17  2  0     0  0
 39  5  1  0     0  0
 40 23  2  0     0  0
 41 24  2  0     0  0
 42 62  1  0     0  0
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 47  1  1  0     0  0
 48  2  1  0     0  0
 49 23  1  0     0  0
 50 39  1  0     0  0
  9 51  1  1     0  0
 52 33  1  0     0  0
 53 36  1  0     0  0
 54 37  1  0     0  0
 55  7  1  0     0  0
  6 56  1  1     0  0
 14 57  1  1     0  0
 58 51  1  0     0  0
 59 56  1  0     0  0
 60 47  1  0     0  0
 26 61  1  1     0  0
 62 71  1  0     0  0
 63 72  1  0     0  0
 39 64  1  1     0  0
 65 54  2  0     0  0
 66 54  1  0     0  0
 67 52  1  0     0  0
 68 52  2  0     0  0
 69 53  1  0     0  0
 70 53  2  0     0  0
 71 61  1  0     0  0
 72 64  1  0     0  0
 73 70  1  0     0  0
 74 67  2  0     0  0
 75 68  1  0     0  0
 76 65  1  0     0  0
 77 66  2  0     0  0
 78 69  2  0     0  0
 79 73  2  0     0  0
 80 75  2  0     0  0
 81 77  1  0     0  0
 57 60  1  0     0  0
 48 59  1  0     0  0
 81 76  2  0     0  0
 74 80  1  0     0  0
 78 79  1  0     0  0
M  END

><pIC50 value against TTDR00405>
9

><pIC50 value against TTDC00111>
9

$$$$

          11280715572D 1   1.00000     0.00000     0

 91 96  0     1  0            999 V2000
   -2.6125    0.7500    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1208    3.8708    0.0000 N   0  0  3  0  0  0           0  0  0
  -20.4583    6.9542    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9125    1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  -20.4542    8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083    3.0042    0.0000 C   0  0  3  0  0  0           0  0  0
  -21.8917   10.6875    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.5375    3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -0.7458    0.0000 C   0  0  3  0  0  0           0  0  0
  -20.7708   11.6833    0.0000 C   0  0  0  0  0  0           0  0  0
  -11.6292    4.4667    0.0000 C   0  0  2  0  0  0           0  0  0
  -19.2625    6.0708    0.0000 C   0  0  2  0  0  0           0  0  0
  -10.2000    4.9333    0.0000 C   0  0  0  0  0  0           0  0  0
  -21.7542    9.2083    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.9125   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6583    4.4000    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.3000    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.0833    3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
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M  END

><pIC50 value against TTDR00405>
6.84163750790475

><pIC50 value against TTDC00111>
6.84163750790475

$$$$
