
          11280715472D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    7.7917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -2.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5042   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5042   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9875   -1.5250    0.0000 S   0  0  3  0  0  0           0  0  0
    8.5000   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2125   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3542   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -0.7917    0.0000 C   0  0  3  0  0  0           0  0  0
   12.0667   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3542    1.0583    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4917    1.0583    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8125   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2250   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5000   -0.1792    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  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10 29  1  0     0  0
 11  3  1  0     0  0
 12 11  1  0     0  0
 13 12  2  0     0  0
 14 19  1  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 15  1  0     0  0
 19 20  2  0     0  0
 20 12  1  0     0  0
 21 10  2  0     0  0
 22 10  2  0     0  0
 23 18  2  0     0  0
 24 16  2  0     0  0
 25  4  1  0     0  0
 26 16  1  0     0  0
 27 14  1  0     0  0
 28 20  1  0     0  0
 29 33  1  0     0  0
 30 18  1  0     0  0
 31 10  1  0     0  0
 32 26  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
 35 25  1  0     0  0
 36 25  1  0     0  0
 37 32  1  0     0  0
  6  5  2  0     0  0
 17  9  2  0     0  0
 14  7  2  0     0  0
M  END

><pIC50 value against TTDS00008>
10.2076083105017

><pIC50 value against TTDS00007>
7

$$$$

          11290715552D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -2.1830    1.8203    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1842    0.9929    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4693    0.5801    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4711    2.2331    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0445    0.7393    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7558    1.8239    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7497    0.9908    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0346    2.0872    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5296    1.4150    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3219    1.6780    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3166    2.5128    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5210    2.7656    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9924    1.1973    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9954    0.3760    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7816    0.1260    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2624    0.7965    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7731    1.4608    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0873    0.8018    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5044    0.0900    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3293    0.0953    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7464   -0.6165    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7372    0.8124    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3385   -1.3336    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5163   -1.3367    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1085   -2.0529    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5257   -2.7656    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3548   -2.7576    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7589   -2.0409    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2835   -2.0578    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8976    2.2326    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6119    1.8200    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.3267    2.2332    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0389    1.8240    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0429    0.9987    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.3286    0.5841    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6101    0.9950    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7589    0.5887    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0965   -0.6271    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  6  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  6  7  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
 25 29  1  0     0  0
 13 14  2  0     0  0
  1 30  1  0     0  0
  3  7  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  5  9  1  0     0  0
  8  6  1  0     0  0
  7  5  1  0     0  0
 14 15  1  0     0  0
 15 16  2  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
 16 17  1  0     0  0
 34 37  1  0     0  0
 17 13  1  0     0  0
 19 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.29242982390206

><pIC50 value against TTDS00007>
7.35654732351381

$$$$

          11280715462D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    1.9250    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9250    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8333    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.4125    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5250   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1500   -3.6125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3042    3.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875    0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875    3.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 31  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 35  1  0     0  0
 32 22  1  0     0  0
 33 25  1  0     0  0
 34 24  1  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
 37 29  1  0     0  0
 38 30  1  0     0  0
  9  7  1  0     0  0
 18 19  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDS00007>
7.36653154442041

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    2.9883  -11.6924    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8133  -11.6924    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0683  -10.9077    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4008  -10.4227    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7334  -10.9077    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167  -12.4027    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417  -12.4087    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4008   -9.5977    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7760  -10.4868    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4957  -10.8901    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7652   -9.6619    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4491  -13.1261    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4744   -9.2402    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1929   -9.6477    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9015   -9.2267    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8912   -8.4009    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1665   -7.9978    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4608   -8.4212    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0307  -13.8344    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4374  -14.5514    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2633  -14.5578    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6808  -13.8412    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2717  -13.1272    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1529   -7.1729    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1464   -6.3435    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3280   -7.1830    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9779   -7.1675    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.25963731050576

><pIC50 value against TTDS00007>
6.18708664335714

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -3.9639    1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9651    0.4143    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2503    0.0015    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5338    0.4148    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5367    1.2453    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2521    1.6545    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8187    0.0034    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8174   -0.8216    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8238    1.6605    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0669    1.3243    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5172    1.9395    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9324    2.6525    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7387    2.4778    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3036    1.8563    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5312   -1.2352    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2433   -0.8200    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9566   -1.2329    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9558   -2.0588    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2356   -2.4700    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5252   -2.0547    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6420    1.1039    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1566    0.4358    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4943   -0.3160    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3160   -0.3997    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7987    0.2746    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4583    1.0237    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6554   -1.1517    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9375   -1.5583    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3667   -0.7333    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9958   -1.9031    0.0000 F   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 14 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  6  1  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.23657200643706

><pIC50 value against TTDS00007>
6.49485002168009

$$$$

          05080814032D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -4.9982  -20.8730    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1728  -20.8730    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9177  -20.0880    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5855  -19.6028    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.2532  -20.0880    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7692  -21.5837    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9439  -21.5896    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5855  -18.7774    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2098  -19.6669    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4897  -20.0704    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2205  -18.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5363  -22.3074    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5111  -18.4197    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7922  -18.8275    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833  -18.4062    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0936  -17.5800    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8187  -17.1768    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5246  -17.6004    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9549  -23.0160    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5480  -23.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7219  -23.7397    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3041  -23.0228    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7134  -22.3085    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3852  -17.1588    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3255  -16.7415    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8050  -16.4482    0.0000 F   0  0  0  0  0  0           0  0  0
    0.0348  -17.8694    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.8250  -16.3471    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8296  -15.5218    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6503  -16.3525    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1143  -15.9298    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
 17 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDS00007>
6.23657200643706

$$$$

          05080814032D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    7.1823    0.6663    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1811   -0.1606    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8955   -0.5732    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8937    1.0789    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6088    0.6699    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6091   -0.1606    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3990   -0.4171    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3986    0.9268    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8884    0.2513    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6823    0.5082    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6832    1.3428    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8899    1.6014    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3511    0.0237    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3503   -0.8009    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1342   -1.0565    0.0000 S   0  0  0  0  0  0           0  0  0
   12.6196   -0.3899    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1356    0.2777    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8957   -1.3978    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1818   -1.8102    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4633   -2.2155    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5906   -2.5264    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7733   -1.0940    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7534   -1.7961    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 19 22  2  0     0  0
 20 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDS00007>
6.53760200210104

$$$$

  SciTegic01161211232D

 33 35  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
    2.6003    3.7467    0.0000 C   0  0
    3.8969    2.9922    0.0000 C   0  0
    5.1985    3.7378    0.0000 C   0  0
    5.2037    5.2377    0.0000 C   0  0
    6.2450    5.8341    0.0000 Br  0  0
    3.9072    5.9922    0.0000 C   0  0
    2.6056    5.2467    0.0000 C   0  0
    1.5685    5.8503    0.0000 F   0  0
    2.5929    0.7486    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2025   -5.2568    0.0000 C   0  0
   -6.5006   -6.0101    0.0000 N   0  0
   -6.5005   -7.5101    0.0000 C   0  0
   -7.7994   -8.2603    0.0000 C   0  0
   -9.0986   -7.5105    0.0000 N   0  0
  -10.1377   -8.1107    0.0000 C   0  0
   -9.0988   -6.0105    0.0000 C   0  0
   -7.7999   -5.2603    0.0000 C   0  0
    9.0059   -1.1297    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 26  1  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDS00007>
7.52287874528034

$$$$

          11280714572D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    1.9167   -1.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5792   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2417   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917    1.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6375   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -1.8042    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  3  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  7  2  0     0  0
  9 14  2  0     0  0
 10  5  1  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15 13  2  0     0  0
 16 15  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
 25 24  1  0     0  0
  8  6  1  0     0  0
  5  9  1  0     0  0
 23 25  2  0     0  0
 16 21  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDS00007>
6.82102305270683

$$$$

  SciTegic01161211232D

 32 34  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
    2.6003    3.7467    0.0000 C   0  0
    3.8969    2.9922    0.0000 C   0  0
    5.1985    3.7378    0.0000 C   0  0
    5.2037    5.2377    0.0000 C   0  0
    6.2450    5.8341    0.0000 Br  0  0
    3.9072    5.9922    0.0000 C   0  0
    2.6056    5.2467    0.0000 C   0  0
    1.5685    5.8503    0.0000 F   0  0
    2.5929    0.7486    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2025   -5.2568    0.0000 C   0  0
   -6.5006   -6.0101    0.0000 C   0  0
   -6.4983   -7.5109    0.0000 N   0  0
   -7.7087   -8.3751    0.0000 C   0  0
   -7.2400   -9.8000    0.0000 C   0  0
   -5.7400   -9.7946    0.0000 C   0  0
   -5.2817   -8.3663    0.0000 C   0  0
    9.0059   -1.8992    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14  8  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  5  1  0
 19 20  1  0
 20 21  2  0
 21  3  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00007>
7.52287874528034

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    4.1527  -10.9041    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1516  -11.7315    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8664  -12.1444    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8646  -10.4914    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5800  -10.9005    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5807  -11.7273    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2960  -12.1383    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0111  -11.7235    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0063  -10.8936    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2904  -10.4863    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2860   -9.6614    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7158  -10.4760    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4277  -10.0591    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9983   -9.2451    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8206   -9.2415    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4043   -8.5293    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3989   -7.7043    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1160   -7.2861    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1110   -6.4619    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3933   -6.0532    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -6.4747    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6877   -7.2976    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4382  -10.4918    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4380   -9.6668    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7234   -9.2545    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4368  -12.1434    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7226  -11.7304    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0090   -9.6671    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2945   -9.2548    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2993   -8.4296    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5888   -8.0173    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1280   -8.4265    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1298   -9.2524    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5853   -9.6693    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  2 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 25 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  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 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.2518119729938

><pIC50 value against TTDS00007>
6.04095860767891

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    6.2292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -1.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5125   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9417   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625    1.8833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8000    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 15  2  0     0  0
 10  8  1  0     0  0
 11  7  1  0     0  0
 12 13  2  0     0  0
 13 10  1  0     0  0
 14 19  2  0     0  0
 15 23  1  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21  5  1  0     0  0
 22  6  1  0     0  0
 23 10  2  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
 26 21  2  0     0  0
  4  3  1  0     0  0
 14 20  1  0     0  0
 25 22  2  0     0  0
 12  9  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.61978875828839

><pIC50 value against TTDS00007>
6.20760831050175

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.6833   -0.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0292   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1000   -0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8375    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.1208    2.3208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.8375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.5500    1.4958    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  1  1  0     0  0
  6  4  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
 12  6  2  0     0  0
 13  3  2  0     0  0
 14 16  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 20  2  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20 11  1  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
  8 14  2  0     0  0
 12 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.44369749923271

><pIC50 value against TTDS00007>
6.44369749923271

$$$$

          11280715472D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 17  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19  8  1  0     0  0
 20 13  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23 28  1  0     0  0
 24 23  1  0     0  0
 25 23  1  0     0  0
 26  4  1  0     0  0
 27 19  2  0     0  0
 28 15  1  0     0  0
 29 19  1  0     0  0
 30 18  1  0     0  0
 31 22  1  0     0  0
 32 29  1  0     0  0
 33 26  1  0     0  0
 34 26  1  0     0  0
 35 32  1  0     0  0
  2  3  1  0     0  0
 15 12  2  0     0  0
 11 20  1  0     0  0
 24 25  1  0     0  0
 18  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00007>
8.39794000867204

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    3.0422  -19.4792    0.0000 C   0  0
    3.7526  -19.0609    0.0000 C   0  0
    3.0422  -20.3042    0.0000 C   0  0
    3.7469  -18.2359    0.0000 N   0  0
    2.3261  -19.0667    0.0000 C   0  0
    4.4687  -19.4620    0.0000 N   0  0
    2.3261  -20.7167    0.0000 C   0  0
    1.6156  -20.3042    0.0000 C   0  0
    4.4573  -17.8120    0.0000 C   0  0
    1.6156  -19.4792    0.0000 C   0  0
    4.4401  -16.9870    0.0000 C   0  0
    3.7526  -20.7167    0.0000 N   0  0
   -0.5328  -23.1859    0.0000 N   0  0
    5.1448  -16.5745    0.0000 C   0  0
    4.4745  -20.2984    0.0000 C   0  0
    0.8995  -20.7167    0.0000 O   0  0
    5.1734  -18.2245    0.0000 C   0  0
    0.1891  -22.7734    0.0000 C   0  0
    5.8667  -16.9812    0.0000 C   0  0
    0.1776  -21.9542    0.0000 C   0  0  2  0  0  0
    0.8995  -21.5417    0.0000 C   0  0
    3.7183  -16.5917    0.0000 F   0  0
    5.8781  -17.8062    0.0000 C   0  0
    0.8995  -19.0667    0.0000 O   0  0
    6.5886  -16.5573    0.0000 Br  0  0
   -1.2489  -22.7620    0.0000 C   0  0
   -0.5442  -24.0109    0.0000 C   0  0
   -1.2489  -21.9370    0.0000 C   0  0
   -0.5270  -21.5359    0.0000 C   0  0
    0.1891  -19.4792    0.0000 C   0  0
    0.4624  -21.1799    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8 10  2  0
  9  4  1  0
 10  5  1  0
 11  9  1  0
 12  3  1  0
 13 18  1  0
 14 11  2  0
 15 12  2  0
 16  8  1  0
 17  9  2  0
 18 20  1  0
 19 23  2  0
 20 21  1  1
 21 16  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 19  1  0
 26 28  1  0
 27 13  1  0
 28 29  1  0
 29 20  1  0
 30 24  1  0
  8  7  1  0
 15  6  1  0
 14 19  1  0
 13 26  1  0
 20 31  1  6
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

  SciTegic01161211233D

 30 33  0  0  0  0            999 V2000
   -4.5015    1.1010    0.0000 C   0  0
   -4.5026    0.2730    0.0000 C   0  0
   -3.7872   -0.1403    0.0000 C   0  0
   -3.7890    1.5142    0.0000 C   0  0
   -3.0729    1.1047    0.0000 C   0  0
   -3.0722    0.2771    0.0000 C   0  0
   -2.3562   -0.1342    0.0000 N   0  0
   -2.3618    1.5192    0.0000 C   0  0
   -2.3544   -0.9600    0.0000 C   0  0
   -1.6384   -1.3714    0.0000 C   0  0
   -1.6059    1.1901    0.0000 C   0  0
   -1.0577    1.8041    0.0000 N   0  0
   -1.4723    2.5153    0.0000 N   0  0
   -2.2766    2.3406    0.0000 N   0  0
   -0.2358    1.7690    0.0000 C   0  0
    0.1457    1.0354    0.0000 C   0  0
    0.9699    1.0000    0.0000 C   0  0
    1.4136    1.6976    0.0000 C   0  0
    1.0271    2.4321    0.0000 C   0  0
    0.2040    2.4638    0.0000 C   0  0
   -1.6401   -2.1949    0.0000 C   0  0
   -0.9250   -2.6061    0.0000 C   0  0
   -0.2097   -2.1918    0.0000 N   0  0
   -0.2141   -1.3617    0.0000 C   0  0
   -0.9298   -0.9541    0.0000 C   0  0
    2.2387    1.6637    0.0000 O   0  0
    2.6805    2.3613    0.0000 C   0  0
    3.0862    3.0821    0.0000 F   0  0
    3.3894    1.9377    0.0000 F   0  0
    1.9709    2.7837    0.0000 F   0  0
  6  7  1  0
  1  2  2  0
 15 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
  9 10  1  0
 10 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  1  0
 24 25  2  0
 25 10  1  0
  3  6  2  0
 18 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  2  0
 27 29  1  0
 14  8  1  0
 27 30  1  0
M  END

><pIC50 value against TTDS00008>
5.91364016932525

><pIC50 value against TTDS00007>
5.94692155651658

$$$$

          11280715512D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -2.6454   -0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8189   -0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5630    0.7524    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2301    1.2417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8970    0.7524    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7769    1.0050    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1082    0.5209    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5618    1.0033    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3089    1.7898    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5176    1.7908    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3477    0.7481    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3323   -0.7032    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5066   -0.7019    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0997   -1.4161    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9637    1.3016    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2314    2.0681    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7475    1.0406    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3590    1.5934    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1895    2.4030    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3988    2.6570    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7906    2.1067    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8047    2.9573    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.5141   -2.1273    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1078   -2.8369    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7157   -2.8400    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1312   -2.1275    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7184   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 11 15  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
  3  6  1  0     0  0
 19 22  1  0     0  0
  5  1  2  0     0  0
 14 23  2  0     0  0
  8 11  1  0     0  0
 23 24  1  0     0  0
  6  7  1  0     0  0
 24 25  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 26 27  2  0     0  0
 27 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.60205999132796

><pIC50 value against TTDS00007>
6.46852108295774

$$$$

  SciTegic01161211233D

 29 32  0  0  0  0            999 V2000
   -4.6969   -6.2258    0.0000 C   0  0
   -4.6981   -7.0539    0.0000 C   0  0
   -3.9826   -7.4670    0.0000 C   0  0
   -3.9844   -5.8127    0.0000 C   0  0
   -3.2685   -6.2222    0.0000 C   0  0
   -3.2677   -7.0497    0.0000 C   0  0
   -2.5519   -7.4610    0.0000 N   0  0
   -2.5575   -5.8077    0.0000 C   0  0
   -2.5502   -8.2867    0.0000 C   0  0
   -1.8342   -8.6980    0.0000 C   0  0
   -1.8016   -6.1367    0.0000 C   0  0
   -1.2535   -5.5228    0.0000 N   0  0
   -1.6680   -4.8118    0.0000 N   0  0
   -2.4723   -4.9864    0.0000 N   0  0
   -0.4318   -5.5581    0.0000 C   0  0
   -0.0503   -6.2916    0.0000 C   0  0
    0.7738   -6.3268    0.0000 C   0  0
    1.2174   -5.6294    0.0000 C   0  0
    0.8309   -4.8949    0.0000 C   0  0
    0.0080   -4.8632    0.0000 C   0  0
   -1.8359   -9.5213    0.0000 C   0  0
   -1.1208   -9.9325    0.0000 C   0  0
   -0.4056   -9.5182    0.0000 N   0  0
   -0.4100   -8.6882    0.0000 C   0  0
   -1.1257   -8.2807    0.0000 C   0  0
    1.2712   -4.1965    0.0000 C   0  0
    1.6763   -3.4778    0.0000 C   0  0
    1.9803   -4.6195    0.0000 C   0  0
    0.5625   -3.7729    0.0000 C   0  0
 14  8  1  0
  6  7  1  0
  1  2  2  0
 15 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
  9 10  1  0
 10 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  1  0
 24 25  2  0
 25 10  1  0
  3  6  2  0
 19 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 26 28  1  0
 13 14  2  0
 26 29  1  0
M  END

><pIC50 value against TTDS00008>
6.56863623584101

><pIC50 value against TTDS00007>
6.60205999132796

$$$$

          11280715422D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.8417    1.5958    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3125   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0250   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -0.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1292    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    2.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7375   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5500   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8000   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 16  2  0     0  0
 14  5  1  0     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17  1  1  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 14  2  0     0  0
 21 18  1  0     0  0
 22 17  1  0     0  0
 23 19  2  0     0  0
 24 20  1  0     0  0
 25 24  2  0     0  0
 13  6  1  0     0  0
  8  5  2  0     0  0
 25 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDS00007>
6.53760200210104

$$$$

          11280715222D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    3.7542   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.5583    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0417   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417    0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -2.4292    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.6875    1.8208    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7167   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375    2.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4125    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1208    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1250    1.0000    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  1  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12 14  1  0     0  0
 13 23  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 15  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20 17  1  0     0  0
 21 18  2  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  7  6  2  0     0  0
  8  5  2  0     0  0
 12 16  1  0     0  0
 19 20  2  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDS00007>
7.74472749489669

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -4.7622  -18.9479    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9372  -18.9479    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6822  -18.1633    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3497  -17.6783    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.0171  -18.1633    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5338  -19.6583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7088  -19.6642    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3497  -16.8532    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9747  -17.7425    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2548  -18.1457    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9854  -16.9175    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3015  -20.3817    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2763  -16.4957    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5576  -16.9033    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8491  -16.4823    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8593  -15.6564    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5841  -15.2535    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2897  -15.6768    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7198  -21.0901    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3131  -21.8070    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4873  -21.8134    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0698  -21.0968    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4789  -20.3828    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1508  -15.2338    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5695  -15.6361    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2788  -16.0466    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9773  -14.9188    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1665  -16.3559    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9.76955107862173

><pIC50 value against TTDS00007>
6.13667713987954

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.1375   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8500   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8500   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5625   -1.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1375   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -5.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4167   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    1.1875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7042   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -2.5375    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  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10 22  1  0     0  0
 11  7  1  0     0  0
 12 17  2  0     0  0
 13  9  1  0     0  0
 14 12  1  0     0  0
 15 11  1  0     0  0
 16 11  2  0     0  0
 17 16  1  0     0  0
 18 15  2  0     0  0
 19  5  1  0     0  0
 20  8  2  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 13  2  0     0  0
 24 13  1  0     0  0
 25 20  1  0     0  0
  6  4  1  0     0  0
 12 18  1  0     0  0
 25 19  2  0     0  0
 10 21  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.76955107862173

><pIC50 value against TTDS00007>
5.76955107862173

$$$$

          11280715472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.1500   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6292   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0417   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6250   -2.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    2.0500   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8417   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2042   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -0.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9792   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917    0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792    1.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1167    1.4333    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1333   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4125   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1250    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 18  1  0     0  0
  9  6  2  0     0  0
 10 11  1  0     0  0
 11  6  1  0     0  0
 12 20  1  0     0  0
 13  9  1  0     0  0
 14  5  2  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17 16  1  0     0  0
 18 17  2  0     0  0
 19 23  1  0     0  0
 20 10  1  0     0  0
 21  8  1  0     0  0
 22 15  2  0     0  0
 23 24  2  0     0  0
 24 17  1  0     0  0
 25 12  2  0     0  0
 26 12  2  0     0  0
 27  4  1  0     0  0
 28 21  2  0     0  0
 29 21  1  0     0  0
 30 19  1  0     0  0
 31 24  1  0     0  0
 32 12  1  0     0  0
 33 29  1  0     0  0
 34 27  1  0     0  0
 35 27  1  0     0  0
 36 33  1  0     0  0
  2  3  1  0     0  0
 10 13  2  0     0  0
 14 22  1  0     0  0
 19  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.67778070526608

><pIC50 value against TTDS00007>
8.67778070526608

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.7833   -0.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0708   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5000    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.7042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.6458    1.5958    0.0000 Cl  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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 16  2  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 19 17  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.49485002168009

><pIC50 value against TTDS00007>
5.49485002168009

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.5792   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6250   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750    0.4458    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0250   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542    0.4708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.6542    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  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 24  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 28  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 16  1  0     0  0
 22  9  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 22  1  0     0  0
  7 10  1  0     0  0
 15  6  1  0     0  0
 18 13  1  0     0  0
 29 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00007>
6.52287874528034

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    3.1167   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6042   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0250   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1000   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917    0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9542   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9542    2.3333    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0917    2.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3792    0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 16  2  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 17 21  2  0     0  0
 18 10  2  0     0  0
 19  8  1  0     0  0
 20 13  2  0     0  0
 21 22  1  0     0  0
 22 15  2  0     0  0
 23  4  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 18  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 28  1  0     0  0
  2  3  1  0     0  0
 18 12  1  0     0  0
 11 20  1  0     0  0
 17  8  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDS00007>
7.30102999566398

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.2444    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2432   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6712   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526   -0.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4509    0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7397    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993    2.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8165    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2156   -0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0405   -0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0584    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2888   -0.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6913   -0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4414   -1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0182   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7909   -1.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9668   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7539    2.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8567    2.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    0.8240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.08618614761628

><pIC50 value against TTDS00007>
6.82390874094432

$$$$

          11280715062D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    6.2042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -3.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -7.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -4.5792    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11 19  2  0     0  0
 12 10  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17 20  2  0     0  0
 18 22  2  0     0  0
 19 23  1  0     0  0
 20  9  1  0     0  0
 21 17  1  0     0  0
 22 13  1  0     0  0
 23 13  2  0     0  0
 24 14  1  0     0  0
 25 15  2  0     0  0
 26 25  1  0     0  0
  4  3  1  0     0  0
 26 16  2  0     0  0
 21 12  2  0     0  0
 11 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.61978875828839

><pIC50 value against TTDS00007>
6.48148606012211

$$$$

          11280715162D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    2.0542    1.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9417    3.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    3.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250    4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    5.1667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7292    5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625    4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875    5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125    5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8917   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5375    4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.8958    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  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10  9  1  0     0  0
 11 13  1  0     0  0
 12 19  2  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 14  2  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19  6  1  0     0  0
 20 12  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23 16  1  0     0  0
 24 18  1  0     0  0
 25 18  1  0     0  0
 26 27  1  0     0  0
 27 22  2  0     0  0
  4  2  1  0     0  0
 26 21  2  0     0  0
 20 10  2  0     0  0
 15 11  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.33724216831843

><pIC50 value against TTDS00007>
6.59176003468815

$$$$

  Mrv0541 04051115152D          

 18 20  0  0  0  0            999 V2000
   -0.1877   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -1.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    0.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  9  2  2  0  0  0  0
  3  4  1  0  0  0  0
  8  3  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 14 13  1  0  0  0  0
 13 17  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00007>
8.09691001300806

$$$$

          02180811102D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    2.4958    0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3208    0.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5776    1.4341    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9083    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2433    1.4341    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8049   -0.0180    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4685   -0.7713    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9527   -1.4393    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3626    1.6879    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9749    1.1351    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5352    2.4947    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3202    2.7485    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9308    2.1943    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7152    2.4476    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8884    3.2551    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2711    3.8089    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4892    3.5527    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6116   -2.1897    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0950   -2.8573    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9165   -2.7724    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2522   -2.0141    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7668   -1.3497    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6731    3.5100    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2861    2.9579    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
  8 18  2  0     0  0
  3  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22  8  1  0     0  0
  9 11  1  0     0  0
 15 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.06550154875643

><pIC50 value against TTDS00007>
6.65757731917779

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.8375  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -16.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500  -15.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -16.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750  -16.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -17.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -17.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542  -14.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792  -17.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -17.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167  -19.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3667  -14.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875  -15.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -14.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8917  -14.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -18.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -16.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9000  -15.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542  -18.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7250  -18.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292  -19.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167  -14.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625  -16.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542  -19.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417  -18.2417    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  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 11  2  0     0  0
 14  8  1  0     0  0
 15 24  1  0     0  0
 16 12  2  0     0  0
 17  9  2  0     0  0
 18 12  1  0     0  0
 19 22  2  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22 17  1  0     0  0
 23 20  1  0     0  0
 24 29  1  0     0  0
 25 28  1  0     0  0
 26 19  1  0     0  0
 27 21  1  0     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
  8  7  1  0     0  0
 13  6  1  0     0  0
 16 19  1  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDS00007>
6.60205999132796

$$$$

          11280715472D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    2.4000    1.7000    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2375   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4833   -0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1000   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6792    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2167    1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5250   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8833   -0.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1125    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2500    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4000    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1125   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11 15  1  0     0  0
 12  5  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 22  1  0     0  0
 16 21  2  0     0  0
 17 11  2  0     0  0
 18  7  2  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21 18  1  0     0  0
 22 20  2  0     0  0
 23 19  1  0     0  0
 24 11  1  0     0  0
 25  1  1  0     0  0
 26 16  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 16  6  1  0     0  0
  8  5  2  0     0  0
 15 23  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDS00007>
6.67778070526608

$$$$

          11280715502D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -3.6084   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7834   -2.2500    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.5266   -1.4659    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1959   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8609   -1.4659    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1971   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833    0.2594    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7416   -1.2121    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1293   -1.7649    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5689   -0.4053    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4845    1.0844    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3019   -2.5717    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0887   -2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2615   -3.6267    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6488   -4.1805    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8606   -3.9228    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6915   -3.1175    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8161    1.5701    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0722    2.3544    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8973    2.3531    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1509    1.5681    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8204   -4.9875    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6050   -5.2424    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2073   -5.5395    0.0000 C   0  0  0  0  0  0           0  0  0
  9 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  3  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 11 18  1  0     0  0
  3  4  2  0     0  0
  8  9  1  0     0  0
  4  5  1  0     0  0
  8 10  2  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 11  2  0     0  0
  5  1  2  0     0  0
 15 22  1  0     0  0
  7 11  1  0     0  0
 22 23  1  0     0  0
  1  2  1  0     0  0
 22 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.79317412396815

><pIC50 value against TTDS00007>
5.19314197048118

$$$$

          11280715502D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.2333  -21.2709    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0583  -21.2709    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3151  -20.4867    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6458  -20.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9808  -20.4867    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6445  -19.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3584  -18.7614    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1001  -20.2329    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7124  -20.7858    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2727  -19.4262    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3571  -17.9364    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5398  -21.5925    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7530  -21.8416    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5802  -22.6475    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1929  -23.2014    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9811  -22.9437    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1502  -22.1384    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0736  -17.5231    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0727  -16.6989    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3571  -16.2866    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6409  -16.7047    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6453  -17.5275    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750  -23.9958    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7583  -24.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792  -23.7784    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7711  -24.2123    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  3  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
 11 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22 11  1  0     0  0
  7 11  1  0     0  0
 15 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
  9 12  1  0     0  0
 23 25  1  0     0  0
  4  6  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.13667713987954

><pIC50 value against TTDS00007>
6.14266750356873

$$$$

  SciTegic01161211273D

 37 40  0  0  0  0            999 V2000
   17.2898  -12.7010    0.0000 N   0  0
   17.5320  -11.9158    0.0000 C   0  0
   17.8463  -13.3005    0.0000 C   0  0
   11.1661  -18.2226    0.0000 C   0  0
   11.1650  -19.0441    0.0000 C   0  0
   11.8840  -19.4540    0.0000 C   0  0
   11.8821  -17.8083    0.0000 C   0  0
   12.5884  -18.2188    0.0000 C   0  0
   12.5887  -19.0442    0.0000 C   0  0
   13.3753  -19.2960    0.0000 N   0  0
   13.8569  -18.6355    0.0000 C   0  0
   13.3749  -17.9620    0.0000 C   0  0
   14.6804  -18.6397    0.0000 O   0  0
   13.6291  -17.1771    0.0000 C   0  0
   13.0748  -16.5624    0.0000 C   0  0
   13.3297  -15.7826    0.0000 C   0  0
   12.7762  -15.1727    0.0000 C   0  0
   11.9711  -15.3471    0.0000 C   0  0
   11.7181  -16.1282    0.0000 C   0  0
   12.2689  -16.7434    0.0000 C   0  0
   14.4332  -17.0070    0.0000 N   0  0
   14.6875  -16.2177    0.0000 C   0  0
   15.4818  -16.0453    0.0000 C   0  0
   15.7362  -15.2569    0.0000 C   0  0
   15.1861  -14.6457    0.0000 C   0  0
   14.3781  -14.8240    0.0000 C   0  0
   14.1278  -15.6077    0.0000 C   0  0
   10.4465  -19.4629    0.0000 C   0  0
    9.7230  -19.0537    0.0000 O   0  0
   10.4468  -20.2864    0.0000 O   0  0
    9.0105  -19.4677    0.0000 C   0  0
   15.4353  -13.8591    0.0000 N   0  0
   16.2383  -13.6705    0.0000 C   0  0
   14.8726  -13.2481    0.0000 C   0  0
   16.4894  -12.8839    0.0000 C   0  0
   15.1129  -12.4660    0.0000 C   0  0
   14.0696  -13.4367    0.0000 O   0  0
  1  3  1  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 20 15  1  0
  6  9  2  0
 14 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
 12  8  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 11 13  2  0
 26 27  2  0
 27 22  1  0
  8  7  2  0
  5 28  1  0
 12 14  2  0
 28 29  1  0
  7  4  1  0
 28 30  2  0
 14 15  1  0
 29 31  1  0
  8  9  1  0
 25 32  1  0
 15 16  2  0
 32 33  1  0
 32 34  1  0
 16 17  1  0
 33 35  1  0
  4  5  2  0
 34 36  1  0
 17 18  2  0
 34 37  2  0
 35  1  1  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDS00007>
7.45593195564972

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -4.0919  -18.5569    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3755  -18.1435    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3784  -17.3130    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0937  -16.9039    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0991  -16.0817    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3842  -15.6677    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3863  -14.8435    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1025  -14.4323    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8181  -14.8514    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8125  -15.6742    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5938  -18.3988    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8068  -18.1440    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8070  -17.3161    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5952  -17.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0874  -17.7335    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8525  -16.2780    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1061  -13.6073    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3934  -13.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6772  -13.6011    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3970  -12.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9645  -13.1855    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2517  -13.5987    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5395  -13.1838    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5426  -12.3580    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2639  -11.9487    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9731  -12.3660    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1766  -13.5936    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0902  -19.3796    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3758  -19.7922    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875  -14.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5877  -12.8784    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2311  -14.3108    0.0000 F   0  0  0  0  0  0           0  0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 23 27  1  0     0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
  1 28  1  0     0  0
 11 12  1  0     0  0
 27 30  1  0     0  0
 13 14  1  0     0  0
 27 31  1  0     0  0
 14 15  2  0     0  0
 27 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDS00007>
7.79588001734407

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.4458    0.9583    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0208    0.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    1.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2167   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    0.9583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5958   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    0.7625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.3083    0.9458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9375   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083   -0.7167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3667   -1.7042    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  3  2  0     0  0
 14 16  2  0     0  0
 15  5  2  0     0  0
 16 15  1  0     0  0
 17 20  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20 11  2  0     0  0
 21 14  1  0     0  0
 22 17  1  0     0  0
 14  8  1  0     0  0
 17 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.33724216831843

><pIC50 value against TTDS00007>
6.33724216831843

$$$$

  SciTegic01161211242D

 31 33  0  0  0  0            999 V2000
    0.8494   -5.5465    0.0000 Cl  0  0
    6.3284   -5.2953    0.0000 C   0  0
    7.1952   -5.7940    0.0000 O   0  0
    8.0605   -5.2928    0.0000 C   0  0
    8.9284   -5.7905    0.0000 C   0  0
    9.7976   -5.2928    0.0000 C   0  0
   10.6643   -5.7917    0.0000 C   0  0
   10.6642   -6.7917    0.0000 N   0  0
   11.5302   -7.2917    0.0000 C   0  0
   11.5315   -8.2918    0.0000 C   0  0
   12.3954   -8.7956    0.0000 C   0  0
   13.2667   -8.2943    0.0000 C   0  0
   14.1304   -8.7982    0.0000 Br  0  0
   13.2741   -7.2892    0.0000 C   0  0
   12.4015   -6.7905    0.0000 C   0  0
   12.4000   -5.7905    0.0000 F   0  0
   11.5353   -5.2905    0.0000 N   0  0
   11.5340   -4.2849    0.0000 C   0  0
   10.6617   -3.7805    0.0000 N   0  0
    9.7963   -4.2872    0.0000 C   0  0
    8.9284   -3.7793    0.0000 C   0  0
    8.0605   -4.2872    0.0000 C   0  0
    7.1930   -3.7897    0.0000 O   0  0
    6.3284   -4.2922    0.0000 C   0  0
    5.4609   -3.7948    0.0000 C   0  0
    4.5978   -4.2999    0.0000 C   0  0
    3.7258   -3.7998    0.0000 C   0  0
    3.7169   -2.7947    0.0000 N   0  0
    2.8494   -2.2973    0.0000 C   0  0
    4.5889   -2.2947    0.0000 C   0  0
    5.4609   -2.7948    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4 22  2  0
  4  5  1  0
  5  6  2  0
  6 20  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 15  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 31  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

  SciTegic12011113442D

 39 43  0  0  0  0            999 V2000
    1.0382  -17.9600    0.0000 C   0  0
    1.0372  -18.7894    0.0000 C   0  0
    1.7541  -19.2067    0.0000 C   0  0
    2.4722  -18.7891    0.0000 C   0  0
    2.4699  -17.9572    0.0000 C   0  0
    1.7527  -17.5494    0.0000 C   0  0
    3.1855  -17.5424    0.0000 C   0  0
    3.9428  -17.8706    0.0000 C   0  0
    4.4921  -17.2528    0.0000 C   0  0
    4.0773  -16.5373    0.0000 N   0  0
    3.2685  -16.7150    0.0000 N   0  0
    5.3153  -17.3359    0.0000 N   0  0
    5.6567  -18.0909    0.0000 C   0  0
    5.1714  -18.7628    0.0000 O   0  0
    6.4809  -18.0891    0.0000 C   0  0
    6.8912  -18.8049    0.0000 C   0  0
    7.7147  -18.8034    0.0000 C   0  0
    8.1277  -18.0876    0.0000 C   0  0
    7.7080  -17.3719    0.0000 C   0  0
    6.8858  -17.3769    0.0000 C   0  0
    0.3251  -17.5469    0.0000 N   0  0
   -0.3893  -17.9579    0.0000 S   0  0
   -1.1025  -17.5447    0.0000 C   0  0
   -1.0987  -16.7216    0.0000 C   0  0
   -1.8111  -16.3085    0.0000 C   0  0
   -2.5264  -16.7195    0.0000 C   0  0
   -2.5251  -17.5480    0.0000 C   0  0
   -1.8122  -17.9573    0.0000 C   0  0
    0.0199  -18.6684    0.0000 O   0  0
   -0.8043  -18.6684    0.0000 O   0  0
    8.9519  -18.0847    0.0000 N   0  0
    9.3641  -18.8014    0.0000 C   0  0
   10.1846  -18.8004    0.0000 C   0  0
   10.5981  -18.0870    0.0000 N   0  0
   10.1847  -17.3729    0.0000 C   0  0
    9.3579  -17.3722    0.0000 C   0  0
   11.4223  -18.0873    0.0000 C   0  0
   -3.2401  -16.3073    0.0000 O   0  0
   -3.9540  -16.7192    0.0000 C   0  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 17 18  2  0
 26 38  1  0
  4  5  1  0
 38 39  1  0
M  END

><pIC50 value against TTDS00008>
6.79588001734407

><pIC50 value against TTDS00007>
6.3767507096021

$$$$

  SciTegic09141216172D

 30 33  0  0  0  0            999 V2000
   -2.9151   -3.0217    0.0000 C   0  0
   -3.6296   -3.4342    0.0000 C   0  0
   -4.3441   -3.0217    0.0000 N   0  0
   -5.0585   -3.4342    0.0000 C   0  0
   -4.3441   -2.1967    0.0000 C   0  0
   -3.6296   -1.7842    0.0000 C   0  0
   -2.9151   -2.1967    0.0000 C   0  0
   -2.2006   -1.7842    0.0000 C   0  0
   -2.2006   -0.9592    0.0000 O   0  0
   -1.4862   -0.5467    0.0000 C   0  0
   -0.7717   -0.9592    0.0000 C   0  0
   -1.4862    0.2783    0.0000 C   0  0
   -2.2006    0.6908    0.0000 O   0  0
   -2.2006    1.5158    0.0000 C   0  0
   -0.7717    0.6908    0.0000 C   0  0
   -0.0572    0.2783    0.0000 C   0  0
   -0.0572   -0.5467    0.0000 C   0  0
    0.6572   -0.9592    0.0000 N   0  0
    1.3717   -0.5467    0.0000 C   0  0
    1.3717    0.2783    0.0000 N   0  0
    0.6572    0.6908    0.0000 C   0  0
    0.6572    1.5158    0.0000 N   0  0
    1.3717    1.9283    0.0000 C   0  0
    2.0862    1.5158    0.0000 C   0  0
    2.8007    1.9283    0.0000 C   0  0
    2.8007    2.7533    0.0000 C   0  0
    3.5151    3.1658    0.0000 Br  0  0
    2.0862    3.1658    0.0000 C   0  0
    1.3717    2.7533    0.0000 C   0  0
    0.6572    3.1658    0.0000 F   0  0
  1  2  1  0
  1  7  1  0
  2  3  1  0
  4  3  1  0
  5  3  1  0
  6  5  1  0
  6  7  1  0
  8  7  1  0
  8  9  1  0
 10  9  1  0
 11 10  2  0
 12 10  1  0
 17 11  1  0
 12 13  1  0
 15 12  2  0
 14 13  1  0
 16 15  1  0
 17 16  1  0
 16 21  2  0
 17 18  2  0
 19 18  1  0
 19 20  2  0
 21 20  1  0
 21 22  1  0
 23 22  1  0
 24 23  2  0
 29 23  1  0
 25 24  1  0
 25 26  2  0
 27 26  1  0
 28 26  1  0
 28 29  2  0
 29 30  1  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDS00007>
7.65757731917779

$$$$

          02180811102D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    3.1765  -22.4275    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4335  -21.6430    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7638  -21.1560    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6609  -23.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3243  -23.8495    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8086  -24.5178    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2187  -21.3890    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8314  -21.9422    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3915  -20.5819    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1769  -20.3279    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7878  -20.8824    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5725  -20.6290    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7458  -19.8211    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1282  -19.2671    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3459  -19.5234    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4674  -25.2686    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9510  -25.9365    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7729  -25.8514    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1089  -25.0929    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6231  -24.4282    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3511  -22.4275    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0988  -21.6440    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5332  -19.5669    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2516  -19.3349    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7868  -20.3524    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3493  -18.7622    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 12 13  2  0     0  0
  5  6  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  2  7  1  0     0  0
  6 16  2  0     0  0
  3 22  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
 21  1  1  0     0  0
 18 19  1  0     0  0
  7  9  1  0     0  0
 19 20  2  0     0  0
 20  6  1  0     0  0
  1  4  1  0     0  0
  9 10  1  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 23 24  1  0     0  0
 13 23  1  0     0  0
  4  5  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.32790214206428

><pIC50 value against TTDS00007>
6.10237290870956

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.7833    0.0333    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0708   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.4042    0.0000 C   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
   -1.5083    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.7458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.8458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.9375    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -1.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.6583    0.0333    0.0000 Br  0  0  0  0  0  0           0  0  0
   -1.5083    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375    1.2708    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12  3  2  0     0  0
 13 16  2  0     0  0
 14  5  1  0     0  0
 15 11  2  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 15  1  0     0  0
 19  6  2  0     0  0
 20 19  1  0     0  0
 21 20  2  0     0  0
 15 21  1  0     0  0
 10 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.60205999132796

><pIC50 value against TTDS00007>
6.60205999132796

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    0.5250   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5000   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5833   -2.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7958   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3542   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542    0.9958    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4917    1.0000    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7875   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2458   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  6  2  0     0  0
  9 16  1  0     0  0
 10  5  2  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14  6  1  0     0  0
 15 12  1  0     0  0
 16 15  2  0     0  0
 17 21  1  0     0  0
 18  8  1  0     0  0
 19  9  1  0     0  0
 20 11  2  0     0  0
 21 22  2  0     0  0
 22 15  1  0     0  0
 23  4  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 18  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 28  1  0     0  0
  2  3  1  0     0  0
 13 18  2  0     0  0
 10 20  1  0     0  0
 17  9  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.16749108729376

><pIC50 value against TTDS00007>
8.16749108729376

$$$$

          05080814032D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    8.7731  -15.4876    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7720  -16.3146    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4864  -16.7272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4846  -15.0751    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1996  -15.4840    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1998  -16.3146    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9899  -16.5711    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9895  -15.2272    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792  -15.9027    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2731  -15.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2740  -14.8112    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4806  -14.5526    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9420  -16.1303    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9411  -16.9549    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7251  -17.2105    0.0000 S   0  0  0  0  0  0           0  0  0
   14.2105  -16.5439    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7265  -15.8763    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4866  -17.5517    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7727  -17.9642    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0585  -17.5521    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3444  -17.9646    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6302  -17.5525    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.35654732351381

><pIC50 value against TTDS00007>
6.56863623584101

$$$$

          11280715512D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -3.2690  -14.5878    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4424  -14.5878    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1864  -13.8019    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8536  -13.3126    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5207  -13.8019    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4001  -13.5492    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7313  -14.0335    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0611  -13.5510    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3141  -12.7643    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1407  -12.7633    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7249  -13.8062    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9556  -15.2578    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1298  -15.2565    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7227  -15.9709    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3410  -13.2527    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8549  -12.4860    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1251  -13.5136    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7366  -12.9608    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5671  -12.1510    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7762  -11.8969    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1679  -12.4474    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1825  -11.5965    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.1372  -16.6822    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7309  -17.3920    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0928  -17.3951    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5084  -16.6824    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0955  -15.9715    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3308  -16.6832    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5011  -18.1090    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 11 15  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
  3  6  1  0     0  0
 19 22  1  0     0  0
  5  1  2  0     0  0
 14 23  2  0     0  0
  8 11  1  0     0  0
 23 24  1  0     0  0
  6  7  1  0     0  0
 24 25  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 26 27  2  0     0  0
 27 14  1  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
 25 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.73048705578208

><pIC50 value against TTDS00007>
5.48017200622428

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.7833   -0.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0708   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.6458    1.5958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0667    0.7708    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  1  1  0     0  0
  6  4  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  3  2  0     0  0
 11  6  2  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21  6  1  0     0  0
 18 16  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.21467016498923

><pIC50 value against TTDS00007>
6.21467016498923

$$$$

          11280715492D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    0.0456  -18.9610    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7620  -18.5477    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7591  -17.7172    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0438  -17.3080    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6693  -18.5482    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6669  -17.7226    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3796  -17.3096    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0951  -17.7211    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0934  -18.5498    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3801  -18.9590    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3783  -16.4846    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0921  -16.0709    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0883  -15.2450    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8013  -14.8314    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5174  -15.2428    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5161  -16.0721    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8026  -16.4819    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2318  -14.8301    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.3725  -14.8348    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4699  -17.3033    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4668  -16.4783    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4747  -18.9595    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1885  -18.5459    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9036  -18.9573    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6175  -18.5437    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3326  -18.9551    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0464  -18.5414    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3339  -19.7801    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7574  -18.9543    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4707  -18.5414    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4699  -17.7155    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7497  -17.3043    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0393  -17.7196    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1831  -17.3009    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8917  -16.8833    0.0000 N   0  3  0  0  0  0           0  0  0
    8.6042  -16.4667    0.0000 N   0  5  0  0  0  0           0  0  0
    4.3220  -17.3121    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7455  -16.4793    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1856  -18.9531    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7568  -19.7793    0.0000 F   0  0  0  0  0  0           0  0  0
 13 19  1  0     0  0
  4  6  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  3 20  1  0     0  0
 10  5  1  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  2 22  1  0     0  0
  7 11  1  0     0  0
 23 24  1  0     0  0
  5  1  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 26 28  2  0     0  0
  2  3  1  0     0  0
 27 29  2  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
 32 33  2  0     0  0
 33 27  1  0     0  0
 15 16  1  0     0  0
 31 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 16 17  2  0     0  0
 35 36  2  0     0  0
 17 12  1  0     0  0
 33 37  1  0     0  0
  3  4  2  0     0  0
 32 38  1  0     0  0
 15 18  1  0     0  0
 30 39  1  0     0  0
  8  9  1  0     0  0
 29 40  1  0     0  0
M  CHG  2  35   1  36  -1
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00007>
5.38721614328026

$$$$

          11280715532D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
   -5.1714  -20.1434    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1728  -20.9709    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4598  -21.3838    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4617  -19.7306    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7437  -20.1393    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7431  -20.9663    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9564  -21.2214    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9573  -19.8834    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4764  -20.5508    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6930  -20.2997    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6897  -19.4770    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4711  -19.2197    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0275  -20.7873    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0331  -21.6085    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2495  -21.8665    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2381  -21.2009    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2442  -20.5317    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0631  -21.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8878  -21.3824    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5993  -20.9618    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.6087  -20.1441    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3231  -19.7243    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0321  -20.1334    0.0000 N   0  0  3  0  0  0           0  0  0
   -8.0373  -20.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3215  -21.3725    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.7490  -19.7184    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4728  -21.9203    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2977  -21.9235    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7075  -22.6396    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7130  -21.2106    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5325  -22.6428    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9406  -23.3594    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7648  -23.3629    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1809  -22.6496    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7668  -21.9312    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9439  -21.9311    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1741  -24.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5778  -24.7862    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8905  -23.6700    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4633  -24.4979    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 37 38  1  0     0  0
  8  9  2  0     0  0
 37 39  1  0     0  0
 16 18  1  0     0  0
 37 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.46852108295774

><pIC50 value against TTDS00007>
6.06398920428479

$$$$

          11280715502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.7820   -8.9674    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7808   -9.7948    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4957  -10.2078    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2122   -9.7943    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2093   -8.9638    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4939   -8.5546    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9223   -8.5485    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6384   -8.9584    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9191   -7.7234    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6322   -7.3082    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3435   -7.7216    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0559   -7.3071    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0533   -6.4811    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3322   -6.0715    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6226   -6.4884    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9273  -10.2058    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9286  -11.0308    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2656  -11.5185    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5297  -12.3140    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3444  -12.3041    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8982  -12.9152    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7043  -12.7412    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9566  -11.9560    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4029  -11.3450    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5967  -11.5190    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7657   -6.0650    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4755   -5.6463    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1834   -6.7766    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3488   -5.3530    0.0000 C   0  0  0  0  0  0           0  0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  7  9  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 25 17  1  0     0  0
  4  5  2  0     0  0
  9 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 12  2  0     0  0
 20 25  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
  6  1  2  0     0  0
 13 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 26 28  1  0     0  0
 13 14  2  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.2839966563652

><pIC50 value against TTDS00007>
6.11918640771921

$$$$

          11280715472D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.6417    1.4083    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4792   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.1333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8583   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708    1.2333    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.0083   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3583    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6833    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9458   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6 10  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11 14  1  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14 15  1  0     0  0
 15 12  2  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 23  2  0     0  0
 19 11  2  0     0  0
 20 13  1  0     0  0
 21  8  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 24  1  1  0     0  0
 25 18  1  0     0  0
 26 12  1  0     0  0
 27 28  1  0     0  0
 28 26  2  0     0  0
 29 25  1  0     0  0
 30 24  1  0     0  0
 18  6  1  0     0  0
  7  4  2  0     0  0
 27 14  2  0     0  0
 20 22  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDS00007>
6.58502665202918

$$$$

  CDK    9/16/09,10:1

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.4776   -9.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -8.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -8.9771    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -8.1701    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -9.8208    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1696  -14.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9222  -13.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984  -13.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6765  -12.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840  -11.8978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509  -12.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801  -11.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4101  -12.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2356  -12.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6606  -11.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088  -10.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7056   -9.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792   -9.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578  -10.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594  -11.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4860  -11.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066  -11.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5061  -10.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6763  -10.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2551  -11.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8350  -14.1063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4986  -14.5972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  1  0  0  0  0 
  7 13  1  0  0  0  0 
  2  5  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27  6  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6  7  2  0  0  0  0 
 12 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8 26  2  0  0  0  0 
 17 18  2  0  0  0  0 
 26 27  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1  2  1  0  0  0  0 
 22 23  2  0  0  0  0 
  9 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
  2  4  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 15  1  0  0  0  0 
 18  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.33724216831843

><pIC50 value against TTDS00007>
5.9100948885606

$$$$

          11280715472D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  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 14  1  0     0  0
  8  1  1  0     0  0
  9  5  2  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  8  2  0     0  0
 13 11  1  0     0  0
 14 13  2  0     0  0
 15 19  1  0     0  0
 16  7  1  0     0  0
 17 12  1  0     0  0
 18 10  2  0     0  0
 19 21  2  0     0  0
 20  8  1  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
 23  4  1  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 15  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
  2  3  1  0     0  0
 22 17  2  0     0  0
  9 18  1  0     0  0
 15  7  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.11350927482752

><pIC50 value against TTDS00007>
7.04095860767891

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.0414  -28.9921    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8671  -28.9921    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1223  -28.2068    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4543  -27.7214    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7863  -28.2068    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2709  -29.7031    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0966  -29.7090    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4543  -26.8957    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8305  -27.7856    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5510  -28.1892    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8198  -26.9600    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5043  -30.4270    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5295  -26.5379    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0856  -31.1360    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4926  -31.8535    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3191  -31.8599    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7370  -31.1428    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3276  -30.4282    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2498  -26.9414    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2560  -27.7641    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9756  -28.1676    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9528  -26.5158    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6728  -26.9156    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6874  -27.7430    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4788  -27.9849    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9535  -27.3070    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4553  -26.6462    0.0000 O   0  0  0  0  0  0           0  0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 12  1  0     0  0
  3  9  1  0     0  0
 13 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 21 24  2  0     0  0
  5  1  2  0     0  0
 23 22  2  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
  9 11  1  0     0  0
  1  2  1  0     0  0
  7 12  1  0     0  0
  2  6  1  0     0  0
 11 13  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.13076828026902

><pIC50 value against TTDS00007>
6.18708664335714

$$$$

          11280715502D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   -3.5917   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7667   -2.0917    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.5099   -1.3076    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1792   -0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8442   -1.3076    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1805    0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4666    0.4178    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7249   -1.0537    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1126   -1.6066    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5523   -0.2470    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4679    1.2428    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2852   -2.4133    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0720   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2448   -3.4684    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6321   -4.0222    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8439   -3.7645    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6748   -2.9592    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8037   -4.8291    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.7994    1.7285    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0556    2.5127    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8806    2.5115    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1342    1.7264    0.0000 C   0  0  0  0  0  0           0  0  0
  7 11  1  0     0  0
  1  2  1  0     0  0
  9 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  3  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
 15 18  1  0     0  0
 11 19  1  0     0  0
  8  9  1  0     0  0
  4  5  1  0     0  0
  8 10  2  0     0  0
  5  1  2  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 11  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.73282827159699

><pIC50 value against TTDS00007>
5.33724216831843

$$$$

          11280715502D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   11.4027    0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4016   -0.0732    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1164   -0.4860    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8328   -0.0727    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8300    0.7578    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1146    1.1670    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5429    1.1730    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2589    0.7632    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5398    1.9980    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2527    2.4132    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9639    1.9998    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9527    3.6498    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2432    3.2330    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5480   -0.4841    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5492   -1.3091    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8341   -1.7211    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2669   -2.5395    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2624   -1.7166    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3769   -3.7642    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5507   -2.9575    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8361   -2.5436    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2224   -3.0966    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5599   -3.8504    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6737    3.2402    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6743    2.4159    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3866    3.6555    0.0000 Br  0  0  0  0  0  0           0  0  0
  6  1  2  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
  1  2  1  0     0  0
  4 14  1  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
 16 21  2  0     0  0
  7  8  2  0     0  0
 20 17  1  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
 20 21  1  0     0  0
  7  9  1  0     0  0
  4  5  2  0     0  0
  9 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
 19 20  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 11 25  2  0     0  0
  5  6  1  0     0  0
 24 12  2  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.42021640338319

><pIC50 value against TTDS00007>
6.11350927482752

$$$$

  SciTegic01161211233D

 39 43  0  0  0  0            999 V2000
    2.9410   -2.9380    0.0000 C   0  0
    2.9397   -3.7607    0.0000 C   0  0
    3.6588   -4.1756    0.0000 C   0  0
    3.6567   -2.5276    0.0000 C   0  0
    4.3674   -2.9341    0.0000 C   0  0
    4.3677   -3.7608    0.0000 C   0  0
    5.1549   -4.0157    0.0000 N   0  0
    5.6380   -3.3560    0.0000 C   0  0
    5.1545   -2.6832    0.0000 C   0  0
    6.4626   -3.3602    0.0000 O   0  0
    5.4119   -1.8931    0.0000 C   0  0
    4.8552   -1.2798    0.0000 C   0  0
    5.1087   -0.4948    0.0000 C   0  0
    4.5529    0.1137    0.0000 C   0  0
    3.7514   -0.0628    0.0000 C   0  0
    3.4953   -0.8446    0.0000 C   0  0
    4.0484   -1.4585    0.0000 C   0  0
    6.2125   -1.7209    0.0000 N   0  0
    6.4699   -0.9308    0.0000 C   0  0
    7.2650   -0.7607    0.0000 C   0  0
    7.5226    0.0284    0.0000 C   0  0
    6.9701    0.6382    0.0000 C   0  0
    6.1611    0.4577    0.0000 C   0  0
    5.9122   -0.3223    0.0000 C   0  0
    2.2214   -4.1846    0.0000 C   0  0
    1.4980   -3.7704    0.0000 O   0  0
    2.2217   -5.0092    0.0000 O   0  0
    0.7856   -4.1895    0.0000 C   0  0
    7.2192    1.4225    0.0000 N   0  0
    8.0229    1.5989    0.0000 C   0  0
    8.2721    2.3831    0.0000 C   0  0
    8.5776    0.9910    0.0000 O   0  0
    9.0758    2.5594    0.0000 N   0  0
    9.6324    1.9460    0.0000 C   0  0
   10.4330    2.1197    0.0000 C   0  0
   10.6863    2.9029    0.0000 N   0  0
   10.1324    3.5129    0.0000 C   0  0
    9.3254    3.3395    0.0000 C   0  0
   11.4910    3.0764    0.0000 C   0  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 30 31  1  0
 14 15  2  0
 30 32  2  0
  5  4  2  0
 31 33  1  0
 33 34  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 11 18  1  0
 36 39  1  0
M  END

><pIC50 value against TTDS00008>
7.08092190762393

><pIC50 value against TTDS00007>
6.55595520408192

$$$$

          11280715472D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    3.1167   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -1.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3875   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6042   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -2.3500    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8042   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8042   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2375    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1000   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917    0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7333   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -2.5667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0708   -1.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3500    0.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9542   -0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9542    2.3333    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0917    2.3375    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9583   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792    0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3 11  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13  7  2  0     0  0
 14 19  1  0     0  0
 15  8  2  0     0  0
 16  5  1  0     0  0
 17  8  1  0     0  0
 18 17  1  0     0  0
 19 18  2  0     0  0
 20 23  1  0     0  0
 21 14  1  0     0  0
 22 16  2  0     0  0
 23 24  2  0     0  0
 24 18  1  0     0  0
 25 10  2  0     0  0
 26 10  2  0     0  0
 27  4  1  0     0  0
 28  4  1  0     0  0
 29  6  1  0     0  0
 30 21  2  0     0  0
 31 21  1  0     0  0
 32 20  1  0     0  0
 33 24  1  0     0  0
 34 10  1  0     0  0
 35 31  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 38 35  1  0     0  0
  2  5  1  0     0  0
  3 12  2  0     0  0
 15 22  1  0     0  0
 20 14  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.56863623584101

><pIC50 value against TTDS00007>
7.56863623584101

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -1.8223   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8234   -5.1398    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1086   -5.5527    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1104   -3.8997    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3950   -4.3088    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3948   -5.1399    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3957   -5.3965    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3953   -4.0518    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8853   -4.7278    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6796   -4.4706    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6805   -3.6357    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8867   -3.3770    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3488   -4.9555    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3479   -5.7805    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1323   -6.0362    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6180   -5.3693    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1337   -4.7014    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1084   -6.3777    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8227   -6.7904    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8225   -7.6154    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4430   -5.3701    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -6.0811    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -6.0811    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7388   -6.7962    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5630   -6.7966    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9764   -6.0816    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5594   -5.3647    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7366   -5.3679    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5373   -6.3781    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2517   -6.7908    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9663   -6.3785    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2515   -7.6158    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6806   -6.7912    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3952   -6.3789    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 16 21  1  0     0  0
  5  6  1  0     0  0
 21 22  3  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
 14 15  1  0     0  0
 32 34  2  0     0  0
 15 16  1  0     0  0
 33 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.58004425151024

><pIC50 value against TTDS00007>
6.8153085691824

$$$$

          05080814032D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   12.9194  -20.5170    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7452  -20.5170    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0004  -19.7316    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3323  -19.2461    0.0000 N   0  0  3  0  0  0           0  0  0
   12.6643  -19.7316    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1490  -21.2281    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9748  -21.2339    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3323  -18.4203    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7086  -19.3103    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4292  -19.7140    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6980  -18.4846    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3825  -21.9520    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4077  -18.0624    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1271  -18.4703    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8363  -18.0489    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8260  -17.2222    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1005  -16.8189    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3943  -17.2427    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9638  -22.6611    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3708  -23.3787    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1974  -23.3851    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6154  -22.6678    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2059  -21.9532    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5352  -16.7992    0.0000 Cl  0  0  0  0  0  0           0  0  0
  7 12  1  0     0  0
  2  6  1  0     0  0
 11 13  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.78251605578609

><pIC50 value against TTDS00007>
6.60205999132796

$$$$

          11280714502D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    4.3500  -15.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667  -14.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3500  -15.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625  -14.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292  -14.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875  -15.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292  -16.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792  -13.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125  -15.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125  -15.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667  -13.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667  -16.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792  -13.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917  -15.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000  -14.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042  -13.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417  -13.0667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4125  -13.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917  -14.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917  -16.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292  -13.0417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2667  -17.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917  -16.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667  -16.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750  -15.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500  -17.8625    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  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15  8  2  0     0  0
 16 18  2  0     0  0
 17 11  1  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 20  1  0     0  0
 24 23  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
  7 10  1  0     0  0
 14  6  1  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDS00007>
7.39794000867204

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   -2.7745  -14.6895    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7757  -15.5171    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0628  -15.9300    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0648  -14.2767    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3466  -14.6855    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3461  -15.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5593  -15.7676    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5602  -14.4295    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0793  -15.0969    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7041  -14.8459    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7074  -14.0231    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0740  -13.7659    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3696  -15.3334    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3640  -16.1545    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1475  -16.4127    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6352  -15.7471    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1528  -15.0779    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4601  -15.7503    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4908  -15.9286    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2023  -15.5080    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2033  -14.6902    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9187  -14.2704    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6307  -14.6795    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.6346  -15.5045    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9204  -15.9187    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3437  -14.2645    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8699  -16.4664    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6949  -16.4697    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1045  -17.1857    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1101  -15.7568    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9295  -17.1890    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3377  -17.9056    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1620  -17.9092    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5780  -17.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1639  -16.4773    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3410  -16.4773    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4030  -17.1979    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 34 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.98296666070122

><pIC50 value against TTDS00007>
6.21253952548158

$$$$

          11280715502D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -3.9209  -11.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0959  -11.7250    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.8391  -10.9409    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5084  -10.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1734  -10.9409    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5096   -9.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -9.2156    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0541  -10.6871    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4418  -11.2399    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8814   -9.8803    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7970   -8.3906    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6144  -12.0467    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4012  -12.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5740  -13.1017    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9613  -13.6555    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1731  -13.3978    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0040  -12.5925    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0805   -7.9773    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0814   -7.1530    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7971   -6.7408    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5133   -7.1588    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5089   -7.9817    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1329  -14.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9175  -14.7174    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.7208  -14.9292    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6848  -15.5089    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.1444  -13.9242    0.0000 Cl  0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  1  0     0  0
 15 16  2  0     0  0
  3  8  1  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  3  4  2  0     0  0
 11 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22 11  1  0     0  0
  7 11  1  0     0  0
 15 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
  9 12  1  0     0  0
 24 25  1  0     0  0
  4  6  1  0     0  0
 24 26  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.07058107428571

><pIC50 value against TTDS00007>
6.11918640771921

$$$$

  SciTegic          2D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0
    4.3243    3.4318    0.0000 C   0  0
    4.3243    2.6068    0.0000 O   0  0
    5.0387    2.1943    0.0000 C   0  0
    5.7532    2.6068    0.0000 C   0  0
    6.4677    2.1943    0.0000 C   0  0
    6.4677    1.3693    0.0000 C   0  0
    5.7532    0.9568    0.0000 C   0  0
    5.0387    1.3693    0.0000 C   0  0
    4.3243    0.9568    0.0000 N   0  0
    4.3243    0.1318    0.0000 C   0  0
    4.9917   -0.3531    0.0000 N   0  0
    4.7368   -1.1378    0.0000 C   0  0
    3.9118   -1.1378    0.0000 C   0  0
    3.6568   -0.3531    0.0000 O   0  0
    3.4268   -1.8052    0.0000 C   0  0
    3.7624   -2.5589    0.0000 C   0  0
    3.2775   -3.2263    0.0000 C   0  0
    2.4570   -3.1401    0.0000 C   0  0
    2.1214   -2.3864    0.0000 C   0  0
    2.6064   -1.7190    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 21  1  0
M  END

><pIC50 value against TTDS00008>
6.42021640338319

><pIC50 value against TTDS00007>
5.48678239993206

$$$$

  CDK    9/16/09,10:1

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.1633  -13.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315  -13.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569  -13.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828  -12.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2773  -11.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031  -12.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615  -12.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358  -12.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835  -11.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124  -11.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274  -11.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178  -10.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928  -10.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1246  -11.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047  -10.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6981   -9.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895  -10.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283  -10.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370  -10.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201   -9.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258   -8.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432  -11.6857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933  -13.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201  -14.3777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
  3  4  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24  1  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 23  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 15  2  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 16 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 23 24  1  0  0  0  0 
 18 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.72353819582676

><pIC50 value against TTDS00007>
5.60032627851896

$$$$

          11280715512D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    8.5361   -8.7541    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5349   -9.5815    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2497   -9.9944    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9662   -9.5810    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9633   -8.7505    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2479   -8.3414    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6762   -8.3353    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3922   -8.7451    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6731   -7.5103    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3860   -7.0951    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0973   -7.5085    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8097   -7.0940    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8070   -6.2681    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0860   -5.8585    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3765   -6.2754    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6813   -9.9924    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6826  -10.8174    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9674  -11.2294    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4002  -12.0478    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3958  -11.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5103  -13.2726    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6840  -12.4659    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9694  -12.0520    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3557  -12.6050    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6932  -13.3587    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5194   -5.8520    0.0000 C   0  0  3  0  0  0           0  0  0
   14.2292   -5.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9370   -6.5635    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1026   -5.1400    0.0000 C   0  0  0  0  0  0           0  0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 23  2  0     0  0
  7  9  1  0     0  0
 22 19  1  0     0  0
  4  5  2  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 12  2  0     0  0
 21 22  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 21  1  0     0  0
  6  1  2  0     0  0
 13 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 26 28  1  0     0  0
 13 14  2  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.21467016498923

><pIC50 value against TTDS00007>
6.21467016498923

$$$$

  SciTegic01161211253D

 34 37  0  0  0  0            999 V2000
   -4.7848  -23.9708    0.0000 C   0  0
   -4.7859  -24.7982    0.0000 C   0  0
   -4.0711  -25.2110    0.0000 C   0  0
   -4.0729  -23.5580    0.0000 C   0  0
   -3.3575  -23.9672    0.0000 C   0  0
   -3.3573  -24.7982    0.0000 C   0  0
   -2.5668  -25.0548    0.0000 N   0  0
   -2.0785  -24.3823    0.0000 C   0  0
   -2.5672  -23.7102    0.0000 N   0  0
   -1.2535  -24.3820    0.0000 O   0  0
   -4.0754  -22.7330    0.0000 O   0  0
   -3.3621  -22.3184    0.0000 C   0  0
   -2.6450  -22.7332    0.0000 C   0  0
   -1.9322  -22.3193    0.0000 C   0  0
   -1.9342  -21.4934    0.0000 C   0  0
   -2.6550  -21.0832    0.0000 C   0  0
   -3.3648  -21.4995    0.0000 C   0  0
   -1.2167  -22.7300    0.0000 N   0  0
   -0.5033  -22.3157    0.0000 C   0  0
    0.2122  -22.7264    0.0000 C   0  0
   -0.5053  -21.4907    0.0000 O   0  0
    0.2118  -23.5511    0.0000 C   0  0
    0.9264  -23.9617    0.0000 C   0  0
    1.6409  -23.5474    0.0000 C   0  0
    1.6361  -22.7181    0.0000 C   0  0
    0.9209  -22.3112    0.0000 C   0  0
    2.3481  -22.3013    0.0000 O   0  0
    3.0651  -22.7095    0.0000 C   0  0
    3.7770  -22.2927    0.0000 F   0  0
    3.0700  -23.5345    0.0000 F   0  0
    3.7750  -23.1208    0.0000 F   0  0
   -1.2215  -21.0778    0.0000 F   0  0
   -4.0813  -21.0906    0.0000 F   0  0
   -2.6603  -20.2582    0.0000 F   0  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  8 10  2  0
 20 22  2  0
  5  6  1  0
 22 23  1  0
  4 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 20  1  0
  2  3  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
  3  6  2  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
  1  2  2  0
 28 31  1  0
 14 15  2  0
 15 32  1  0
  5  4  2  0
 17 33  1  0
 15 16  1  0
 16 34  1  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDS00007>
5.31515463835559

$$$$

          11280715462D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    2.0000    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792   -0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8583    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7167    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5833   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5625   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4292    3.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    3.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 31  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 35  1  0     0  0
 32 22  1  0     0  0
 33 25  1  0     0  0
 34 24  1  0     0  0
 35 37  1  0     0  0
 36 32  1  0     0  0
 37 36  1  0     0  0
 38 29  1  0     0  0
 39 30  1  0     0  0
  9  7  1  0     0  0
 19 18  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00007>
6.72124639904717

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -4.7159   -9.1873    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7171  -10.0150    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0020  -10.4280    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2852  -10.0145    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2881   -9.1837    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0038   -8.7743    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5749   -8.7683    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8586   -9.1783    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5780   -7.9429    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8648   -7.5276    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1532   -7.9411    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4405   -7.5265    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4432   -6.7002    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1645   -6.2904    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8743   -6.7074    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5698  -10.4261    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5685  -11.2515    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2318  -11.7393    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9676  -12.5350    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1526  -12.5252    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5986  -13.1365    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7922  -12.9624    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5398  -12.1770    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0939  -11.5657    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9002  -11.7398    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2695   -6.2838    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6950   -5.4532    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9767   -5.0447    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2678   -5.4602    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9891   -6.6944    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7043   -6.2772    0.0000 C   0  0  0  0  0  0           0  0  0
 15 10  2  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  7  9  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 25 17  1  0     0  0
  4  5  2  0     0  0
  9 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 12  2  0     0  0
 20 25  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
  6  1  2  0     0  0
 13 26  1  0     0  0
 12 13  1  0     0  0
  1  2  1  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 27 31  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 26  1  0     0  0
 26 30  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.55284196865778

><pIC50 value against TTDS00007>
6.46852108295774

$$$$

          11280714572D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    2.8292   -2.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8375   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2292   -3.4500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7333   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125    0.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8375    0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000    0.6833    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.5875    1.1583    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.2583   -0.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5542   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -2.6667    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  3  2  0     0  0
  6  8  1  0     0  0
  7  2  2  0     0  0
  8 15  1  0     0  0
  9  1  1  0     0  0
 10  9  2  0     0  0
 11  5  1  0     0  0
 12 20  2  0     0  0
 13  4  2  0     0  0
 14  2  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  6  1  0     0  0
 20 13  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 16  1  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
 10  7  1  0     0  0
  5 12  1  0     0  0
 27 28  2  0     0  0
  8 21  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00007>
6.5185573714977

$$$$

          11280715072D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    5.7125   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    0.8458    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9917   -2.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -3.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7125   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -1.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4250   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -6.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917    1.5958    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9625    1.3833    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6250    1.3958    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8417   -1.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4250   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -3.7000    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  3  2  0     0  0
  5  9  2  0     0  0
  6 11  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11 10  2  0     0  0
 12 15  1  0     0  0
 13 10  1  0     0  0
 14  5  1  0     0  0
 15 13  2  0     0  0
 16 25  1  0     0  0
 17  2  1  0     0  0
 18  2  1  0     0  0
 19  2  1  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22  7  1  0     0  0
 23  9  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 22  2  0     0  0
 29 28  1  0     0  0
  4  5  1  0     0  0
 29 23  2  0     0  0
 12  6  2  0     0  0
 24 16  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDS00007>
6.45593195564972

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -4.2431  -19.9291    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2443  -20.7565    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5294  -21.1694    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8130  -20.7560    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8159  -19.9255    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5312  -19.5164    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0979  -21.1674    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0966  -21.9924    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1029  -19.5103    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3461  -19.8465    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7963  -19.2313    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2116  -18.5184    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0178  -18.6931    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0245  -19.3145    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8104  -22.4060    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5224  -21.9908    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2358  -22.4037    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2349  -23.2296    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5148  -23.6408    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8044  -23.2255    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3629  -20.0669    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1226  -20.7350    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2152  -21.4869    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0368  -21.5705    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5195  -20.8963    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1791  -20.1471    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3406  -20.9765    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3333  -21.8000    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3333  -20.1500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1625  -20.9750    0.0000 F   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  2  0     0  0
 14 21  1  0     0  0
  2  3  2  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  6  1  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.14266750356873

><pIC50 value against TTDS00007>
5.91364016932525

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   17.5478    2.8508    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5466    2.0232    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2595    1.6104    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2576    3.2637    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9757    2.8548    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9763    2.0278    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7630    1.7727    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7621    3.1109    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2430    2.4434    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0265    2.6945    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0298    3.5172    0.0000 N   0  0  0  0  0  0           0  0  0
   20.2483    3.7744    0.0000 N   0  0  0  0  0  0           0  0  0
   21.6919    2.2069    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6863    1.3858    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4699    1.1277    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9575    1.7932    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4751    2.4626    0.0000 S   0  0  0  0  0  0           0  0  0
   16.8331    3.2628    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1191    2.8502    0.0000 N   0  0  3  0  0  0           0  0  0
   15.4036    3.2699    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6917    2.8609    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6878    2.0359    0.0000 N   0  0  3  0  0  0           0  0  0
   15.4020    1.6216    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1200    2.0323    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9719    1.6258    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7825    1.7900    0.0000 C   0  0  0  0  0  0           0  0  0
   24.1922    1.0739    0.0000 N   0  0  0  0  0  0           0  0  0
   25.0172    1.0707    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4269    0.3546    0.0000 N   0  0  0  0  0  0           0  0  0
   25.4325    1.7835    0.0000 O   0  0  0  0  0  0           0  0  0
   25.0116   -0.3582    0.0000 C   0  0  0  0  0  0           0  0  0
   24.1862   -0.3517    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7710   -1.0637    0.0000 C   0  0  0  0  0  0           0  0  0
   24.1808   -1.7808    0.0000 C   0  0  0  0  0  0           0  0  0
   25.0100   -1.7813    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4215   -1.0688    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4222   -2.4960    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
  8  9  2  0     0  0
  1 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  9 10  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
 10 11  2  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 16 26  1  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.31875876262441

><pIC50 value against TTDS00007>
6.22767829327708

$$$$

          11280715322D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    6.5917   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8792   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4417   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -6.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1667   -1.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2875   -5.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -4.4125    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15  8  2  0     0  0
 16 18  2  0     0  0
 17 11  1  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 16  1  0     0  0
 22 27  1  0     0  0
 23 26  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
 27 25  1  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
  7 10  1  0     0  0
 14  6  1  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.22184874961636

><pIC50 value against TTDS00007>
6.04575749056067

$$$$

          11280715532D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
   -2.5453   -9.5562    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5466  -10.3837    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8336  -10.7966    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8356   -9.1433    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1175   -9.5521    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1169  -10.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3302  -10.6342    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3311   -9.2961    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1498   -9.9636    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9332   -9.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9365   -8.8898    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1551   -8.6325    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5987  -10.2001    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5931  -11.0213    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3768  -11.2793    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8644  -10.6137    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3820   -9.9445    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6894  -10.6170    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2616  -10.7952    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9732  -10.3746    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9742   -9.5568    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6896   -9.1371    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4015   -9.5462    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4054  -10.3710    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6912  -10.7853    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1145   -9.1311    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0990  -11.3331    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9240  -11.3363    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3337  -12.0524    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3392  -10.6234    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1587  -12.0556    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5668  -12.7722    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3911  -12.7757    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8072  -12.0624    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3930  -11.3440    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5701  -11.3439    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8004  -13.4921    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6838  -12.0459    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0934  -12.7620    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6782  -13.4748    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0879  -14.1909    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8532  -13.4716    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  2  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  1  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 27 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 16 18  1  0     0  0
 39 40  1  0     0  0
  1  2  1  0     0  0
 40 41  1  0     0  0
  2 19  1  0     0  0
 40 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.58169870868026

><pIC50 value against TTDS00007>
5.44189169836945

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    3.4375  -10.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625  -10.7875    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5193  -10.0034    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -9.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1849  -10.0034    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8487   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5626   -8.2781    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -9.7496    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9166  -10.3024    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4769   -8.9428    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5613   -7.4531    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7439  -11.1092    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9572  -11.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7843  -12.1642    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3970  -12.7180    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1852  -12.4603    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3543  -11.6550    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2297   -6.9674    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9736   -6.1831    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1485   -6.1844    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8949   -6.9694    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2254  -13.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1382  -11.3978    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  9 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  3  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 11 18  1  0     0  0
  3  4  2  0     0  0
  8  9  1  0     0  0
  4  5  1  0     0  0
  8 10  2  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 11  2  0     0  0
  5  1  2  0     0  0
 15 22  1  0     0  0
  7 11  1  0     0  0
 17 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.77989191195995

><pIC50 value against TTDS00007>
5.51999305704285

$$$$

          11280715462D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
   -0.6333   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3458   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6333   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4875   -0.1375    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4875   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7833   -3.8542    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3458   -4.6875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0875    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2042    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.2083   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0708   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000    2.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4958   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2083   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 18  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 31  1  0     0  0
 15 26  1  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  5  2  0     0  0
 20 22  2  0     0  0
 21 16  2  0     0  0
 22 17  1  0     0  0
 23 13  1  0     0  0
 24 12  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 32  1  0     0  0
 32 34  1  0     0  0
 33 15  1  0     0  0
 34 24  1  0     0  0
 35 23  1  0     0  0
 36 23  1  0     0  0
 37 23  1  0     0  0
 38 29  1  0     0  0
 39 30  1  0     0  0
  9  7  1  0     0  0
 20 21  1  0     0  0
 11 12  2  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00007>
7.13667713987954

$$$$

          02180811102D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    1.5513  -15.9137    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3771  -15.9137    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6341  -15.1290    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9642  -14.6419    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2985  -15.1290    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8616  -16.5823    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5249  -17.3363    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0094  -18.0049    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4197  -14.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0326  -15.4282    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5925  -14.0675    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3782  -13.8134    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9893  -14.3681    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7743  -14.1146    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9477  -13.3064    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3299  -12.7521    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5472  -13.0085    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6680  -18.7559    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1518  -19.4241    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9740  -19.3391    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3101  -18.5802    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8242  -17.9152    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7330  -13.0513    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3422  -13.6066    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1269  -13.3520    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2993  -12.5436    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6807  -11.9902    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8984  -12.2477    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
  8 18  2  0     0  0
  3  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22  8  1  0     0  0
  9 11  1  0     0  0
 15 23  1  0     0  0
  1  2  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.02227639471115

><pIC50 value against TTDS00007>
5.64781748188864

$$$$

          11280715502D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
   -3.8250  -19.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000  -19.9667    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.7432  -19.1826    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4125  -18.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0776  -19.1826    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4138  -17.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6999  -17.4572    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583  -18.9287    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3459  -19.4816    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7856  -18.1220    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7012  -16.6322    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5186  -20.2883    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3053  -20.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4782  -21.3434    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9082  -20.8342    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9847  -16.2189    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9856  -15.3947    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7012  -14.9825    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4174  -15.4005    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4130  -16.2234    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0773  -21.6395    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8681  -21.8996    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8652  -22.7322    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0724  -22.9866    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5856  -22.3113    0.0000 O   0  0  0  0  0  0           0  0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 22  2  0     0  0
  6  7  1  0     0  0
 21 15  2  0     0  0
 15 12  1  0     0  0
  2  3  1  0     0  0
 11 16  2  0     0  0
  3  8  1  0     0  0
 16 17  1  0     0  0
  3  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 11  1  0     0  0
 21 22  1  0     0  0
  8 10  2  0     0  0
  5  1  2  0     0  0
  7 11  1  0     0  0
  1  2  1  0     0  0
  9 12  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.48148606012211

><pIC50 value against TTDS00007>
6.1249387366083

$$$$

          11290715552D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   12.1569    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1557    0.8102    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8706    0.3973    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8688    2.0503    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3845    0.5565    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5841    1.6412    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5902    0.8080    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3746    1.9045    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8696    1.2322    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6619    1.4952    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6566    2.3301    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8610    2.5829    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3324    1.0145    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3354    0.1932    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1216   -0.0568    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6024    0.6138    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1131    1.2780    0.0000 S   0  0  0  0  0  0           0  0  0
   18.4273    0.6191    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8444   -0.0927    0.0000 N   0  0  3  0  0  0           0  0  0
   19.6694   -0.0874    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0865   -0.7992    0.0000 N   0  0  0  0  0  0           0  0  0
   20.0773    0.6297    0.0000 O   0  0  0  0  0  0           0  0  0
   19.6786   -1.5163    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8563   -1.5194    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4485   -2.2357    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8657   -2.9485    0.0000 C   0  0  0  0  0  0           0  0  0
   19.6949   -2.9405    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0990   -2.2237    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6235   -2.2406    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4409    0.3982    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7268    0.8113    0.0000 N   0  0  3  0  0  0           0  0  0
   10.7269    1.6405    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0168    2.0535    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2996    1.6451    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2970    0.8191    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0116    0.4016    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5870    2.0608    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4365   -0.8098    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  6  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  6  7  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
 25 29  1  0     0  0
 13 14  2  0     0  0
  2 30  1  0     0  0
  3  7  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  5  9  1  0     0  0
  8  6  1  0     0  0
  7  5  1  0     0  0
 14 15  1  0     0  0
 15 16  2  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
 16 17  1  0     0  0
 34 37  1  0     0  0
 17 13  1  0     0  0
 19 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.83564714421556

><pIC50 value against TTDS00007>
5.32624206345042

$$$$

          02180811102D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    2.6763  -15.0865    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9332  -14.3020    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2636  -13.8149    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1606  -15.7548    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8241  -16.5084    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3084  -17.1768    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7185  -14.0480    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3312  -14.6011    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8913  -13.2409    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6767  -12.9869    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -13.5413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0722  -13.2880    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2456  -12.4801    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6280  -11.9260    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8456  -12.1824    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9671  -17.9275    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4508  -18.5954    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2727  -18.5104    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6086  -17.7518    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1229  -17.0871    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8522  -15.0861    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5986  -14.3030    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0306  -12.2251    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6440  -12.7773    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2057  -13.2821    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0920  -13.3910    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2460  -12.2128    0.0000 F   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  5  6  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  2  7  1  0     0  0
  6 16  2  0     0  0
  3 22  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
 21  1  1  0     0  0
 18 19  1  0     0  0
  7  9  1  0     0  0
 19 20  2  0     0  0
 20  6  1  0     0  0
  1  4  1  0     0  0
  9 10  1  0     0  0
 21 22  2  0     0  0
 13 23  1  0     0  0
 10 11  2  0     0  0
 23 24  1  0     0  0
  4  5  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  1  2  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.57675412606319

><pIC50 value against TTDS00007>
5.41116827440579

$$$$

          11280715432D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.6000    1.0000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1833    0.2708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250    1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3250   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750    0.8083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7792   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -1.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.4625   -0.6750    0.0000 Cl  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  4  2  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 16  1  0     0  0
 15  5  1  0     0  0
 16  9  2  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 17 19  2  0     0  0
 14 10  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.76955107862173

><pIC50 value against TTDS00007>
6.76955107862173

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.9458    0.0625    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2250   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4875    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3625   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6625    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.8750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208    1.7208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3542   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -2.4292    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 16  2  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 14  1  0     0  0
 22 21  1  0     0  0
 19 17  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.00436480540245

><pIC50 value against TTDS00007>
5.00436480540245

$$$$

          11280715472D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    2.2250    1.6458    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0667   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125    0.3708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6458   -0.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2750   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5125    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2250   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5208   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9375   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0458   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125    2.8833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 16  2  0     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19  1  1  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 14  1  0     0  0
 24 20  1  0     0  0
 25 23  1  0     0  0
 26 24  1  0     0  0
 27 19  1  0     0  0
 14  6  1  0     0  0
  8  5  2  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.06048074738138

><pIC50 value against TTDS00007>
5.49485002168009

$$$$

          05080814032D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   14.1484   -1.8242    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9734   -1.8242    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2283   -1.0396    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5609   -0.5546    0.0000 N   0  0  3  0  0  0           0  0  0
   13.8935   -1.0396    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3767   -2.5346    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2016   -2.5404    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5608    0.2704    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9359   -0.6187    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6556   -1.0220    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9252    0.2061    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6342    0.6279    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3527    0.2204    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0613    0.6414    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0511    1.4673    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3263    1.8702    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6207    1.4468    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6090   -3.2578    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4340   -3.2637    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8397   -3.9828    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6639   -3.9891    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8477   -2.5546    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6705   -2.5572    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0811   -3.2749    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8906   -3.1063    0.0000 O   0  0  0  0  0  0           0  0  0
   19.9803   -2.2842    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2263   -1.9451    0.0000 O   0  0  0  0  0  0           0  0  0
   18.7596    1.8899    0.0000 C   0  0  3  0  0  0           0  0  0
   19.4695    2.3099    0.0000 F   0  0  0  0  0  0           0  0  0
   18.3382    2.5991    0.0000 F   0  0  0  0  0  0           0  0  0
   19.1810    1.1806    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
  7 18  1  0     0  0
  3  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 21 24  2  0     0  0
  5  1  2  0     0  0
 23 22  2  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
  9 11  1  0     0  0
  1  2  1  0     0  0
 11 12  1  0     0  0
  2  6  1  0     0  0
 12 13  2  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
 15 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 28 30  1  0     0  0
 14 15  2  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.59345981956605

><pIC50 value against TTDS00007>
5.77469071827414

$$$$

          11280714572D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    0.9417   -0.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6042   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9417    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2667   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5167   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    1.8583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -1.1125    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  3  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  7  2  0     0  0
 10 18  2  0     0  0
 11  8  1  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14 16  1  0     0  0
 15 17  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 15  1  0     0  0
 20 13  2  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
 23 15  1  0     0  0
 24 21  2  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
  9  6  1  0     0  0
  5 10  1  0     0  0
 25 26  2  0     0  0
 14 19  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDS00007>
7.72124639904717

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.4792  -16.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125  -15.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917  -16.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -16.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000  -15.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167  -16.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9625  -17.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -14.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042  -17.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5250  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -17.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3625  -19.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9750  -14.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0292  -16.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0625  -14.8042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9250  -18.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -16.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042  -18.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3667  -18.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792  -19.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875  -18.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -19.3292    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  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 27  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
 26 29  1  0     0  0
 27 30  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 11 10  1  0     0  0
 16  9  1  0     0  0
 14 17  2  0     0  0
 26 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00007>
7

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   12.9462  -13.7132    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9449  -14.5408    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6579  -14.9537    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6560  -13.3004    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3741  -13.7092    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3747  -14.5362    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1614  -14.7913    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1604  -13.4532    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6413  -14.1206    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4249  -13.8696    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4280  -13.0468    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6467  -12.7896    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0904  -14.3571    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0846  -15.1782    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8683  -15.4364    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3559  -14.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8735  -14.1016    0.0000 S   0  0  0  0  0  0           0  0  0
   19.1809  -14.7740    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2299  -14.9523    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5185  -14.5317    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5175  -13.7139    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8019  -13.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0901  -13.7031    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0862  -14.5281    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8003  -14.9424    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3770  -13.2882    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5905  -15.4901    0.0000 N   0  0  3  0  0  0           0  0  0
   20.4155  -15.4934    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8253  -16.2094    0.0000 N   0  0  0  0  0  0           0  0  0
   20.8309  -14.7805    0.0000 O   0  0  0  0  0  0           0  0  0
   21.6503  -16.2127    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0584  -16.9293    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8826  -16.9328    0.0000 C   0  0  0  0  0  0           0  0  0
   23.2987  -16.2195    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8846  -15.5010    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0618  -15.5010    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1753  -16.2030    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6422  -17.6417    0.0000 Cl  0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 27 37  1  0     0  0
 17 13  1  0     0  0
 32 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDS00007>
5.41544263947433

$$$$

          11280715472D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    3.0167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7292   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7250   -0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -1.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9167   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -1.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2917   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792    0.7083    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7167    0.7125    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3208   -3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5500   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4458   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 12  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12 11  2  0     0  0
 13 18  1  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 14  1  0     0  0
 18 19  2  0     0  0
 19 11  1  0     0  0
 20 28  1  0     0  0
 21 17  2  0     0  0
 22 15  2  0     0  0
 23  4  1  0     0  0
 24 15  1  0     0  0
 25 13  1  0     0  0
 26 19  1  0     0  0
 27 17  1  0     0  0
 28 30  1  0     0  0
 29 24  1  0     0  0
 30 33  1  0     0  0
 31 20  1  0     0  0
 32 20  1  0     0  0
 33 27  1  0     0  0
 34 23  1  0     0  0
 35 23  1  0     0  0
 36 29  1  0     0  0
 37 32  1  0     0  0
 38 31  1  0     0  0
 39 37  1  0     0  0
  6  5  2  0     0  0
 16  9  2  0     0  0
 13  7  2  0     0  0
 39 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.20760831050175

><pIC50 value against TTDS00007>
7.20760831050175

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   -1.3921   -3.1353    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3933   -3.9621    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6789   -4.3747    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6807   -2.7228    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0341   -3.1316    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0344   -3.9622    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8243   -4.2186    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8238   -2.8748    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3136   -3.5503    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1073   -3.2933    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1081   -2.4590    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3150   -2.2005    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7760   -3.7779    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7752   -4.6023    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5590   -4.8578    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0443   -4.1914    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5603   -3.5240    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6787   -5.1991    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3926   -5.6115    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0354   -5.6111    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1048   -5.2007    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8165   -5.6096    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8206   -6.4343    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.1066   -6.8486    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3887   -6.4380    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5361   -6.8441    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2486   -6.4293    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5389   -7.6685    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 19 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 26 28  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.15242734085789

><pIC50 value against TTDS00007>
5.45967052520913

$$$$

          11280715512D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -3.0431  -17.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0443  -17.9523    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3294  -18.3652    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6130  -17.9519    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6159  -17.1213    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3312  -16.7122    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8979  -18.3632    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8966  -19.1882    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9029  -16.7061    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1461  -17.0424    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4037  -16.4272    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0116  -15.7142    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8178  -15.8889    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2245  -16.5103    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6104  -19.6018    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3224  -19.1866    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0358  -19.5996    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0349  -20.4255    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3148  -20.8367    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6044  -20.4214    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5629  -17.2627    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0774  -17.9308    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4152  -18.6827    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2368  -18.7664    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7195  -18.0921    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3791  -17.3429    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5406  -18.1723    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5762  -19.5183    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 11 14  1  0     0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 14 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  6  1  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
 13  9  2  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.0268721464003

><pIC50 value against TTDS00007>
6.56863623584101

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   10.2446  -11.3447    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0697  -11.3447    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3247  -10.5600    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6572  -10.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9897  -10.5600    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4731  -12.0552    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2981  -12.0611    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6571   -9.2499    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0323  -10.1392    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7521  -10.5424    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0216   -9.3142    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7055  -12.7786    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7307   -8.8924    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4493   -9.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1580   -8.8790    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1478   -8.0530    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4229   -7.6501    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7172   -8.0734    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2871  -13.4870    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6938  -14.2040    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5197  -14.2104    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9372  -13.4938    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5282  -12.7797    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8563   -7.6304    0.0000 C   0  0  3  0  0  0           0  0  0
   15.5663   -7.2102    0.0000 F   0  0  0  0  0  0           0  0  0
   14.4349   -6.9210    0.0000 F   0  0  0  0  0  0           0  0  0
   15.2778   -8.3396    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.22184874961636

><pIC50 value against TTDS00007>
5.70333480973847

$$$$

          05080814032D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -1.7794   -4.3261    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7806   -5.1529    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0662   -5.5655    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0680   -3.9137    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3532   -4.3225    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3529   -5.1529    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4371   -5.4094    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4366   -4.0657    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9264   -4.7411    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7201   -4.4842    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7209   -3.6499    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9278   -3.3914    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3887   -4.9687    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3879   -5.7931    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1718   -6.0487    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6571   -5.3822    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1731   -4.7148    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0660   -6.3900    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7799   -6.8024    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4940   -6.3904    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7797   -7.6268    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4942   -5.5659    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2078   -6.8028    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9219   -6.3907    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 20 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDS00007>
7.09691001300806

$$$$

          11280715502D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   11.7958  -10.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6208  -10.9292    0.0000 S   0  0  0  0  0  0           0  0  0
   12.8776  -10.1451    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2083   -9.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5433  -10.1451    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2070   -8.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9209   -8.4197    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6626   -9.8912    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2749  -10.4441    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8352   -9.0845    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9196   -7.5947    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1023  -11.2508    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3155  -11.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1427  -12.3059    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7554  -12.8597    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5436  -12.6020    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7127  -11.7967    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6361   -7.1814    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6352   -6.3572    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9196   -5.9450    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2034   -6.3630    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2078   -7.1859    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4965  -11.5394    0.0000 F   0  0  0  0  0  0           0  0  0
   13.5838  -13.6666    0.0000 C   0  0  0  0  0  0           0  0  0
  9 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  3  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
 11 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22 11  1  0     0  0
  7 11  1  0     0  0
 17 23  1  0     0  0
  1  2  1  0     0  0
 15 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.63827216398241

><pIC50 value against TTDS00007>
6.20065945054642

$$$$

          11280715452D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
   -1.4375    0.0458    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7208   -0.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0000    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    0.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7167   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1417   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7167   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4250   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    1.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2542    0.8500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6000    0.8500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5917   -2.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4417   -2.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2917   -0.9167    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.1583    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8750    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083    1.7000    0.0000 Cl  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  3  1  0     0  0
  7  9  1  0     0  0
  8  4  2  0     0  0
  9 15  2  0     0  0
 10  1  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  6  2  0     0  0
 14  3  2  0     0  0
 15 13  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 10  2  0     0  0
 23 10  1  0     0  0
 24 25  1  0     0  0
 25 23  2  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 26 24  2  0     0  0
  8  9  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDS00007>
5.85387196432176

$$$$

          11280715542D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
   -2.5958  -25.0752    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5970  -25.9028    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8841  -26.3157    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8860  -24.6624    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1679  -25.0712    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1673  -25.8982    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3806  -26.1533    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3815  -24.8152    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0994  -25.4826    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8829  -25.2315    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8862  -24.4088    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1047  -24.1516    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5483  -25.7191    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5427  -26.5403    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3263  -26.7983    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8139  -26.1328    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3315  -25.4635    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6389  -26.1360    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3121  -26.3142    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0235  -25.8937    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0245  -25.0759    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7400  -24.6561    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4519  -25.0652    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4558  -25.8902    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7416  -26.3044    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1649  -24.6503    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0486  -26.8521    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8736  -26.8553    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2833  -27.5714    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2889  -26.1425    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1083  -27.5746    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5165  -28.2912    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3407  -28.2949    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7567  -27.5814    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3427  -26.8630    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5198  -26.8629    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500  -29.0111    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6333  -27.5649    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8083  -27.5617    0.0000 C   0  0  0  0  0  0           0  0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 27 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.34678748622466

><pIC50 value against TTDS00007>
6.88272870434424

$$$$

          11280715072D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    5.2417   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250    0.5583    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -6.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292    1.3125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4917    1.1000    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1542    1.1125    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3750   -1.9292    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.9542   -5.6292    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
    6.6667   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -3.9792    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  3  2  0     0  0
  5  9  2  0     0  0
  6 11  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11 10  2  0     0  0
 12 15  1  0     0  0
 13 10  1  0     0  0
 14  5  1  0     0  0
 15 13  2  0     0  0
 16 25  1  0     0  0
 17  2  1  0     0  0
 18  2  1  0     0  0
 19  2  1  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22  7  1  0     0  0
 23  9  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 22  2  0     0  0
 29 28  1  0     0  0
  4  5  1  0     0  0
 29 23  2  0     0  0
 12  6  2  0     0  0
 24 16  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.42021640338319

><pIC50 value against TTDS00007>
6.22184874961636

$$$$

          11280715472D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    2.0292    1.6333    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1250   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    0.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8458   -0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4625   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5500   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3625   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7083   -0.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0292   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 16  2  0     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19  1  1  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 20  1  0     0  0
 24 14  1  0     0  0
 25 24  1  0     0  0
 26 19  1  0     0  0
 14  6  1  0     0  0
  8  5  2  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.10237290870956

><pIC50 value against TTDS00007>
6.52287874528034

$$$$

          11280715132D 1   1.00000     0.00000     0

 20 23  0     0  0            999 V2000
    6.6042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.8167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8792   -4.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3792   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1667   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -5.7792    0.0000 S   0  0  0  0  0  0           0  0  0
    7.6167   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -2.8167    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  1  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7  3  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  9  2  0     0  0
 13  6  1  0     0  0
 14  9  1  0     0  0
 15 14  2  0     0  0
 16 18  1  0     0  0
 17 19  1  0     0  0
 18 20  2  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
  7  6  2  0     0  0
  8  5  2  0     0  0
 11 15  1  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.61978875828839

><pIC50 value against TTDS00007>
6.89619627904404

$$$$

          02180811102D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    9.9881  -15.5450    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8135  -15.5450    0.0000 N   0  0  3  0  0  0           0  0  0
   11.0704  -14.7605    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4008  -14.2736    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7355  -14.7605    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2978  -16.2133    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9613  -16.9670    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4457  -17.6353    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8558  -14.5066    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4684  -15.0596    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0285  -13.6994    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8139  -13.4455    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4248  -13.9999    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2095  -13.7465    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3828  -12.9386    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7652  -12.3846    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9829  -12.6409    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1044  -18.3860    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5881  -19.0540    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4100  -18.9690    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7458  -18.2104    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2602  -17.5456    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1679  -12.6836    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7812  -13.2360    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6080  -14.0437    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2206  -14.5957    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0066  -14.3409    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1766  -13.5288    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5627  -12.9802    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
  8 18  2  0     0  0
  3  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22  8  1  0     0  0
  9 11  1  0     0  0
 15 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.49214412830417

><pIC50 value against TTDS00007>
5.27984069659404

$$$$

  SciTegic01161211243D

 28 31  0  0  0  0            999 V2000
    3.5822    0.6168    0.0000 C   0  0
    3.5810   -0.2107    0.0000 C   0  0
    4.2960   -0.6236    0.0000 C   0  0
    4.2942    1.0296    0.0000 C   0  0
    5.0096    0.6204    0.0000 C   0  0
    5.0104   -0.2065    0.0000 C   0  0
    5.7257   -0.6176    0.0000 N   0  0
    5.7201    1.0346    0.0000 C   0  0
    5.7274   -1.4426    0.0000 C   0  0
    6.4429   -1.8537    0.0000 C   0  0
    6.4754    0.7058    0.0000 C   0  0
    7.0232    1.3192    0.0000 N   0  0
    6.6089    2.0298    0.0000 N   0  0
    5.8053    1.8553    0.0000 N   0  0
    7.8443    1.2840    0.0000 C   0  0
    8.2255    0.5511    0.0000 C   0  0
    9.0491    0.5158    0.0000 C   0  0
    9.4923    1.2127    0.0000 C   0  0
    9.1061    1.9467    0.0000 C   0  0
    8.2838    1.9784    0.0000 C   0  0
    6.4412   -2.6764    0.0000 C   0  0
    7.1558   -3.0873    0.0000 C   0  0
    7.8705   -2.6733    0.0000 N   0  0
    7.8661   -1.8439    0.0000 C   0  0
    7.1509   -1.4366    0.0000 C   0  0
    9.5461    2.6447    0.0000 C   0  0
   10.3705    2.6127    0.0000 C   0  0
    9.1616    3.3746    0.0000 C   0  0
 13 14  2  0
 14  8  1  0
  6  7  1  0
  1  2  2  0
 15 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
  9 10  1  0
 10 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  1  0
 24 25  2  0
 25 10  1  0
  3  6  2  0
 19 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 26 28  1  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDS00007>
6.88605664769316

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   11.9708   -1.0584    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7958   -1.0584    0.0000 S   0  0  0  0  0  0           0  0  0
   13.0526   -0.2742    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3833    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7183   -0.2742    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3820    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0959    1.4511    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8376   -0.0204    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4499   -0.5733    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0102    0.7863    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0946    2.2761    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2773   -1.3800    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4905   -1.6291    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3177   -2.4350    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9304   -2.9889    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7186   -2.7312    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8877   -1.9258    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7588   -3.7958    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.8111    2.6894    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8102    3.5136    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0946    3.9259    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3784    3.5078    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3828    2.6850    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  9 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  3  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
 15 18  1  0     0  0
  8  9  1  0     0  0
 11 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  7 11  1  0     0  0
 22 23  2  0     0  0
 23 11  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.02227639471115

><pIC50 value against TTDS00007>
6.50863830616573

$$$$

  SciTegic01161211252D

 35 41  0  0  0  0            999 V2000
    0.5134   -8.4673    0.0000 C   0  0
    0.0918   -9.1716    0.0000 C   0  0
    0.4867   -9.8911    0.0000 C   0  0
    1.3116   -9.9066    0.0000 C   0  0
   -1.1402   -8.4596    0.0000 C   0  0
   -0.7327   -9.1794    0.0000 C   0  0
   -5.4958   -7.4875    0.0000 C   0  0
   -5.4958   -8.3125    0.0000 C   0  0
   -4.7838   -8.7208    0.0000 O   0  0
   -4.0718   -8.3125    0.0000 C   0  0
   -4.0718   -7.4875    0.0000 C   0  0
   -4.7838   -7.0708    0.0000 C   0  0
   -3.3579   -8.7260    0.0000 C   0  0
   -3.3623   -9.5511    0.0000 C   0  0
   -2.6493   -9.9645    0.0000 C   0  0
   -2.6483   -8.3140    0.0000 C   0  0
   -1.9347   -8.7237    0.0000 C   0  0
   -1.9299   -9.5575    0.0000 C   0  0
   -1.1351   -9.8102    0.0000 N   0  0
    1.8933   -7.8753    0.0000 C   0  0
    1.3346   -8.4833    0.0000 C   0  0
    1.7415   -9.2025    0.0000 C   0  0
    2.5512   -9.0363    0.0000 N   0  0
    2.6419   -8.2149    0.0000 N   0  0
    3.3589   -7.8068    0.0000 C   0  0
   -0.7214   -7.7482    0.0000 C   0  0
    0.1039   -7.7586    0.0000 C   0  0
    0.3689   -6.9768    0.0000 C   0  0
   -0.2928   -6.4832    0.0000 N   0  0
   -0.9665   -6.9600    0.0000 C   0  0
    1.1567   -6.7318    0.0000 O   0  0
   -0.7182  -10.5221    0.0000 C   0  0
   -1.1263  -11.2391    0.0000 C   0  0
   -0.7094  -11.9510    0.0000 C   0  0
   -1.1175  -12.6680    0.0000 C   0  0
 15 18  2  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00007>
7.55284196865778

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.1745   -6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -7.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -5.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -6.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -7.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -7.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -6.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -6.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -5.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -5.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -4.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -4.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -6.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966   -7.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -7.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -6.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -6.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -8.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -8.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -8.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -8.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -4.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622   -4.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -5.8562    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.60397510339141

><pIC50 value against TTDS00007>
7.15864052954515

$$$$

          11280715452D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -0.4125   -0.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3000   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0125   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0000   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7375   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -1.1667    0.0000 C   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
    1.0250    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.0708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4417   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -2.4167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.8500   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625    2.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333    2.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500    3.3958    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  6  2  0     0  0
 11  5  2  0     0  0
 12 10  1  0     0  0
 13  3  2  0     0  0
 14 12  1  0     0  0
 15 17  2  0     0  0
 16  5  1  0     0  0
 17  9  1  0     0  0
 18 15  1  0     0  0
 19  6  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 22 14  1  0     0  0
 23 14  2  0     0  0
 24 22  2  0     0  0
 25 23  1  0     0  0
 26 25  2  0     0  0
 12 20  2  0     0  0
 11 15  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.01322826573375

><pIC50 value against TTDS00007>
6.01322826573375

$$$$

          11280715472D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    2.7792    1.3583    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6292   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7083   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7958   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2083    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7333    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4583    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6 10  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13 12  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 18  2  0     0  0
 17  8  2  0     0  0
 18 17  1  0     0  0
 19 13  1  0     0  0
 20  1  1  0     0  0
 21 16  1  0     0  0
 22 11  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 21  1  0     0  0
 28 20  1  0     0  0
 29 25  1  0     0  0
 30 26  2  0     0  0
 31 30  1  0     0  0
 16  6  1  0     0  0
  7  4  2  0     0  0
 23 13  2  0     0  0
 31 29  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.10237290870956

><pIC50 value against TTDS00007>
6.95860731484177

$$$$

          11280715502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -3.8198   -7.5025    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9927   -7.5025    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7365   -6.7161    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4042   -6.2264    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0717   -6.7161    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9497   -6.4633    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2805   -6.9479    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6098   -6.4651    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8630   -5.6778    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6902   -5.6768    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1768   -6.7204    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5056   -8.1730    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6792   -8.1717    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2719   -8.8865    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7933   -6.1665    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4055   -5.3993    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5778   -6.4277    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1898   -5.8744    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0202   -5.0641    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2288   -4.8098    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6201   -5.3607    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4600  -10.3158    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0446   -9.6007    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4537   -8.8891    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2837  -10.3107    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6865   -9.5951    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6317   -4.5132    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4143   -4.7674    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1964   -5.5572    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6244   -3.9653    0.0000 F   0  0  0  0  0  0           0  0  0
    4.2064   -4.9753    0.0000 F   0  0  0  0  0  0           0  0  0
 11 15  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 14 26  2  0     0  0
  3  6  1  0     0  0
 25 22  2  0     0  0
  5  1  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
  6  7  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 19 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 28 30  1  0     0  0
  2  3  2  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.01772876696043

><pIC50 value against TTDS00007>
6.33724216831843

$$$$

  CDK    9/16/09,10:1

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.5886  -25.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361  -24.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603  -24.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824  -24.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747  -23.3016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083  -24.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788  -22.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480  -24.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222  -24.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0970  -23.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499  -21.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533  -21.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8801  -21.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016  -21.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999  -22.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287  -23.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497  -22.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489  -21.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813  -21.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025  -22.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810  -20.4231    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238  -25.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2598  -26.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3  4  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
  4  6  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 16  2  0  0  0  0 
  5  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3 22  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 13 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.15490195998574

><pIC50 value against TTDS00007>
6.58502665202918

$$$$

  SciTegic          2D

 23 24  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0
    7.1821    3.1010    0.0000 C   0  0
    7.1821    2.2760    0.0000 O   0  0
    6.4677    1.8635    0.0000 C   0  0
    6.4677    1.0385    0.0000 C   0  0
    5.7532    0.6260    0.0000 C   0  0
    5.0387    1.0385    0.0000 C   0  0
    4.3243    0.6260    0.0000 N   0  0
    4.3243   -0.1990    0.0000 C   0  0
    4.9917   -0.6839    0.0000 N   0  0
    4.7368   -1.4685    0.0000 C   0  0
    3.9118   -1.4685    0.0000 C   0  0
    3.6568   -0.6839    0.0000 O   0  0
    3.4268   -2.1359    0.0000 C   0  0
    3.7624   -2.8896    0.0000 C   0  0
    3.2775   -3.5571    0.0000 C   0  0
    2.4570   -3.4708    0.0000 C   0  0
    2.1214   -2.7171    0.0000 C   0  0
    2.6064   -2.0497    0.0000 C   0  0
    5.0387    1.8635    0.0000 C   0  0
    5.7532    2.2760    0.0000 C   0  0
    5.7532    3.1010    0.0000 O   0  0
    6.4677    3.5135    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 14 19  1  0
  7 20  1  0
 20 21  2  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDS00007>
5.94692155651658

$$$$

  SciTegic01161211242D

 37 40  0  0  0  0            999 V2000
   10.2402   -0.8708    0.0000 C   0  0
   10.2391   -1.6982    0.0000 C   0  0
   10.9539   -2.1110    0.0000 C   0  0
   10.9521   -0.4580    0.0000 C   0  0
   11.6675   -0.8672    0.0000 C   0  0
   11.6682   -1.6940    0.0000 C   0  0
   12.3835   -2.1050    0.0000 N   0  0
   13.0986   -1.6902    0.0000 C   0  0
   13.0938   -0.8602    0.0000 N   0  0
   12.3779   -0.4530    0.0000 C   0  0
   12.3735    0.3720    0.0000 N   0  0
   13.0858    0.7883    0.0000 C   0  0
    9.5257   -0.4585    0.0000 N   0  0
    8.8113   -0.8705    0.0000 C   0  0
    8.0290   -0.6087    0.0000 C   0  0  2  0  0  0
    8.8115   -1.6961    0.0000 O   0  0
    7.7794    0.1814    0.0000 C   0  0
    6.9544    0.1887    0.0000 C   0  0
    6.6925   -0.5937    0.0000 C   0  0
    7.3557   -1.0844    0.0000 N   0  0
    7.3467   -1.9093    0.0000 C   0  0
    6.6277   -2.3140    0.0000 C   0  0
    8.0566   -2.3296    0.0000 O   0  0
    5.9178   -1.8937    0.0000 C   0  0
    9.5243   -2.1101    0.0000 O   0  0
    9.5236   -2.9351    0.0000 C   0  0
   13.7978    0.3761    0.0000 C   0  0
   14.5096    0.7917    0.0000 C   0  0
   14.5057    1.6176    0.0000 C   0  0
   13.7840    2.0261    0.0000 C   0  0
   13.0752    1.6082    0.0000 C   0  0
    8.8088   -3.3470    0.0000 C   0  0
    8.8082   -4.1720    0.0000 O   0  0
    8.0934   -4.5840    0.0000 C   0  0
   15.2261    0.3827    0.0000 Cl  0  0
   13.7994   -0.4489    0.0000 F   0  0
   15.2174    2.0348    0.0000 F   0  0
  8  9  1  0
  4  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 21 23  2  0
 10 11  1  0
 22 24  2  0
  2  3  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 12 27  2  0
  1 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 12  1  0
 15 14  1  1
 26 32  1  0
  1  2  2  0
 32 33  1  0
 14 16  2  0
 33 34  1  0
 15 17  1  0
 28 35  1  0
  7  8  2  0
 27 36  1  0
  5  4  2  0
 29 37  1  0
M  END

><pIC50 value against TTDS00008>
6.22184874961636

><pIC50 value against TTDS00007>
5

$$$$

          11280715332D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    7.3292   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042   -5.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3292   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -6.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8375   -5.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8125   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -5.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8125   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4417   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2875   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -6.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -6.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3417   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -3.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7542   -6.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3917   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -5.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -6.0000    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  3  2  0     0  0
  5  1  1  0     0  0
  6 24  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11  7  1  0     0  0
 12 19  3  0     0  0
 13  8  1  0     0  0
 14 16  2  0     0  0
 15 13  2  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18 11  1  0     0  0
 19 23  1  0     0  0
 20 17  2  0     0  0
 21 18  2  0     0  0
 22 11  2  0     0  0
 23 27  2  0     0  0
 24 29  1  0     0  0
 25 18  1  0     0  0
 26 15  1  0     0  0
 27 22  1  0     0  0
 28 13  1  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 15 10  1  0     0  0
  9 20  1  0     0  0
 23 21  1  0     0  0
 14  4  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDS00007>
6.22184874961636

$$$$

          11280715162D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -2.8750   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6375   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3458   -1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5750   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6833    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8958    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6375   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2083   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0833    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083    2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9833   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    3.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6083   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6708   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4583   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  2  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  6  2  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14  5  1  0     0  0
 15 10  2  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18 12  1  0     0  0
 19 13  1  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 18  2  0     0  0
 23 19  2  0     0  0
 24 21  1  0     0  0
 25 20  2  0     0  0
 26 24  2  0     0  0
  2  5  2  0     0  0
 13 12  2  0     0  0
 23 22  1  0     0  0
 26 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDS00007>
6.49485002168009

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9  5  2  0     0  0
 10 17  1  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 22  1  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 14  2  0     0  0
 22 23  2  0     0  0
 23 16  1  0     0  0
 24 19  1  0     0  0
 25 19  1  0     0  0
 26  4  1  0     0  0
 27 20  2  0     0  0
 28 20  1  0     0  0
 29 18  1  0     0  0
 30 23  1  0     0  0
 31 28  1  0     0  0
 32 26  1  0     0  0
 33 26  1  0     0  0
 34 31  1  0     0  0
  2  3  1  0     0  0
 11 12  2  0     0  0
 13 21  1  0     0  0
 24 25  1  0     0  0
 18 10  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.44369749923271

><pIC50 value against TTDS00007>
8.44369749923271

$$$$

          02180811102D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -0.8197  -16.6166    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0343  -16.3614    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5754  -16.9142    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9139  -15.2977    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1316  -15.5551    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5312  -15.8476    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3574  -16.6611    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0820  -14.4891    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3159  -15.5907    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.8610  -18.4630    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0353  -18.4630    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7782  -17.6781    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4482  -17.1909    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1138  -17.6781    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5506  -19.1316    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8874  -19.8856    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4028  -20.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9925  -17.4240    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3797  -17.9774    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7442  -21.3052    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2604  -21.9734    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4381  -21.8885    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1020  -21.1295    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5879  -20.4644    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  3  7  1  0     0  0
 11 15  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  6  4  1  0     0  0
 12 18  1  0     0  0
  6  9  1  0     0  0
 18 19  2  0     0  0
 18  1  1  0     0  0
 10 11  1  0     0  0
 17 20  2  0     0  0
 20 21  1  0     0  0
  4  5  2  0     0  0
 21 22  2  0     0  0
  5  2  1  0     0  0
 22 23  1  0     0  0
  6  7  2  0     0  0
 23 24  2  0     0  0
 24 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.92081875395237

><pIC50 value against TTDS00007>
6.06550154875643

$$$$

          11280715512D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    2.0236  -19.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0224  -19.8523    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7372  -20.2652    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4537  -19.8519    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4508  -19.0213    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7354  -18.6122    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1637  -18.6061    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8797  -19.0159    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1606  -17.7811    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8735  -17.3660    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5848  -17.7793    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2972  -17.3648    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2945  -16.5389    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5735  -16.1293    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8640  -16.5462    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1688  -20.2632    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1701  -21.0882    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4549  -21.5003    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8877  -22.3187    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8833  -21.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9978  -23.5434    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1715  -22.7367    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4569  -22.3228    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8432  -22.8758    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1807  -23.6296    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0069  -16.1228    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7235  -16.5317    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0027  -15.2978    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 23  2  0     0  0
  7  9  1  0     0  0
 22 19  1  0     0  0
  4  5  2  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 12  2  0     0  0
 21 22  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 21  1  0     0  0
  6  1  2  0     0  0
 13 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDS00007>
6.35654732351381

$$$$

          11280715332D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    6.4792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1875   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -2.1375    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0167   -2.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.9125   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0375   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -4.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -6.2375    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  2  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
  9 10  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14 13  2  0     0  0
 15  5  1  0     0  0
 16  4  2  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 15  2  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
 23 25  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 23  1  0     0  0
 14  8  1  0     0  0
 16 19  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDS00007>
8.52287874528034

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   12.1121    2.2137    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1108    1.3862    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8238    0.9733    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8218    2.6266    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5399    2.2178    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5405    1.3908    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3272    1.1357    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3263    2.4738    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8072    1.8063    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5906    2.0574    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5939    2.8801    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8125    3.1374    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2561    1.5698    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2505    0.7487    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0341    0.4906    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5218    1.1562    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0394    1.8254    0.0000 S   0  0  0  0  0  0           0  0  0
   18.3468    1.1529    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3958    0.9747    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6842    1.3953    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6832    2.2131    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9678    2.6328    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2559    2.2237    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2520    1.3989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9661    0.9846    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5429    2.6388    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7564    0.4368    0.0000 N   0  0  0  0  0  0           0  0  0
   19.5814    0.4336    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9911   -0.2825    0.0000 N   0  0  0  0  0  0           0  0  0
   19.9966    1.1465    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8161   -0.2857    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2242   -1.0023    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0484   -1.0058    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4646   -0.2925    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0504    0.4259    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2275    0.4260    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4578   -1.7221    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4631    1.1403    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.20065945054642

><pIC50 value against TTDS00007>
5.77780395369828

$$$$

          05080814032D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.2991   -2.4659    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1241   -2.4659    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3791   -1.6812    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7116   -1.1962    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0443   -1.6812    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5275   -3.1762    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3525   -3.1822    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7116   -0.3712    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0866   -1.2604    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8065   -1.6636    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0760   -0.4355    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7850   -0.0137    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5036   -0.4213    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2122   -0.0002    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2019    0.8255    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4771    1.2286    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7716    0.8052    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4636    2.0535    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4571    2.8829    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6386    2.0435    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2885    2.0589    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7598   -3.8996    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5848   -3.9055    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9905   -4.6245    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8147   -4.6308    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9985   -3.1963    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8214   -3.1990    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2320   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0414   -3.7480    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1312   -2.9260    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3772   -2.5868    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  1  0     0  0
 16 18  1  0     0  0
  3  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 18 20  1  0     0  0
  9 10  2  0     0  0
 18 21  1  0     0  0
  5  1  2  0     0  0
  7 22  1  0     0  0
  9 11  1  0     0  0
 22 23  1  0     0  0
  1  2  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
 25 28  2  0     0  0
  2  6  1  0     0  0
 27 26  2  0     0  0
 26 23  1  0     0  0
 27 28  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.50584540598156

><pIC50 value against TTDS00007>
5.64397414280688

$$$$

  CDK    9/16/09,10:1

 27 30  0  0  0  0  0  0  0  0999 V2000
   14.3987  -20.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1303  -19.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3048  -19.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8787  -19.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2843  -18.2842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0582  -19.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6005  -19.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4265  -19.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8459  -18.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6750  -18.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0902  -17.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8816  -17.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6798  -16.8793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2975  -16.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8955  -16.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0765  -16.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6612  -16.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0655  -17.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3135  -15.4495    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.4377  -17.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8544  -16.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4431  -16.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6151  -16.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2002  -16.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6139  -17.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0683  -20.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7418  -20.9667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  2  0  0  0  0 
 20  9  1  0  0  0  0 
 12  5  1  0  0  0  0 
 21 13  1  0  0  0  0 
  4  5  1  0  0  0  0 
 27  1  1  0  0  0  0 
 12 14  2  0  0  0  0 
  4  6  2  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  2  0  0  0  0 
  2  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 19  1  0  0  0  0 
  3 26  2  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 10  2  0  0  0  0 
 22 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 23 24  2  0  0  0  0 
 10 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 20  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.82390874094432

><pIC50 value against TTDS00007>
6.48148606012211

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   11.8958  -11.2084    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7208  -11.2084    0.0000 S   0  0  0  0  0  0           0  0  0
   12.9776  -10.4242    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3083   -9.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6433  -10.4242    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3070   -9.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0209   -8.6989    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7626  -10.1704    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3749  -10.7233    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9352   -9.3637    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0196   -7.8739    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2023  -11.5300    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4155  -11.7791    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2427  -12.5850    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8554  -13.1389    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6436  -12.8812    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8127  -12.0759    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7361   -7.4606    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7352   -6.6364    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0196   -6.2241    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3034   -6.6422    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3078   -7.4650    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2578  -13.4319    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  9 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  3  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
 11 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22 11  1  0     0  0
  7 11  1  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.2518119729938

><pIC50 value against TTDS00007>
5.33161408331

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.9448   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9436   -1.0649    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6586   -1.4778    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -1.0645    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3721   -0.2338    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6568    0.1753    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0902   -1.4758    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0915   -2.3008    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0852    0.1814    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8420   -0.1549    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3919    0.4603    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9765    1.1734    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1703    0.9987    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2127    0.3772    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3776   -2.7145    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6656   -2.2992    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9521   -2.7123    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9530   -3.5382    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6732   -3.9495    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3836   -3.5341    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6952    1.0465    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5171    0.9578    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9993    1.6262    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6610    2.3797    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8357    2.4606    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3570    1.7912    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1425    3.0496    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9635    2.9676    0.0000 C   0  0  3  0  0  0           0  0  0
   13.9592    2.1459    0.0000 F   0  0  0  0  0  0           0  0  0
   13.9592    3.7960    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.7593    2.7585    0.0000 F   0  0  0  0  0  0           0  0  0
  8 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  2  0     0  0
 14 21  1  0     0  0
  2  3  2  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  6  1  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 28 30  1  0     0  0
  4  7  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.65757731917779

><pIC50 value against TTDS00007>
6.09151498112135

$$$$

  SciTegic07221113202D

 33 35  0  0  0  0            999 V2000
    8.9085   -7.8773    0.0000 C   0  0
    9.6245   -7.4590    0.0000 C   0  0
    8.9085   -8.7022    0.0000 C   0  0
    9.6131   -6.6341    0.0000 N   0  0
    8.1980   -7.4648    0.0000 C   0  0
   10.3350   -7.8601    0.0000 N   0  0
    8.1980   -9.1147    0.0000 C   0  0
   10.3292   -6.2102    0.0000 C   0  0
    7.4820   -7.8773    0.0000 C   0  0
    7.4820   -8.7022    0.0000 C   0  0
   10.3120   -5.3852    0.0000 C   0  0
    5.3336  -11.5838    0.0000 N   0  0
    9.6303   -9.1147    0.0000 N   0  0
    3.9072  -12.3974    0.0000 N   0  0
   11.0224   -4.9727    0.0000 C   0  0
   10.3464   -8.6965    0.0000 C   0  0
   11.0396   -6.6226    0.0000 C   0  0
   11.7443   -5.3794    0.0000 C   0  0
    3.9186  -11.5724    0.0000 C   0  0
    4.6232  -12.8213    0.0000 C   0  0
    4.6290  -11.1713    0.0000 C   0  0
    5.3451  -12.4088    0.0000 C   0  0
    9.5902   -4.9899    0.0000 F   0  0
   11.7443   -6.1930    0.0000 C   0  0
    6.7716   -9.1147    0.0000 O   0  0
    6.7716   -7.4648    0.0000 O   0  0
   12.4489   -4.9555    0.0000 Cl  0  0
    6.0555  -11.1771    0.0000 C   0  0
    6.0555  -10.3522    0.0000 C   0  0
    3.1853  -12.8098    0.0000 C   0  0
    6.7716   -9.9397    0.0000 C   0  0
    6.0555   -7.8773    0.0000 C   0  0
    2.2688   -8.6330    0.0000 Cl  0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8  4  1  0
  9  5  1  0
 10  9  2  0
 11  8  1  0
 12 28  1  0
 13  3  1  0
 14 20  1  0
 15 11  2  0
 16 13  2  0
 17  8  2  0
 18 24  2  0
 19 21  1  0
 20 22  1  0
 21 12  1  0
 22 12  1  0
 23 11  1  0
 24 17  1  0
 25 10  1  0
 26  9  1  0
 27 18  1  0
 28 29  1  0
 29 31  1  0
 30 14  1  0
 31 25  1  0
 32 26  1  0
  7 10  1  0
 16  6  1  0
 18 15  1  0
 19 14  1  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDS00007>
7.30102999566398

$$$$

  SciTegic01161211243D

 36 39  0  0  0  0            999 V2000
    2.9269   -2.4660    0.0000 C   0  0
    2.9258   -3.2889    0.0000 C   0  0
    3.6447   -3.7017    0.0000 C   0  0
    3.6429   -2.0534    0.0000 C   0  0
    4.3539   -2.4624    0.0000 C   0  0
    4.3541   -3.2890    0.0000 C   0  0
    5.1402   -3.5414    0.0000 N   0  0
    5.6200   -2.8816    0.0000 C   0  0
    5.1398   -2.2096    0.0000 C   0  0
    6.4448   -2.8855    0.0000 O   0  0
    5.3944   -1.4209    0.0000 C   0  0
    4.8381   -0.8082    0.0000 C   0  0
    5.0934   -0.0242    0.0000 C   0  0
    4.5378    0.5840    0.0000 C   0  0
    3.7343    0.4084    0.0000 C   0  0
    3.4810   -0.3726    0.0000 C   0  0
    4.0340   -0.9858    0.0000 C   0  0
    6.1969   -1.2492    0.0000 N   0  0
    6.4515   -0.4606    0.0000 C   0  0
    7.2491   -0.2867    0.0000 C   0  0
    7.5039    0.5012    0.0000 C   0  0
    6.9515    1.1107    0.0000 C   0  0
    6.1453    0.9313    0.0000 C   0  0
    5.8944    0.1479    0.0000 C   0  0
    7.2008    1.8997    0.0000 C   0  0
    6.7184    2.5800    0.0000 N   0  0
    7.0611    3.3364    0.0000 C   0  0
    6.5785    4.0093    0.0000 O   0  0
    5.9033    2.5030    0.0000 C   0  0
    2.2070   -3.7091    0.0000 C   0  0
    1.4847   -3.2961    0.0000 O   0  0
    2.2105   -4.5339    0.0000 O   0  0
    0.7731   -3.7127    0.0000 C   0  0
    7.8784    3.4146    0.0000 N   0  0
    8.2209    4.1662    0.0000 C   0  0
    8.3569    2.7429    0.0000 C   0  0
 17 12  1  0
  7  8  1  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 26 29  1  0
 27 28  2  0
 13 14  1  0
  2 30  1  0
  1  2  2  0
 30 31  1  0
 14 15  2  0
 30 32  2  0
  5  4  2  0
 31 33  1  0
 15 16  1  0
 27 34  1  0
  6  7  1  0
 34 35  1  0
 16 17  2  0
 34 36  1  0
M  END

><pIC50 value against TTDS00008>
7.21467016498923

><pIC50 value against TTDS00007>
7.08618614761628

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    3.0422  -19.4792    0.0000 C   0  0
    3.7526  -19.0609    0.0000 C   0  0
    3.0422  -20.3042    0.0000 C   0  0
    3.7469  -18.2359    0.0000 N   0  0
    2.3261  -19.0667    0.0000 C   0  0
    4.4687  -19.4620    0.0000 N   0  0
    2.3261  -20.7167    0.0000 C   0  0
    1.6156  -20.3042    0.0000 C   0  0
    4.4573  -17.8120    0.0000 C   0  0
    1.6156  -19.4792    0.0000 C   0  0
    4.4401  -16.9870    0.0000 C   0  0
    3.7526  -20.7167    0.0000 N   0  0
   -0.5328  -23.1859    0.0000 N   0  0
    5.1448  -16.5745    0.0000 C   0  0
    4.4745  -20.2984    0.0000 C   0  0
    0.8995  -20.7167    0.0000 O   0  0
    5.1734  -18.2245    0.0000 C   0  0
    0.1891  -22.7734    0.0000 C   0  0
    5.8667  -16.9812    0.0000 C   0  0
    0.1776  -21.9542    0.0000 C   0  0  2  0  0  0
    0.8995  -21.5417    0.0000 C   0  0
    3.7183  -16.5917    0.0000 F   0  0
    5.8781  -17.8062    0.0000 C   0  0
    0.8995  -19.0667    0.0000 O   0  0
    6.5886  -16.5573    0.0000 Cl  0  0
   -1.2489  -22.7620    0.0000 C   0  0
   -0.5442  -24.0109    0.0000 C   0  0
   -1.2489  -21.9370    0.0000 C   0  0
   -0.5270  -21.5359    0.0000 C   0  0
    0.1891  -19.4792    0.0000 C   0  0
    0.4624  -21.1799    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8 10  2  0
  9  4  1  0
 10  5  1  0
 11  9  1  0
 12  3  1  0
 13 18  1  0
 14 11  2  0
 15 12  2  0
 16  8  1  0
 17  9  2  0
 18 20  1  0
 19 23  2  0
 20 21  1  1
 21 16  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 19  1  0
 26 28  1  0
 27 13  1  0
 28 29  1  0
 29 20  1  0
 30 24  1  0
  8  7  1  0
 15  6  1  0
 14 19  1  0
 13 26  1  0
 20 31  1  6
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00007>
7.09691001300806

$$$$

          11280715472D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8917   -4.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.6667   -3.7625    0.0000 F   0  0  0  0  0  0           0  0  0
    1.4542   -4.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  6  1  0     0  0
 10 11  1  0     0  0
 11  6  2  0     0  0
 12 18  1  0     0  0
 13  5  1  0     0  0
 14  7  2  0     0  0
 15  3  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18 17  2  0     0  0
 19 22  1  0     0  0
 20 12  1  0     0  0
 21 15  2  0     0  0
 22 23  2  0     0  0
 23 17  1  0     0  0
 24  4  1  0     0  0
 25 20  2  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 29 20  1  0     0  0
 30 19  1  0     0  0
 31 23  1  0     0  0
 32 29  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 32  1  0     0  0
  2  3  1  0     0  0
  5 10  2  0     0  0
 14 21  1  0     0  0
 19 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.45593195564972

><pIC50 value against TTDS00007>
7.45593195564972

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.6027    1.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6016    0.9518    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3164    0.5390    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0328    0.9523    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0300    1.7828    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3146    2.1920    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7480    0.5409    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7492   -0.2841    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7429    2.1980    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4998    1.8618    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0495    2.4770    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6343    3.1900    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8280    3.0153    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8703    2.3938    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0354   -0.6977    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3234   -0.2825    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6101   -0.6954    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6109   -1.5213    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3311   -1.9325    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0414   -1.5172    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2087    1.6414    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7232    0.9733    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0610    0.2215    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8826    0.1378    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3654    0.8121    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0250    1.5612    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1865    0.7318    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5275   -0.0194    0.0000 C   0  0  3  0  0  0           0  0  0
   13.8083   -0.4250    0.0000 F   0  0  0  0  0  0           0  0  0
   15.2375    0.4000    0.0000 F   0  0  0  0  0  0           0  0  0
   14.8710   -0.7695    0.0000 F   0  0  0  0  0  0           0  0  0
  8 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  2  0     0  0
 14 21  1  0     0  0
  2  3  2  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  6  1  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 28 30  1  0     0  0
  4  7  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.25963731050576

><pIC50 value against TTDS00007>
6.13076828026902

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    6.4236  -23.6916    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4224  -24.5190    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1372  -24.9319    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8537  -24.5185    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8508  -23.6880    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1354  -23.2789    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5688  -24.9299    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5701  -25.7549    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5637  -23.2728    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3206  -23.6090    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8703  -22.9938    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4551  -22.2809    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6488  -22.4556    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6911  -23.0770    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8563  -26.1685    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1442  -25.7533    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4309  -26.1662    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4317  -26.9921    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1519  -27.4033    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8623  -26.9880    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0295  -23.8294    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8503  -23.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1863  -24.6672    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1470  -23.3257    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3280  -23.2459    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4896  -24.0809    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0082  -24.7490    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4948  -25.4133    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2771  -25.1558    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2737  -24.3323    0.0000 O   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 14 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 23 27  1  0     0  0
  6  1  1  0     0  0
 26 24  1  0     0  0
 10 11  1  0     0  0
 24 25  2  0     0  0
 25 22  1  0     0  0
 26 27  2  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13  9  2  0     0  0
  1  2  2  0     0  0
 11 14  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.07058107428571

><pIC50 value against TTDS00007>
6.85387196432176

$$$$

  CDK    9/16/09,9:56

 27 31  0  0  0  0  0  0  0  0999 V2000
   -5.1848  -19.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859  -20.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4711  -21.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729  -19.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7575  -19.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7541  -20.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0349  -21.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145  -20.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180  -19.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418  -19.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989  -21.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6099  -19.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552  -19.7191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5262  -18.5652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198  -18.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075  -19.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137  -19.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235  -18.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062  -17.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136  -17.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463  -18.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142  -16.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360  -16.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439  -16.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305  -15.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045  -15.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4920  -16.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.24412514432751

><pIC50 value against TTDS00007>
7.92081875395237

$$$$

          05080814032D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    3.8547  -29.5229    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6798  -29.5229    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9348  -28.7382    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2672  -28.2532    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5998  -28.7382    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0832  -30.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9082  -30.2393    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2672  -27.4282    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6424  -28.3174    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3622  -28.7206    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6317  -27.4924    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3156  -30.9567    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3409  -27.0706    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0594  -27.4782    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7681  -27.0572    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7577  -26.2313    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0330  -25.8283    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3273  -26.2516    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8972  -31.6652    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3039  -32.3821    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1298  -32.3884    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5473  -31.6719    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1382  -30.9578    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4659  -25.8102    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1856  -26.2135    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4552  -24.9852    0.0000 C   0  0  0  0  0  0           0  0  0
 11 13  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.1249387366083

><pIC50 value against TTDS00007>
6.74472749489669

$$$$

          11280715512D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -3.5181   -5.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5193   -5.9232    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8044   -6.3360    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0880   -5.9227    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0909   -5.0922    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8062   -4.6830    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3729   -6.3341    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3716   -7.1591    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3779   -4.6770    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6211   -5.0132    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0713   -4.3980    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4866   -3.6850    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2928   -3.8597    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7495   -4.4812    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0854   -7.5727    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7974   -7.1575    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5108   -7.5704    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5099   -8.3963    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7898   -8.8075    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0794   -8.3922    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0879   -5.2336    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6024   -5.9017    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9402   -6.6535    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7618   -6.7372    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2446   -6.0629    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9041   -5.3138    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0656   -6.1432    0.0000 C   0  0  0  0  0  0           0  0  0
 13  9  2  0     0  0
  1  2  2  0     0  0
 11 14  1  0     0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 14 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  6  1  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.11350927482752

><pIC50 value against TTDS00007>
5.97061622231479

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    3.3779  -10.5556    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2029  -10.5556    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4579   -9.7710    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7904   -9.2860    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1231   -9.7710    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6063  -11.2660    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4313  -11.2719    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7904   -8.4610    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1655   -9.3501    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8853   -9.7534    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1548   -8.5252    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8387  -11.9893    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8639   -8.1035    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5825   -8.5109    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2910   -8.0900    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2808   -7.2641    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5560   -6.8611    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8504   -7.2845    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4203  -12.6977    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8270  -13.4146    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6528  -13.4210    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0703  -12.7044    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6613  -11.9905    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5425   -6.0362    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5360   -5.2067    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7174   -6.0462    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3674   -6.0307    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.97469413473523

><pIC50 value against TTDS00007>
6.1249387366083

$$$$

          11280715222D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    8.3125   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0917   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0917   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8792   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6792   -0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  2  0     0  0
 12 14  1  0     0  0
 13  4  2  0     0  0
 14 15  2  0     0  0
 15  7  1  0     0  0
 16  3  1  0     0  0
 17 21  1  0     0  0
 18  9  2  0     0  0
 19 20  1  0     0  0
 20 12  1  0     0  0
 21 19  1  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
 31 26  1  0     0  0
 10  5  2  0     0  0
  8  6  2  0     0  0
 29 30  2  0     0  0
  9 12  1  0     0  0
 27 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.85387196432176

><pIC50 value against TTDS00007>
7.15490195998574

$$$$

          11280715502D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    6.0842    0.5252    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0830   -0.3024    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7982   -0.7155    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5149   -0.3020    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5120    0.5289    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7963    0.9382    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2252    0.9443    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9415    0.5343    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2220    1.7696    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9353    2.1848    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6468    1.7714    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6355    3.4220    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9257    3.0049    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2302   -0.7135    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2315   -1.5388    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5683   -2.0266    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8325   -2.8224    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6474   -2.8126    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2014   -3.4238    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0077   -3.2496    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2601   -2.4643    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7062   -1.8530    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8998   -2.0272    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3568    3.0122    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3574    2.1829    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0699    3.4276    0.0000 Br  0  0  0  0  0  0           0  0  0
  6  1  2  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
  1  2  1  0     0  0
  4 14  1  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 23 15  1  0     0  0
  7  9  1  0     0  0
  4  5  2  0     0  0
  9 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
 18 23  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 24 25  1  0     0  0
 11 25  2  0     0  0
  5  6  1  0     0  0
 24 12  2  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.35654732351381

><pIC50 value against TTDS00007>
6.02227639471115

$$$$

  SciTegic01161211233D

 26 29  0  0  0  0            999 V2000
    1.9506  -23.3118    0.0000 C   0  0
    1.9494  -24.1400    0.0000 C   0  0
    2.6650  -24.5533    0.0000 C   0  0
    2.6632  -22.8986    0.0000 C   0  0
    3.3793  -23.3081    0.0000 C   0  0
    3.3801  -24.1359    0.0000 C   0  0
    4.0962  -24.5472    0.0000 N   0  0
    4.0905  -22.8936    0.0000 C   0  0
    4.0979  -25.3731    0.0000 C   0  0
    4.8139  -25.7845    0.0000 C   0  0
    4.8465  -23.2227    0.0000 C   0  0
    5.3947  -22.6087    0.0000 N   0  0
    4.9801  -21.8974    0.0000 N   0  0
    4.1757  -22.0721    0.0000 N   0  0
    6.2167  -22.6438    0.0000 C   0  0
    6.5983  -23.3775    0.0000 C   0  0
    7.4226  -23.4128    0.0000 C   0  0
    7.8663  -22.7152    0.0000 C   0  0
    7.4797  -21.9806    0.0000 C   0  0
    6.6565  -21.9489    0.0000 C   0  0
    4.8123  -26.6080    0.0000 C   0  0
    5.5275  -27.0194    0.0000 C   0  0
    6.2428  -26.6049    0.0000 N   0  0
    6.2385  -25.7748    0.0000 C   0  0
    5.5227  -25.3672    0.0000 C   0  0
    8.6915  -22.7491    0.0000 Cl  0  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  6  7  1  0
  1  2  2  0
 15 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
  9 10  1  0
 10 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  1  0
 24 25  2  0
 25 10  1  0
  3  6  2  0
 18 26  1  0
M  END

><pIC50 value against TTDS00008>
6.56863623584101

><pIC50 value against TTDS00007>
6.88605664769316

$$$$

          11280715452D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   -0.2958   -0.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4167   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1292   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7125   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8542   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1750    1.3833    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4500    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    0.9708    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
   -1.7333    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.5458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5667   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.9417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.9083    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    2.1208    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12 13  1  0     0  0
 13 17  2  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16 14  2  0     0  0
 17 15  1  0     0  0
 18 20  2  0     0  0
 19  5  1  0     0  0
 20  9  1  0     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 16 13  1  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.45593195564972

><pIC50 value against TTDS00007>
6.45593195564972

$$$$

          11290715552D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -3.9306  -10.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9318  -11.2398    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2169  -11.6527    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2187   -9.9997    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5034  -10.4088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4985  -11.2399    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7066  -11.4921    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4395  -10.5578    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4417   -9.7300    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2298   -9.4764    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7145  -10.1475    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2261  -10.8159    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2293  -11.0409    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6466  -11.6518    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6563  -12.4711    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.3731  -12.8787    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3812  -13.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6716  -14.1217    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9523  -13.7157    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9426  -12.8881    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6808  -14.9466    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2353  -11.8657    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0206  -12.1185    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5037  -11.4497    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0169  -10.7837    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3287  -11.4473    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500  -11.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750  -11.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875  -12.1603    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125  -12.1603    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6221  -12.8754    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4464  -12.8757    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8597  -12.1607    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4428  -11.4439    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6199  -11.4471    0.0000 C   0  0  0  0  0  0           0  0  0
 11  5  1  0     0  0
 11 12  2  0     0  0
  1  2  2  0     0  0
  5  4  2  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
  9 10  1  0     0  0
 18 21  1  0     0  0
 13 22  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  8  9  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 13  1  0     0  0
 10 11  1  0     0  0
 24 26  1  0     0  0
 12  8  1  0     0  0
 26 27  3  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  8 13  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  2 14  1  0     0  0
 30 31  2  0     0  0
  6  7  1  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7 12  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDS00007>
8.69897000433602

$$$$

  SciTegic01161211243D

 38 41  0  0  0  0            999 V2000
   -5.6853  -18.7062    0.0000 C   0  0
   -5.6864  -19.5296    0.0000 C   0  0
   -4.9657  -19.9449    0.0000 C   0  0
   -4.9677  -18.2910    0.0000 C   0  0
   -4.2552  -18.7023    0.0000 C   0  0
   -4.2549  -19.5297    0.0000 C   0  0
   -3.4665  -19.7820    0.0000 N   0  0
   -2.9884  -19.1200    0.0000 C   0  0
   -3.4671  -18.4494    0.0000 C   0  0
   -2.1629  -19.1242    0.0000 O   0  0
   -3.2121  -17.6583    0.0000 C   0  0
   -3.7722  -17.0467    0.0000 C   0  0
   -3.5168  -16.2606    0.0000 C   0  0
   -4.0715  -15.6493    0.0000 C   0  0
   -4.8741  -15.8284    0.0000 C   0  0
   -5.1276  -16.6070    0.0000 C   0  0
   -4.5755  -17.2236    0.0000 C   0  0
   -2.4107  -17.4878    0.0000 N   0  0
   -2.1558  -16.6967    0.0000 C   0  0
   -1.3552  -16.5239    0.0000 C   0  0
   -1.1003  -15.7337    0.0000 C   0  0
   -1.6561  -15.1254    0.0000 C   0  0
   -2.4615  -15.3042    0.0000 C   0  0
   -2.7124  -16.0897    0.0000 C   0  0
   -6.4022  -19.9449    0.0000 C   0  0
   -7.1222  -19.5303    0.0000 O   0  0
   -6.4018  -20.7702    0.0000 O   0  0
   -7.1217  -18.7050    0.0000 C   0  0
   -1.4063  -14.3372    0.0000 N   0  0
   -0.5970  -14.1615    0.0000 C   0  0
   -1.9613  -13.7246    0.0000 C   0  0
   -0.0420  -14.7695    0.0000 C   0  0
    0.7674  -14.5937    0.0000 N   0  0
    1.3835  -15.1398    0.0000 C   0  0
    1.0953  -13.8373    0.0000 C   0  0
   -1.7116  -12.9408    0.0000 C   0  0
   -2.7662  -13.9048    0.0000 O   0  0
   -0.2917  -15.5578    0.0000 O   0  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 29 31  1  0
 14 15  2  0
 30 32  1  0
  5  4  2  0
 32 33  1  0
 33 34  1  0
 15 16  1  0
  6  7  1  0
 35 33  1  0
 16 17  2  0
 31 36  1  0
 17 12  1  0
 31 37  2  0
  7  8  1  0
 32 38  2  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00007>
7.21467016498923

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.8267  -13.6322    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5426  -13.2191    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5398  -12.3890    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8249  -11.9802    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1123  -13.2195    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1089  -12.3911    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3199  -12.1384    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8357  -12.8106    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3254  -13.4787    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0620  -11.3552    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8223  -11.1600    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375  -10.7478    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5372   -9.9241    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8224   -9.5116    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1063   -9.9289    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1101  -10.7512    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8206   -8.6871    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5337   -8.2732    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5319   -7.4487    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2487   -8.6840    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9618   -8.2702    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6769   -8.6827    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3896   -8.2696    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3883   -7.4442    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6683   -7.0337    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9586   -7.4491    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6637   -6.2091    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0739  -14.2639    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  4 11  1  0     0  0
  6  7  1  0     0  0
 14 17  1  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
  9 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.74472749489669

><pIC50 value against TTDS00007>
8.15490195998574

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.7833   -0.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0708   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5000    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.7708    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.0667   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.7042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.6458    1.5958    0.0000 Cl  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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 16  2  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 19 17  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.61978875828839

><pIC50 value against TTDS00007>
6.61978875828839

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.6833   -0.0917    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0292   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1000   -0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.7458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1208    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.7208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1792   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    2.4000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.5583   -0.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6167   -1.7667    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  2  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
 12  6  2  0     0  0
 13  3  2  0     0  0
 14  7  1  0     0  0
 15  8  2  0     0  0
 16 15  1  0     0  0
 17 19  2  0     0  0
 18  6  1  0     0  0
 19 11  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 17  1  0     0  0
 14 16  2  0     0  0
 12 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDS00007>
5.85387196432176

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.4042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6917   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292    0.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -5.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -3.4667    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9 14  1  0     0  0
 10  4  1  0     0  0
 11 24  1  0     0  0
 12  7  1  0     0  0
 13 15  1  0     0  0
 14 16  2  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 17  2  0     0  0
 26 17  1  0     0  0
 27 18  2  0     0  0
 28 27  1  0     0  0
  4  3  1  0     0  0
  9 13  2  0     0  0
 28 19  2  0     0  0
 11 23  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.67778070526608

><pIC50 value against TTDS00007>
6.61978875828839

$$$$

  SciTegic12201110432D

 28 32  0  0  0  0            999 V2000
   -3.0032   -0.6303    0.0000 O   0  0
   -2.1962   -0.8018    0.0000 C   0  0
   -1.9413   -1.5864    0.0000 N   0  0
   -2.4933   -2.1995    0.0000 C   0  0
   -3.2779   -2.4545    0.0000 C   0  0
   -2.6648   -3.0065    0.0000 C   0  0
   -1.6442   -0.1887    0.0000 N   0  0
   -1.8991    0.5959    0.0000 C   0  0
   -2.6837    0.8509    0.0000 C   0  0
   -2.6837    1.6759    0.0000 N   0  0
   -1.8991    1.9308    0.0000 N   0  0
   -1.4142    1.2634    0.0000 C   0  0
   -0.5892    1.2634    0.0000 C   0  0
   -0.1043    0.5959    0.0000 N   0  0
    0.6804    0.8509    0.0000 C   0  0
    1.3948    0.4384    0.0000 C   0  0
    2.1093    0.8509    0.0000 C   0  0
    2.8238    0.4384    0.0000 C   0  0
    2.8238   -0.3866    0.0000 N   0  0
    3.5382   -0.7991    0.0000 C   0  0
    3.5382   -1.6241    0.0000 C   0  0
    2.8238   -2.0366    0.0000 O   0  0
    2.1093   -1.6241    0.0000 C   0  0
    2.1093   -0.7991    0.0000 C   0  0
    2.1093    1.6759    0.0000 C   0  0
    1.3948    2.0884    0.0000 C   0  0
    0.6804    1.6759    0.0000 C   0  0
   -0.1043    1.9308    0.0000 N   0  0
  2  1  2  0
  2  3  1  0
  2  7  1  0
  4  3  1  0
  4  6  1  0
  4  5  1  0
  5  6  1  0
  8  7  1  0
 12  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  2  0
 12 13  1  0
 13 28  2  0
 13 14  1  0
 15 14  1  0
 15 27  1  0
 15 16  2  0
 16 17  1  0
 17 25  2  0
 17 18  1  0
 18 19  1  0
 24 19  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00007>
8

$$$$

  SciTegic01161211273D

 38 41  0  0  0  0            999 V2000
    3.5041  -18.2766    0.0000 C   0  0
    3.5029  -19.0988    0.0000 C   0  0
    4.2181  -19.5135    0.0000 C   0  0
    4.2161  -17.8621    0.0000 C   0  0
    4.9275  -18.2728    0.0000 C   0  0
    4.9278  -19.0989    0.0000 C   0  0
    5.7149  -19.3508    0.0000 N   0  0
    6.1925  -18.6898    0.0000 C   0  0
    5.7145  -18.0203    0.0000 C   0  0
    7.0210  -18.6940    0.0000 O   0  0
    5.9690  -17.2303    0.0000 C   0  0
    5.4142  -16.6197    0.0000 C   0  0
    5.6693  -15.8348    0.0000 C   0  0
    5.1109  -15.2244    0.0000 C   0  0
    4.3096  -15.4033    0.0000 C   0  0
    4.0565  -16.1851    0.0000 C   0  0
    4.6077  -16.7963    0.0000 C   0  0
    6.7693  -17.0601    0.0000 N   0  0
    7.0282  -16.2702    0.0000 C   0  0
    7.8230  -16.0977    0.0000 C   0  0
    8.0777  -15.3087    0.0000 C   0  0
    7.5271  -14.7013    0.0000 C   0  0
    6.7185  -14.8799    0.0000 C   0  0
    6.4680  -15.6642    0.0000 C   0  0
    2.7882  -19.5135    0.0000 C   0  0
    2.0733  -19.0995    0.0000 O   0  0
    2.7887  -20.3375    0.0000 O   0  0
    2.0728  -18.2755    0.0000 C   0  0
    7.7765  -13.9143    0.0000 N   0  0
    8.5802  -13.7389    0.0000 C   0  0
    7.2178  -13.3027    0.0000 C   0  0
    9.1387  -14.3460    0.0000 C   0  0
    7.4716  -12.5201    0.0000 C   0  0
    6.4142  -13.4826    0.0000 O   0  0
    9.9424  -14.1704    0.0000 C   0  0
   10.4967  -14.7776    0.0000 N   0  0
   11.3047  -14.6021    0.0000 C   0  0
   10.2473  -15.5647    0.0000 C   0  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 29 31  1  0
 14 15  2  0
 30 32  1  0
  5  4  2  0
 31 33  1  0
 15 16  1  0
 31 34  2  0
  6  7  1  0
 32 35  1  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 36 37  1  0
  7  8  1  0
 36 38  1  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDS00007>
7.55284196865778

$$$$

          11280715502D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    9.2152   -7.4666    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2141   -8.2940    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9289   -8.7069    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9271   -7.0539    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6425   -7.4630    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6432   -8.2898    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3585   -8.7008    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0736   -8.2860    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0688   -7.4561    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3529   -7.0488    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4993   -8.7059    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4986   -9.5309    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7838   -9.9429    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2128   -9.9440    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0714   -9.5270    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3571   -9.9383    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3560  -10.7641    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0752  -11.1771    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7866  -10.7634    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5023  -11.1736    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5050  -11.9986    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2208  -12.4089    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2207  -13.2344    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9356  -13.6446    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6498  -13.2297    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6445  -12.4005    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9290  -11.9941    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  3  6  2  0     0  0
 12 14  2  0     0  0
  6  7  1  0     0  0
 13 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
  5  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 13  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
  2 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 11 12  1  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
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDS00007>
7.82390874094432

$$$$

          11280715502D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    1.4402    0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4391   -0.0107    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1539   -0.4235    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8703   -0.0102    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8675    0.8203    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1521    1.2295    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5804    1.2355    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2964    0.8257    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5773    2.0605    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2902    2.4757    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0014    2.0623    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9902    3.7123    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2807    3.2955    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5855   -0.4216    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5867   -1.2466    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8716   -1.6586    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3044   -2.4770    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2999   -1.6541    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4144   -3.7017    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5882   -2.8950    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8736   -2.4811    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2599   -3.0341    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5974   -3.7879    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7112    3.3027    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7118    2.4784    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4960    2.2242    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9801    2.8915    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4950    3.5580    0.0000 O   0  0  0  0  0  0           0  0  0
 13 10  2  0     0  0
  1  2  2  0     0  0
  4 14  1  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
 16 21  2  0     0  0
  7  8  2  0     0  0
 20 17  1  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
 20 21  1  0     0  0
  7  9  1  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
 19 20  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 11 25  2  0     0  0
  5  6  2  0     0  0
 24 12  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.63827216398241

><pIC50 value against TTDS00007>
6.44369749923271

$$$$

          11280715072D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -4.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5375   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5375   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -7.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.7542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9667   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -4.6542    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8 10  2  0     0  0
  9  8  1  0     0  0
 10  7  1  0     0  0
 11 14  1  0     0  0
 12  4  1  0     0  0
 13 22  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18  9  1  0     0  0
 19  5  1  0     0  0
 20  6  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 27  1  0     0  0
 27 19  2  0     0  0
  4  3  1  0     0  0
 26 20  2  0     0  0
 11  9  2  0     0  0
 13 21  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDS00007>
6.58502665202918

$$$$

          11280715472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 16  1  0     0  0
  9  6  2  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 21  1  0     0  0
 18  8  1  0     0  0
 19 11  1  0     0  0
 20 13  2  0     0  0
 21 22  2  0     0  0
 22 15  1  0     0  0
 23  4  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 19  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 28  1  0     0  0
 33 29  1  0     0  0
  2  3  1  0     0  0
 19 12  2  0     0  0
 10 20  1  0     0  0
 17  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.74472749489669

><pIC50 value against TTDS00007>
8.74472749489669

$$$$

          05080814032D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    3.5156  -21.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3406  -21.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5956  -20.8362    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9281  -20.3511    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2607  -20.8362    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7440  -22.3312    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5691  -22.3372    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9281  -19.5261    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3032  -20.4153    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0231  -20.8186    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2925  -19.5903    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9764  -23.0547    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0016  -19.1686    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7203  -19.5761    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4288  -19.1550    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4186  -18.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6938  -17.9262    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9882  -18.3496    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5581  -23.7630    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9648  -24.4800    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7906  -24.4864    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2082  -23.7698    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7990  -23.0558    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875  -17.0968    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6829  -16.2718    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8624  -17.1022    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5124  -17.0869    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1358  -19.5673    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8464  -19.9799    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7209  -20.2804    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5481  -18.8526    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
 15 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.82390874094432

><pIC50 value against TTDS00007>
6.13076828026902

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -4.5057  -29.4263    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6807  -29.4263    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4257  -28.6416    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0932  -28.1566    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.7606  -28.6416    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2773  -30.1367    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4522  -30.1426    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0932  -27.3316    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7180  -28.2209    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9982  -28.6240    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7288  -27.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0449  -30.8601    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0196  -26.9741    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3010  -27.3816    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5924  -26.9606    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6027  -26.1347    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3274  -25.7318    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0331  -26.1551    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4632  -31.5685    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0565  -32.2854    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2306  -32.2918    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8132  -31.5752    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2223  -30.8612    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1054  -25.7136    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8159  -25.2965    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3143  -25.0033    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5252  -26.4239    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.3411  -24.9069    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
 17 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.16115090926274

><pIC50 value against TTDS00007>
6.48148606012211

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.2914  -18.8902    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0078  -18.4769    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0050  -17.6463    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2896  -17.2372    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2843  -16.4151    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9992  -16.0010    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9971  -15.1768    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2808  -14.7656    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5652  -15.1847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5708  -16.0075    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7895  -18.7322    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5766  -18.4773    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5763  -17.6494    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7881  -17.3952    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3040  -18.0668    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5309  -16.6113    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2772  -13.9406    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9899  -13.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7062  -13.9345    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9864  -12.7001    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4189  -13.5189    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1317  -13.9320    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8438  -13.5172    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8407  -12.6913    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1195  -12.2821    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4102  -12.6993    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2931  -19.7129    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0075  -20.1256    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5599  -13.9269    0.0000 Cl  0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  1 27  1  0     0  0
  6  7  1  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDS00007>
7.42021640338319

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
   -1.8308  -18.6315    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8320  -19.4590    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1170  -19.8719    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1188  -18.2187    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4035  -18.6279    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4027  -19.4548    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3127  -19.8658    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0278  -19.4510    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0231  -18.6210    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3071  -18.2136    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3027  -17.3886    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7327  -18.2033    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4447  -17.7864    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0151  -16.9723    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8374  -16.9687    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4212  -16.2564    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4158  -15.4313    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1330  -15.0130    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1280  -14.1887    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4102  -13.7800    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6960  -14.2015    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7045  -15.0245    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5455  -18.2191    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5457  -17.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5469  -19.8709    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2611  -19.4579    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750  -19.8698    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6895  -19.4572    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4042  -19.8695    0.0000 C   0  0  0  0  0  0           0  0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDS00007>
5.53760200210104

$$$$

  CDK    9/16/09,9:49

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.8285   -6.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -6.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -5.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -5.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -6.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -5.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -5.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -6.0482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -6.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669   -7.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -7.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -8.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413   -6.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -7.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -8.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -8.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -8.8856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2343   -9.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585   -9.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919   -8.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677  -10.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458  -10.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062   -9.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172   -8.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8841   -8.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6163   -8.7267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5025   -9.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  6  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 25  1  0  0  0  0 
  9 10  1  0  0  0  0 
 24 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 20  1  0  0  0  0 
 24 25  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.13076828026902

><pIC50 value against TTDS00007>
6.56863623584101

$$$$

          11280715462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.6208   -0.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0917   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0333   -0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5292   -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
    0.8167    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    1.4958    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.0583    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.8375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.4833    2.3208    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 16  2  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17 20  1  0     0  0
 18 17  1  0     0  0
 19 12  1  0     0  0
 20 13  2  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 19 17  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.27572413039921

><pIC50 value against TTDS00007>
6.27572413039921

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    3.9875   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9875   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -1.2875    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9875   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    0.3625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5625   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -2.5250    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 21  2  0     0  0
 10  7  1  0     0  0
 11 16  2  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 12  1  0     0  0
 23 12  2  0     0  0
 24 25  1  0     0  0
 25 18  2  0     0  0
  4  3  1  0     0  0
 17 11  1  0     0  0
 19 24  2  0     0  0
 20  9  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.88605664769316

><pIC50 value against TTDS00007>
7.15490195998574

$$$$

          11280715462D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    0.5000   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5000    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3583   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -3.0417    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2208   -3.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9292    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0833   -0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2208   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292    3.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3625   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0750   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    3.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  6  2  0     0  0
 11 17  1  0     0  0
 12 10  1  0     0  0
 13 30  1  0     0  0
 14 25  1  0     0  0
 15  5  2  0     0  0
 16  5  1  0     0  0
 17  9  2  0     0  0
 18 19  1  0     0  0
 19 16  2  0     0  0
 20 15  1  0     0  0
 21  7  2  0     0  0
 22  7  1  0     0  0
 23 12  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 20  1  0     0  0
 29 19  1  0     0  0
 30 31  1  0     0  0
 31 33  1  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
 34 22  1  0     0  0
 35 28  1  0     0  0
 36 29  1  0     0  0
 37 34  1  0     0  0
  9  6  1  0     0  0
 20 18  2  0     0  0
 11 12  2  0     0  0
 14 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.29242982390206

><pIC50 value against TTDS00007>
6.05551732784983

$$$$

          11280715502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    7.6967   -0.3495    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5247   -0.3495    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7811    0.4376    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1128    0.9278    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4446    0.4376    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5686    0.6908    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2385    0.2056    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9098    0.6889    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6563    1.4769    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8284    1.4780    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6971    0.4332    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0122   -1.0207    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8394   -1.0193    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2471   -1.7349    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3141    0.9878    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1115    1.7557    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0995    0.7264    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7120    1.2801    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5422    2.0912    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7501    2.3457    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1408    1.7944    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0597   -3.1655    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4755   -2.4496    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0660   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2353   -3.1604    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8321   -2.4440    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1543    2.6425    0.0000 C   0  0  3  0  0  0           0  0  0
   14.9377    2.3881    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9828    3.4482    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 11 15  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 14 26  2  0     0  0
  3  6  1  0     0  0
 25 22  2  0     0  0
  5  1  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
  6  7  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 19 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.35654732351381

><pIC50 value against TTDS00007>
6.11350927482752

$$$$

          05080814042D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
   -3.9681   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9693   -2.9773    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2544   -3.3902    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2562   -1.7372    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5409   -2.1463    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5401   -2.9732    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8248   -3.3841    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1098   -2.9694    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1145   -2.1394    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8304   -1.7322    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8348   -0.9072    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4050   -1.7218    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3069   -1.3050    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1225   -0.4909    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3003   -0.4874    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7165    0.2249    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7219    1.0499    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0048    1.4681    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0098    2.2923    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7275    2.7010    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4416    2.2794    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4331    1.4566    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6827   -1.7376    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6829   -0.9126    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6841   -3.3893    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3982   -2.9762    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  3  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.67778070526608

><pIC50 value against TTDS00007>
5.79588001734407

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   20.0777  -17.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0766  -18.4732    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7914  -18.8860    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7896  -17.2330    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5050  -17.6422    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5057  -18.4690    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2210  -18.8800    0.0000 N   0  0  0  0  0  0           0  0  0
   22.9361  -18.4652    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9313  -17.6352    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2154  -17.2280    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2110  -16.4030    0.0000 N   0  0  0  0  0  0           0  0  0
   23.6408  -17.2176    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3527  -16.8008    0.0000 N   0  0  0  0  0  0           0  0  0
   22.9233  -15.9867    0.0000 C   0  0  2  0  0  0           0  0  0
   23.7456  -15.9832    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3293  -15.2709    0.0000 C   0  0  1  0  0  0           0  0  0
   23.3239  -14.4460    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0410  -14.0277    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0360  -13.2035    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3183  -12.7948    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6042  -13.2164    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6127  -14.0392    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3618  -18.8851    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6476  -18.4720    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9328  -18.8840    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2187  -18.4709    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5039  -18.8828    0.0000 N   0  0  3  0  0  0           0  0  0
   15.7955  -18.4659    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0829  -18.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0780  -19.6997    0.0000 N   0  0  3  0  0  0           0  0  0
   15.7919  -20.1149    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5108  -19.7049    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3632  -17.2335    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6488  -17.6461    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3616  -20.1089    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  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
 14 16  1  0     0  0
  1 33  1  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
  1  2  2  0     0  0
 30 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDS00007>
6.95860731484177

$$$$

  CDK    9/16/09,9:48

 23 26  0  0  0  0  0  0  0  0999 V2000
   12.3589    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3577   -0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0727   -0.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0709    1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7863    0.7371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7912   -0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   -0.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0679    0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    0.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6463    1.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6475    1.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9336    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2182    1.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2210    1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9355    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5029    2.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7840    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8428   -1.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2925   -1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5516   -2.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3604   -2.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9098   -2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6478   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  1 10  1  0  0  0  0 
  5  4  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  2  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  2  0  0  0  0 
 20 21  2  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  7 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.53760200210104

><pIC50 value against TTDS00007>
6.82390874094432

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -3.8058  -13.9286    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8070  -14.7562    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0941  -15.1691    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0960  -13.5158    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3779  -13.9246    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3773  -14.7515    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5906  -15.0066    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5915  -13.6686    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1106  -14.3361    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3271  -14.0850    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3238  -13.2623    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1053  -13.0050    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3384  -14.5726    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3327  -15.3937    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1163  -15.6518    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6039  -14.9862    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1216  -14.3169    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4289  -14.9895    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8386  -15.7056    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6636  -15.7088    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0733  -16.4249    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0789  -14.9959    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8983  -16.4280    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3065  -17.1447    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1307  -17.1482    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5467  -16.4349    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1327  -15.7165    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3098  -15.7164    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5205  -13.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2346  -13.9299    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.9485  -13.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6677  -13.9263    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6641  -14.7517    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.9494  -15.1658    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2312  -14.7545    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3877  -15.1621    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4233  -16.4184    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3717  -16.4370    0.0000 Br  0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  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
 15 16  2  0     0  0
 33 36  1  0     0  0
 16 17  1  0     0  0
 19 37  1  0     0  0
 17 13  1  0     0  0
 26 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDS00007>
7.42021640338319

$$$$

          11280715332D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    2.4292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.3500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.3542   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2083   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -3.3417    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  2  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8 12  2  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  7  2  0     0  0
 12  5  1  0     0  0
 13  6  2  0     0  0
 14 18  2  0     0  0
 15 17  2  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 21  1  0     0  0
  4  8  1  0     0  0
 15 10  1  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.82390874094432

><pIC50 value against TTDS00007>
5.82390874094432

$$$$

          11280715472D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    2.7917    1.4125    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6292   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3833    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2083    0.4000    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.8333    1.6833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4833    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167    1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6833   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  2  2  0     0  0
  4 14  1  0     0  0
  5  6  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8 18  1  0     0  0
  9 13  2  0     0  0
 10  3  1  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 11  1  0     0  0
 14 17  1  0     0  0
 15  7  1  0     0  0
 16  5  1  0     0  0
 17 16  2  0     0  0
 18  4  2  0     0  0
 19  1  2  0     0  0
 20  1  2  0     0  0
 21 23  2  0     0  0
 22 11  2  0     0  0
 23 22  1  0     0  0
 24  1  1  0     0  0
 25 21  1  0     0  0
 26  7  1  0     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 28  2  0     0  0
 30 25  1  0     0  0
 31 24  1  0     0  0
 21  9  1  0     0  0
 10  5  2  0     0  0
 27 14  2  0     0  0
  8 15  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDS00007>
6.76955107862173

$$$$

  CDK    9/16/09,10:1

 25 28  0  0  0  0  0  0  0  0999 V2000
   -1.4375   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7057   -1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311   -1.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515    0.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774   -0.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -0.6383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8383    0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8437    1.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9789    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426    3.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    3.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    3.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    2.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637    1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113    1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7675   -2.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -2.5871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25  1  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 24  2  0  0  0  0 
  8  9  1  0  0  0  0 
 24 25  1  0  0  0  0 
  9 10  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 15  2  0  0  0  0 
 15 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 16 23  1  0  0  0  0 
 19 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.08618614761628

><pIC50 value against TTDS00007>
5.96257350205938

$$$$

  CDK    9/16/09,10:1

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5165   -1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088    0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    1.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8338    0.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761    0.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4511    0.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264    0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797    3.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    3.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2267    2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    1.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517    2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8791    2.4835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0440    3.3026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571    1.6526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -1.1844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -1.6751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
  4  6  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 16  2  0  0  0  0 
  5  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3 25  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 14 21  1  0  0  0  0 
 25 26  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.38721614328026

><pIC50 value against TTDS00007>
6.76955107862173

$$$$

  CDK    9/16/09,9:48

 30 34  0  0  0  0  0  0  0  0999 V2000
    1.4653   -4.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -5.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -5.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -4.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -5.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -5.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -4.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -3.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -3.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -2.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -4.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -2.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -3.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   -4.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -3.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576   -4.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -5.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -5.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -5.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   -6.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -6.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577   -7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -7.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -7.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  1 10  1  0  0  0  0 
  5  4  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  2  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  2  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  1  0  0  0  0 
 27 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  7 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDS00007>
7.50863830616573

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.8444  -13.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8432  -14.6648    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5581  -15.0777    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2745  -14.6644    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2716  -13.8338    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5563  -13.4247    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9896  -15.0757    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9909  -15.9007    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9846  -13.4186    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7414  -13.7549    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2912  -13.1397    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8759  -12.4267    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0697  -12.6014    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1120  -13.2228    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2771  -16.3143    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5651  -15.8991    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8517  -16.3121    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8526  -17.1380    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5727  -17.5492    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2831  -17.1339    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4504  -13.9752    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9649  -14.6433    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3027  -15.3952    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1243  -15.4789    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6070  -14.8046    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2666  -14.0554    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4637  -16.2308    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9822  -16.9007    0.0000 C   0  0  3  0  0  0           0  0  0
   13.6917  -17.3125    0.0000 F   0  0  0  0  0  0           0  0  0
   12.2625  -16.4875    0.0000 F   0  0  0  0  0  0           0  0  0
   12.5082  -17.5760    0.0000 F   0  0  0  0  0  0           0  0  0
  8 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  2  0     0  0
 14 21  1  0     0  0
  2  3  2  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  6  1  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 28 30  1  0     0  0
  4  7  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.44369749923271

><pIC50 value against TTDS00007>
6.32790214206428

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.2000   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792   -3.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -1.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6250   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0625   -1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.6208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4792    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.5792    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  3  2  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11 24  2  0     0  0
 12  7  1  0     0  0
 13  9  2  0     0  0
 14 13  1  0     0  0
 15 21  1  0     0  0
 16 13  1  0     0  0
 17 10  1  0     0  0
 18 15  1  0     0  0
 19 12  2  0     0  0
 20 12  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
 25 17  1  0     0  0
 26 17  2  0     0  0
  6  5  2  0     0  0
 15 22  2  0     0  0
 14  8  2  0     0  0
 11 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.18708664335714

><pIC50 value against TTDS00007>
6.18708664335714

$$$$

  SciTegic05061116452D

 26 27  0  0  0  0            999 V2000
   -3.3180    2.0455    0.0000 C   0  0
   -3.3192    1.2233    0.0000 C   0  0
   -2.6088    0.8130    0.0000 C   0  0
   -2.6106    2.4556    0.0000 C   0  0
   -1.8997    2.0491    0.0000 C   0  0
   -1.8963    1.2212    0.0000 C   0  0
   -1.1816    0.8125    0.0000 C   0  0
   -1.1884    2.4682    0.0000 C   0  0
   -0.4691    2.0549    0.0000 O   0  0
   -0.4681    1.2255    0.0000 C   0  0
    0.2468    0.8139    0.0000 C   0  0
    0.2448    2.4729    0.0000 C   0  0  2  0  0  0
    0.9642    2.0568    0.0000 C   0  0
    0.9647    1.2254    0.0000 C   0  0  2  0  0  0
    1.6809    0.8125    0.0000 C   0  0  1  0  0  0
    2.4012    1.2262    0.0000 C   0  0
    2.4009    2.0575    0.0000 C   0  0
    1.6800    2.4752    0.0000 C   0  0
   -2.6130    3.2754    0.0000 O   0  0
   -4.0295    0.8140    0.0000 O   0  0
   -4.7391    1.2244    0.0000 C   0  0
   -1.1930    3.2881    0.0000 O   0  0
    0.2426    3.2927    0.0000 C   0  0
    3.1110    0.8157    0.0000 O   0  0
    1.6802   -0.0074    0.0000 O   0  0
    1.5403    1.8094    0.0000 O   0  0
 13 12  1  0
  2  3  1  0
  3  6  2  0
  1  2  2  0
  5  8  1  0
  6  7  1  0
  7 10  2  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  9  8  1  0
  4 19  1  0
  5  4  2  0
  2 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
  8 22  2  0
 12 23  1  1
  9 12  1  0
 16 24  2  0
 10 11  1  0
 15 25  1  1
 11 14  1  0
 14 26  1  1
M  END

><pIC50 value against TTDS00008>
9.30980391997149

><pIC50 value against TTDS00007>
7.92081875395237

$$$$

  CDK    9/16/09,9:49

 29 33  0  0  0  0  0  0  0  0999 V2000
   10.9664   -6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6828   -6.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6800   -5.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9646   -5.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516   -6.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2482   -5.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4588   -5.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9743   -5.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648   -6.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0700   -7.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2453   -7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5011   -8.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185   -6.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9945   -6.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -7.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0356   -8.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8581   -8.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2924   -8.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9020   -9.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774   -9.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6473   -8.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711  -10.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934  -10.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4323   -9.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8234   -8.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913   -8.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5682   -8.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -8.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135   -9.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  6  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 25  1  0  0  0  0 
  9 10  1  0  0  0  0 
 24 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 20  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  2  0  0  0  0 
 25 26  2  0  0  0  0 
  5  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 13  2  0  0  0  0 
 27 28  2  0  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 24  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDS00007>
6.52287874528034

$$$$

  Mrv0541 04051115152D          

 24 26  0  0  0  0            999 V2000
   -1.3315    3.5320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    0.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    0.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -0.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  5  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  7  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDS00007>
6.74472749489669

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -2.6828   -3.5612    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6841   -4.3887    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9711   -4.8017    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9731   -3.1484    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2550   -3.5572    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2544   -4.3841    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4677   -4.6392    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4686   -3.3012    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0123   -3.9687    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7957   -3.7175    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7990   -2.8948    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0176   -2.6376    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4612   -4.2052    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4556   -5.0263    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2393   -5.2844    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7269   -4.6188    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2445   -3.9495    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5519   -4.6221    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3991   -4.8003    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1107   -4.3796    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.1117   -3.5619    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8271   -3.1421    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5390   -3.5512    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.5429   -4.3761    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8287   -4.7904    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2520   -3.1362    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9615   -5.3381    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7865   -5.3413    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1962   -6.0574    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2017   -4.6284    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0212   -6.0606    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4293   -6.7773    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2536   -6.7808    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6697   -6.0674    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2555   -5.3490    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4326   -5.3489    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6629   -7.4971    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6683   -4.6347    0.0000 Cl  0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.10237290870956

><pIC50 value against TTDS00007>
5.64301859900687

$$$$

          11280715452D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -1.1208    0.1083    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4083   -0.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3042    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.5417    0.0000 N   0  3  0  0  0  0           0  0  0
    1.0167   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5333   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -2.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    3.8792   -1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3042    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    0.9375    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.2708    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833    1.7583    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  7  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7 16  2  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  4  1  0     0  0
 14  4  2  0     0  0
 15  3  2  0     0  0
 16 10  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  6  1  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 20  1  0     0  0
 22 20  1  0     0  0
  8  7  1  0     0  0
M  CHG  2   4   1  13  -1
M  END

><pIC50 value against TTDS00008>
6.20760831050175

><pIC50 value against TTDS00007>
6.20760831050175

$$$$

          11280715072D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.7042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -0.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1375   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4167   -5.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1375   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -3.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9875   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -7.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7167   -0.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3875   -0.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0500   -0.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9875   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.5792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.8500   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -5.3000    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  4  2  0     0  0
  6  8  2  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12 11  2  0     0  0
 13  6  1  0     0  0
 14 25  1  0     0  0
 15  2  1  0     0  0
 16  2  1  0     0  0
 17  2  1  0     0  0
 18 10  1  0     0  0
 19 12  1  0     0  0
 20 10  1  0     0  0
 21 13  1  0     0  0
 22  7  1  0     0  0
 23  8  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 22  2  0     0  0
 29 28  1  0     0  0
 19 18  2  0     0  0
  6  5  1  0     0  0
 29 23  2  0     0  0
 24 14  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDS00007>
6.22184874961636

$$$$

  Mrv0541 04051115152D          

 22 24  0  0  0  0            999 V2000
   -1.0655   -0.4796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -1.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    0.7579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800    2.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0655    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2089    0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -1.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -0.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
 10  9  2  0  0  0  0
  9 21  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDS00007>
6.69897000433602

$$$$

          11280715532D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   12.5156    2.8234    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5144    1.9957    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2273    1.5829    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9467    1.9963    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9435    2.8274    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2253    3.2362    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6615    1.5845    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6622    0.7594    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3756    1.9976    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7993    1.5843    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0853    1.9978    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3703    1.5863    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6218    1.9248    0.0000 S   0  0  0  0  0  0           0  0  0
    9.0681    1.3119    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4813    0.5964    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2889    0.7697    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2477    1.3988    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7623    0.7316    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9428    0.8236    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4576    0.1573    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7926   -0.5975    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6175   -0.6822    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0990   -0.0151    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8008    3.2353    0.0000 F   0  0  0  0  0  0           0  0  0
   16.0905    1.5858    0.0000 C   0  0  3  0  0  0           0  0  0
   14.6560    3.2435    0.0000 F   0  0  0  0  0  0           0  0  0
   16.5074    0.8747    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9179    1.5898    0.0000 C   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
  3  4  1  0     0  0
 12 13  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
  7  8  2  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  2 10  1  0     0  0
 20 21  2  0     0  0
  2  3  2  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  5  6  1  0     0  0
  1 24  1  0     0  0
 11 12  1  0     0  0
  9 25  1  0     0  0
 13 14  1  0     0  0
  5 26  1  0     0  0
  6  1  2  0     0  0
  1  2  1  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.63827216398241

><pIC50 value against TTDS00007>
6.39794000867204

$$$$

  CDK    9/16/09,9:51

 44 51  0  0  0  0  0  0  0  0999 V2000
   -1.7500   -1.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -0.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    0.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7543   -0.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318   -0.5523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762    0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6228    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3794    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    2.7128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7185    2.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    2.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    1.9401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626    3.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   -0.5168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -0.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -0.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104    1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    2.0765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3160    2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -2.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238   -3.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -2.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -1.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
  7 10  2  0  0  0  0 
  9  8  2  0  0  0  0 
  8  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12  9  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 25  1  0  0  0  0 
 24 15  1  0  0  0  0 
 14 12  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
 16 19  2  0  0  0  0 
  5 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 28  1  0  0  0  0 
 27 24  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
 31 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 26 37  1  0  0  0  0 
 11  1  1  0  0  0  0 
  1 38  1  6  0  0  0 
  1  2  1  0  0  0  0 
  2 39  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 40  1  6  0  0  0 
  3 37  1  0  0  0  0 
 37  4  1  0  0  0  0 
 40 41  1  0  0  0  0 
 40 42  2  0  0  0  0 
  4  1  1  0  0  0  0 
 41 43  1  0  0  0  0 
  5  6  2  0  0  0  0 
 37 44  1  6  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.36653154442041

><pIC50 value against TTDS00007>
6.67985371388895

$$$$

          11280715512D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.3694   -5.2041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3682   -6.0315    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0831   -6.4444    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7995   -6.0310    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7966   -5.2005    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0813   -4.7914    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5146   -6.4424    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5159   -7.2674    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5096   -4.7853    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2664   -5.1215    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8162   -4.5063    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4009   -3.7934    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5947   -3.9681    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6370   -4.5895    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8021   -7.6810    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0901   -7.2658    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3767   -7.6787    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3776   -8.5046    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0977   -8.9158    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8081   -8.5005    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9754   -5.3419    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4899   -6.0100    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8277   -6.7619    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6493   -6.8455    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1320   -6.1713    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7916   -5.4221    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9531   -6.2515    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2942   -7.0027    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 11 14  1  0     0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 14 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  6  1  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.76955107862173

><pIC50 value against TTDS00007>
6.30102999566398

$$$$

          05080814032D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -5.0603  -20.1127    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2352  -20.1127    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9802  -19.3281    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6477  -18.8431    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.3151  -19.3281    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8318  -20.8232    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0069  -20.8290    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6478  -18.0180    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2727  -18.9072    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5529  -19.3105    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2833  -18.0823    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5994  -21.5464    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5742  -17.6605    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8557  -18.0680    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1470  -17.6470    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1573  -16.8210    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8821  -16.4181    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5878  -16.8415    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0179  -22.2549    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6112  -22.9718    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7853  -22.9782    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3678  -22.2616    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7768  -21.5477    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4492  -16.3999    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2613  -15.9829    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8689  -15.6896    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0295  -17.1103    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.8885  -15.5887    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8930  -14.7636    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.7135  -15.5942    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1779  -15.1716    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
 17 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDS00007>
6.07572071393812

$$$$

          11280715532D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
   -2.7378  -19.3186    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7391  -20.1461    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0261  -20.5591    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0281  -18.9058    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3100  -19.3145    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3094  -20.1415    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5227  -20.3966    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5236  -19.0586    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0427  -19.7260    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7407  -19.4749    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7440  -18.6522    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0374  -18.3949    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4062  -19.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4006  -20.7837    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1843  -21.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6719  -20.3761    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1895  -19.7069    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4969  -20.3794    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4541  -20.5576    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1657  -20.1370    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.1667  -19.3193    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8821  -18.8995    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5940  -19.3086    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.5979  -20.1335    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8837  -20.5477    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3070  -18.8936    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9065  -21.0955    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7315  -21.0987    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1412  -21.8148    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1467  -20.3858    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9662  -21.8180    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3743  -22.5346    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1986  -22.5382    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6147  -21.8248    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2005  -21.1064    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3776  -21.1063    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4913  -21.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6079  -23.2545    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6133  -20.3921    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0208  -19.6761    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3290  -20.8025    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8983  -19.9806    0.0000 F   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  2  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  1  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 27 37  1  0     0  0
 17 13  1  0     0  0
 33 38  1  0     0  0
  8  9  1  0     0  0
 35 39  1  0     0  0
 16 18  1  0     0  0
 39 40  1  0     0  0
  1  2  1  0     0  0
 39 41  1  0     0  0
  2 19  1  0     0  0
 39 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDS00007>
7.48148606012211

$$$$

  CDK    9/16/09,9:56

 21 24  0  0  0  0  0  0  0  0999 V2000
   10.1111   -2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099   -3.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8247   -3.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8229   -2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5383   -2.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5417   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2609   -3.7199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9813   -3.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9779   -2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2541   -2.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6969   -3.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4406   -2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7696   -1.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5760   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9883   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8095   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2193   -1.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8020   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9822   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2495   -1.2287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.23657200643706

><pIC50 value against TTDS00007>
7.55284196865778

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   11.8000  -10.6966    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6253  -10.6966    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8789   -9.9116    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2103   -9.4291    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5464   -9.9116    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0266  -11.4079    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8517  -11.4138    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2103   -8.6038    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5874   -9.4929    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3080   -9.8941    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5766   -8.6677    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2616  -12.1320    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2866   -8.2436    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0060   -8.6536    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7155   -8.2302    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7052   -7.4040    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9797   -7.0032    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2733   -7.4244    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8408  -12.8413    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2500  -13.5590    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0760  -13.5654    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4913  -12.8480    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0845  -12.1332    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9662   -6.1780    0.0000 O   0  0  0  0  0  0           0  0  0
   16.4147   -6.9836    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1312   -7.3838    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2442   -5.7749    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 16 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.47495519296316

><pIC50 value against TTDS00007>
5.92445303860747

$$$$

  SciTegic          2D

 26 28  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0
    2.1434    2.8875    0.0000 C   0  0
    2.1434    2.0625    0.0000 S   0  0
    1.3184    2.0625    0.0000 O   0  0
    2.9684    2.0625    0.0000 O   0  0
    2.1434    1.2375    0.0000 C   0  0
    2.8579    0.8250    0.0000 C   0  0
    2.8579    0.0000    0.0000 C   0  0
    2.1434   -0.4125    0.0000 C   0  0
    2.1434   -1.2375    0.0000 O   0  0
    2.8579   -1.6500    0.0000 C   0  0
    1.4289    0.0000    0.0000 C   0  0
    0.7145   -0.4125    0.0000 N   0  0
    0.7145   -1.2375    0.0000 C   0  0
    1.3819   -1.7224    0.0000 N   0  0
    1.1270   -2.5070    0.0000 C   0  0
    0.3020   -2.5070    0.0000 C   0  0
    0.0470   -1.7224    0.0000 O   0  0
   -0.1830   -3.1745    0.0000 C   0  0
    0.1526   -3.9282    0.0000 C   0  0
   -0.3323   -4.5956    0.0000 C   0  0
   -1.1528   -4.5094    0.0000 C   0  0
   -1.4884   -3.7557    0.0000 C   0  0
   -2.3088   -3.6695    0.0000 F   0  0
   -1.0034   -3.0882    0.0000 C   0  0
    1.4289    0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 14 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 19 25  1  0
 12 26  2  0
  6 26  1  0
M  END

><pIC50 value against TTDS00008>
7.03151705144607

><pIC50 value against TTDS00007>
6.45593195564972

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -1.3499  -22.0551    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3511  -22.8816    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6371  -23.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6389  -21.6429    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0757  -22.0515    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0760  -22.8816    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8656  -23.1380    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8652  -21.7948    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3546  -22.4700    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1481  -22.2132    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1490  -21.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3561  -21.1207    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8143  -22.6982    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7272  -23.5177    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9731  -23.8484    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8858  -24.6671    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5524  -25.1531    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3084  -24.8145    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3920  -23.9968    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0632  -23.2893    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0639  -24.1134    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0654  -21.6391    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7790  -22.0513    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9763  -25.2973    0.0000 F   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
  2  3  1  0     0  0
 10 13  1  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  7  9  1  0     0  0
 15 16  1  0     0  0
  8  5  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  1  2  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  2 20  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  1 22  1  0     0  0
  9 10  2  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.50863830616573

><pIC50 value against TTDS00007>
5.50863830616573

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    5.3958  -20.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2208  -20.7000    0.0000 S   0  0  0  0  0  0           0  0  0
    6.4776  -19.9159    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8083  -19.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1433  -19.9159    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8070  -18.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5209  -18.1906    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2626  -19.6621    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8749  -20.2149    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4352  -18.8553    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5196  -17.3656    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7023  -21.0217    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9155  -21.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7427  -22.0767    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3554  -22.6305    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1436  -22.3728    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3127  -21.5675    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2361  -16.9523    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2352  -16.1280    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5196  -15.7158    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8034  -16.1338    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8078  -16.9567    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1838  -23.4375    0.0000 Br  0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  9 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  3  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
 11 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22 11  1  0     0  0
  7 11  1  0     0  0
 15 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.06550154875643

><pIC50 value against TTDS00007>
5.4145392704915

$$$$

          11280715512D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    7.5888  -18.3566    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5876  -19.1842    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3027  -19.5972    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0194  -19.1838    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0165  -18.3529    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3009  -17.9436    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7297  -17.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4459  -18.3475    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7266  -17.1122    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4397  -16.6970    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1513  -17.1104    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8639  -16.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8612  -15.8696    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1400  -15.4598    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4302  -15.8769    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7348  -19.5952    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7361  -20.4205    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0728  -20.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3370  -21.7041    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1519  -21.6943    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7059  -22.3055    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5122  -22.1313    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7646  -21.3460    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2106  -20.7347    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4043  -20.9089    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5739  -15.4533    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1515  -17.9357    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  7  9  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 25 17  1  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 20 25  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 13 26  1  0     0  0
 12 13  1  0     0  0
 11 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.53760200210104

><pIC50 value against TTDS00007>
6.46852108295774

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.1527  -18.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1516  -18.8607    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8664  -19.2735    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5828  -18.8602    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5800  -18.0297    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8646  -17.6205    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2929  -17.6145    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0089  -18.0243    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2898  -16.7895    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0027  -16.3743    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7139  -16.7877    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4264  -16.3732    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4237  -15.5473    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7027  -15.1377    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9932  -15.5545    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2980  -19.2716    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2992  -20.0966    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5841  -20.5086    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0169  -21.3270    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0124  -20.5041    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1269  -22.5517    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3007  -21.7450    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5861  -21.3311    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9724  -21.8841    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3099  -22.6379    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1361  -15.1311    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.1422  -16.7833    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8542  -17.1917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5525  -16.0676    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7355  -17.5011    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 23  2  0     0  0
  7  9  1  0     0  0
 22 19  1  0     0  0
  4  5  2  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 12  2  0     0  0
 21 22  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 21  1  0     0  0
  6  1  2  0     0  0
 13 26  1  0     0  0
 12 13  1  0     0  0
 12 27  1  0     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 27 29  1  0     0  0
  5  7  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.35654732351381

><pIC50 value against TTDS00007>
6.16115090926275

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
   -0.4848   -4.3726    0.0000 C   0  0
   -0.4857   -5.2026    0.0000 C   0  0
    0.2317   -5.6204    0.0000 C   0  0
    0.9503   -5.2022    0.0000 C   0  0
    0.9481   -4.3697    0.0000 C   0  0
    0.2302   -3.9616    0.0000 C   0  0
    1.6641   -3.9547    0.0000 C   0  0
    2.4221   -4.2832    0.0000 C   0  0
    2.9718   -3.6649    0.0000 C   0  0
    2.5567   -2.9487    0.0000 N   0  0
    1.7473   -3.1266    0.0000 N   0  0
    3.7958   -3.7481    0.0000 N   0  0
    4.1373   -4.5037    0.0000 C   0  0
    3.6517   -5.1761    0.0000 O   0  0
    4.9623   -4.5018    0.0000 C   0  0
    5.3728   -5.2181    0.0000 C   0  0
    6.1970   -5.2166    0.0000 C   0  0
    6.6104   -4.5003    0.0000 C   0  0
    6.1902   -3.7840    0.0000 C   0  0
    5.3675   -3.7890    0.0000 C   0  0
   -1.1985   -3.9591    0.0000 N   0  0
   -1.9135   -4.3704    0.0000 S   0  0
   -2.6272   -3.9569    0.0000 C   0  0
   -1.5039   -5.0816    0.0000 O   0  0
   -2.3288   -5.0816    0.0000 O   0  0
   -2.6234   -3.1332    0.0000 C   0  0
   -3.3363   -2.7197    0.0000 C   0  0
   -4.0522   -3.1311    0.0000 C   0  0
   -4.0508   -3.9603    0.0000 C   0  0
   -3.3374   -4.3699    0.0000 C   0  0
    7.4352   -4.4974    0.0000 O   0  0
    7.8502   -5.2103    0.0000 C   0  0
    8.6749   -5.2074    0.0000 C   0  0
    9.0848   -4.4916    0.0000 N   0  0
    9.9020   -4.3986    0.0000 C   0  0
   10.0707   -3.5912    0.0000 C   0  0
    9.3548   -3.1812    0.0000 C   0  0
    8.7439   -3.7354    0.0000 C   0  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 22 25  2  0
  9 12  1  0
 23 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
 30 23  1  0
  5  7  1  0
 18 31  1  0
 13 15  1  0
 31 32  1  0
  7  8  1  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
 34 35  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDS00007>
6.56863623584101

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   11.8160  -10.4870    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6410  -10.4870    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8960   -9.7023    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2285   -9.2173    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5612   -9.7023    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0444  -11.1974    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8694  -11.2032    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2285   -8.3923    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6037   -9.2815    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3234   -9.6847    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5929   -8.4566    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2768  -11.9206    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3021   -8.0348    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0206   -8.4423    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7293   -8.0213    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7189   -7.1954    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9942   -6.7924    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2886   -7.2158    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8584  -12.6291    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2651  -13.3459    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0910  -13.3523    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5085  -12.6358    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0994  -11.9219    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9806   -5.9675    0.0000 O   0  0  0  0  0  0           0  0  0
   16.4274   -6.7727    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1477   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2594   -5.5669    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 16 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.04095860767891

><pIC50 value against TTDS00007>
6.45593195564972

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    3.9875   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9875   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    0.3625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.5625   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -2.5250    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 21  2  0     0  0
 10  7  1  0     0  0
 11 16  2  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 12  1  0     0  0
 23 12  2  0     0  0
 24 25  1  0     0  0
 25 18  2  0     0  0
  4  3  1  0     0  0
 17 11  1  0     0  0
 19 24  2  0     0  0
 20  9  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.79588001734407

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

          11280715532D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
   10.4163  -20.3911    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4149  -21.2186    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1280  -21.6316    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1260  -19.9783    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8442  -20.3870    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8447  -21.2140    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6314  -21.4691    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6304  -20.1311    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1114  -20.7985    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8949  -20.5474    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8981  -19.7247    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1167  -19.4674    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5604  -21.0350    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5547  -21.8562    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3383  -22.1142    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8259  -21.4486    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3436  -20.7794    0.0000 S   0  0  0  0  0  0           0  0  0
   16.6509  -21.4519    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6999  -21.6301    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9885  -21.2095    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9875  -20.3918    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2719  -19.9720    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5601  -20.3811    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5562  -21.2060    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2703  -21.6202    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8470  -19.9661    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0605  -22.1680    0.0000 N   0  0  0  0  0  0           0  0  0
   17.8855  -22.1712    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2953  -22.8873    0.0000 N   0  0  0  0  0  0           0  0  0
   18.3009  -21.4583    0.0000 O   0  0  0  0  0  0           0  0  0
   19.1203  -22.8905    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5284  -23.6071    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3526  -23.6107    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7687  -22.8973    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3546  -22.1789    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5318  -22.1788    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5937  -22.8994    0.0000 C   0  0  3  0  0  0           0  0  0
   22.4170  -22.8982    0.0000 F   0  0  0  0  0  0           0  0  0
   21.5933  -23.7244    0.0000 F   0  0  0  0  0  0           0  0  0
   21.5959  -22.0744    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 34 37  1  0     0  0
 17 13  1  0     0  0
 37 38  1  0     0  0
  8  9  2  0     0  0
 37 39  1  0     0  0
 16 18  1  0     0  0
 37 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.55129368009492

><pIC50 value against TTDS00007>
5.37664731846201

$$$$

          11280715502D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    3.7416   -2.0584    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5666   -2.0584    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8234   -1.2742    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1541   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4891   -1.2742    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1529    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    0.4511    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6084   -1.0204    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2207   -1.5733    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7811   -0.2137    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8655    1.2761    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0481   -2.3800    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2613   -2.6291    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0885   -3.4350    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7012   -3.9889    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4894   -3.7312    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6585   -2.9258    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5820    1.6894    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5811    2.5136    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8654    2.9259    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1492    2.5078    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1536    1.6850    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5296   -4.7958    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7450   -5.0507    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1427   -5.3479    0.0000 C   0  0  0  0  0  0           0  0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  3  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
 11 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22 11  1  0     0  0
  7 11  1  0     0  0
 15 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
  9 12  1  0     0  0
 23 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.92081875395237

><pIC50 value against TTDS00007>
6.07572071393812

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.4944  -23.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4932  -23.9857    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2081  -24.3985    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9245  -23.9852    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9216  -23.1547    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2063  -22.7455    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6396  -24.3966    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6409  -25.2216    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6346  -22.7395    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3914  -23.0757    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9412  -22.4605    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5259  -21.7475    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7197  -21.9222    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7620  -22.5437    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9271  -25.6352    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2151  -25.2200    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5017  -25.6329    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5026  -26.4588    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2227  -26.8700    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9331  -26.4547    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1004  -23.2961    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6149  -23.9642    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9527  -24.7160    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7743  -24.7997    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2570  -24.1254    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9166  -23.3763    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1137  -25.5517    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6322  -26.2216    0.0000 C   0  0  3  0  0  0           0  0  0
   12.3417  -26.6333    0.0000 F   0  0  0  0  0  0           0  0  0
   10.9125  -25.8083    0.0000 F   0  0  0  0  0  0           0  0  0
   11.0417  -26.8042    0.0000 F   0  0  0  0  0  0           0  0  0
  8 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 14 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  6  1  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 28 30  1  0     0  0
  4  7  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDS00007>
6.2518119729938

$$$$

          11280715532D 1   1.00000     0.00000     0

 41 46  0     0  0            999 V2000
   12.9234   -3.5704    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9220   -4.3980    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6351   -4.8108    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6331   -3.1575    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3512   -3.5664    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3517   -4.3934    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1384   -4.6485    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1375   -3.3103    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6185   -3.9778    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4019   -3.7267    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4052   -2.9040    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6237   -2.6468    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0674   -4.2143    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0618   -5.0354    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8454   -5.2935    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3330   -4.6280    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8507   -3.9587    0.0000 S   0  0  0  0  0  0           0  0  0
   19.1580   -4.6312    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2070   -4.8094    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4955   -4.3889    0.0000 N   0  0  3  0  0  0           0  0  0
   11.4945   -3.5710    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7790   -3.1513    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0671   -3.5603    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0633   -4.3853    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7774   -4.7996    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3541   -3.1454    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5676   -5.3473    0.0000 N   0  0  3  0  0  0           0  0  0
   20.3926   -5.3505    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8024   -6.0666    0.0000 N   0  0  0  0  0  0           0  0  0
   20.8079   -4.6377    0.0000 O   0  0  0  0  0  0           0  0  0
   21.6274   -6.0698    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0355   -6.7864    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8597   -6.7900    0.0000 C   0  0  0  0  0  0           0  0  0
   23.2758   -6.0766    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8617   -5.3582    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0388   -5.3581    0.0000 C   0  0  0  0  0  0           0  0  0
   23.2690   -7.5062    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1524   -6.0601    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5620   -6.7762    0.0000 C   0  0  3  0  0  0           0  0  0
   19.1468   -7.4891    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3870   -6.7794    0.0000 C   0  0  0  0  0  0           0  0  0
  2 19  1  0     0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  2  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  1  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 27 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 16 18  1  0     0  0
 39 40  1  0     0  0
  1  2  1  0     0  0
 39 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.7851561519523

><pIC50 value against TTDS00007>
5.79860287567955

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    2.6285  -11.0141    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4542  -11.0141    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7094  -10.2288    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0414   -9.7434    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3734  -10.2288    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8579  -11.7251    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6836  -11.7311    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0413   -8.9177    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4176   -9.8076    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1379  -10.2112    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4069   -8.9820    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0913  -12.4491    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1166   -8.5599    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8357   -8.9678    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5449   -8.5463    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5347   -7.7199    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8093   -7.3165    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1030   -7.7402    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6725  -13.1580    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0796  -13.8756    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9062  -13.8820    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3240  -13.1648    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9146  -12.4502    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7956   -6.4909    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2434   -7.2984    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9544   -6.8809    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8232   -6.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6634   -8.0093    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 16 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.05551732784983

><pIC50 value against TTDS00007>
6.53760200210104

$$$$

  SciTegic01161211233D

 30 33  0  0  0  0            999 V2000
   -4.4597  -22.4290    0.0000 C   0  0
   -4.4609  -23.2571    0.0000 C   0  0
   -3.7454  -23.6703    0.0000 C   0  0
   -3.7472  -22.0158    0.0000 C   0  0
   -3.0312  -22.4254    0.0000 C   0  0
   -3.0304  -23.2529    0.0000 C   0  0
   -2.3144  -23.6643    0.0000 N   0  0
   -2.3200  -22.0108    0.0000 C   0  0
   -2.3127  -24.4901    0.0000 C   0  0
   -1.5967  -24.9015    0.0000 C   0  0
   -1.5641  -22.3399    0.0000 C   0  0
   -1.0159  -21.7259    0.0000 N   0  0
   -1.4305  -21.0148    0.0000 N   0  0
   -2.2349  -21.1894    0.0000 N   0  0
   -0.1942  -21.7612    0.0000 C   0  0
    0.1874  -22.4947    0.0000 C   0  0
    1.0116  -22.5300    0.0000 C   0  0
    1.4552  -21.8325    0.0000 C   0  0
    1.0687  -21.0980    0.0000 C   0  0
    0.2457  -21.0662    0.0000 C   0  0
   -1.5984  -25.7248    0.0000 C   0  0
   -0.8832  -26.1361    0.0000 C   0  0
   -0.1680  -25.7217    0.0000 N   0  0
   -0.1724  -24.8917    0.0000 C   0  0
   -0.8881  -24.4841    0.0000 C   0  0
    1.5091  -20.3994    0.0000 O   0  0
    2.3342  -20.4314    0.0000 C   0  0
    3.1571  -20.4313    0.0000 F   0  0
    2.3182  -21.2571    0.0000 F   0  0
    2.3532  -19.6060    0.0000 F   0  0
  6  7  1  0
  1  2  2  0
 15 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
  9 10  1  0
 10 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  1  0
 24 25  2  0
 25 10  1  0
  3  6  2  0
 19 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  2  0
 27 29  1  0
 14  8  1  0
 27 30  1  0
M  END

><pIC50 value against TTDS00008>
7.18045606445813

><pIC50 value against TTDS00007>
7.14266750356873

$$$$

  SciTegic01161211243D

 29 32  0  0  0  0            999 V2000
   10.2617  -23.1244    0.0000 C   0  0
   10.2606  -23.9525    0.0000 C   0  0
   10.9760  -24.3658    0.0000 C   0  0
   10.9742  -22.7113    0.0000 C   0  0
   11.6903  -23.1208    0.0000 C   0  0
   11.6910  -23.9483    0.0000 C   0  0
   12.4069  -24.3597    0.0000 N   0  0
   12.4013  -22.7062    0.0000 C   0  0
   12.4087  -25.1854    0.0000 C   0  0
   13.1246  -25.5968    0.0000 C   0  0
   13.1571  -23.0354    0.0000 C   0  0
   13.7053  -22.4215    0.0000 N   0  0
   13.2908  -21.7103    0.0000 N   0  0
   12.4865  -21.8849    0.0000 N   0  0
   14.5271  -22.4566    0.0000 C   0  0
   14.9087  -23.1901    0.0000 C   0  0
   15.7328  -23.2255    0.0000 C   0  0
   16.1765  -22.5280    0.0000 C   0  0
   15.7900  -21.7935    0.0000 C   0  0
   14.9669  -21.7618    0.0000 C   0  0
   13.1229  -26.4201    0.0000 C   0  0
   13.8380  -26.8314    0.0000 C   0  0
   14.5533  -26.4170    0.0000 N   0  0
   14.5489  -25.5870    0.0000 C   0  0
   13.8332  -25.1795    0.0000 C   0  0
   17.0015  -22.5619    0.0000 C   0  0
   17.8239  -22.5615    0.0000 F   0  0
   16.9847  -23.3874    0.0000 F   0  0
   17.0216  -21.7364    0.0000 F   0  0
 14  8  1  0
  6  7  1  0
  1  2  2  0
 15 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
  9 10  1  0
 10 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  1  0
 24 25  2  0
 25 10  1  0
  3  6  2  0
 18 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 26 28  1  0
 13 14  2  0
 26 29  1  0
M  END

><pIC50 value against TTDS00008>
6.22914798835786

><pIC50 value against TTDS00007>
6.18045606445813

$$$$

          11290715552D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   10.8277  -16.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8266  -16.9523    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5414  -17.3652    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5396  -15.7122    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2550  -16.1213    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2599  -16.9524    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0517  -17.2046    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3188  -16.2703    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3166  -15.4425    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5286  -15.1889    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0438  -15.8600    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5322  -16.5284    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9876  -16.7534    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9936  -17.5782    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7789  -17.8310    0.0000 S   0  0  0  0  0  0           0  0  0
   16.2621  -17.1622    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7752  -16.4962    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0870  -17.1598    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9083  -17.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7333  -17.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1458  -17.8728    0.0000 O   0  0  0  0  0  0           0  0  0
   18.7333  -18.5873    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1458  -19.3017    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7333  -20.0162    0.0000 O   0  0  0  0  0  0           0  0  0
   17.9083  -20.0162    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1132  -15.7126    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3988  -16.1253    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6479  -15.7916    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0960  -16.4048    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5087  -17.1192    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3156  -16.9474    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
 11  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 11 12  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  3  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  8  9  2  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
  1 26  1  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
  8 13  1  0     0  0
 13 14  2  0     0  0
  3  6  2  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00007>
8.52287874528034

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.8375  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -16.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500  -15.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -16.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750  -16.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167  -17.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -17.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000  -16.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542  -14.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542  -17.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3667  -14.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792  -17.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -17.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167  -19.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875  -15.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917  -14.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292  -14.6500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2792  -18.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000  -15.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792  -16.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167  -14.6250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.7542  -18.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2292  -19.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250  -18.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625  -16.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542  -19.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417  -18.2417    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  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15  8  1  0     0  0
 16 26  1  0     0  0
 17  9  2  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25 28  1  0     0  0
 26 29  1  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
  8  7  1  0     0  0
 14  6  1  0     0  0
 13 18  1  0     0  0
 25 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -0.4375   -0.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2792   -0.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208    0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5875    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000    1.4500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1625    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875    0.2083    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
    3.1375   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    0.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4292   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -1.8875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.0208    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000    2.2750    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12 16  1  0     0  0
 13 12  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18 20  2  0     0  0
 19  5  1  0     0  0
 20  9  1  0     0  0
 21 18  1  0     0  0
 22 13  1  0     0  0
 23 13  1  0     0  0
 17 12  2  0     0  0
 10 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.03151705144606

><pIC50 value against TTDS00007>
6.03151705144606

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.7833   -0.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0708   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5000    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.7708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0667   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.6458    1.5958    0.0000 Cl  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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 16  2  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 19 17  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDS00007>
6.69897000433602

$$$$

          11280715512D 1   1.00000     0.00000     0

 27 30  0     1  0            999 V2000
    3.7861   -5.7239    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5015   -5.3111    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4986   -4.4817    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7842   -4.0732    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0722   -5.3116    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0735   -4.4838    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2866   -4.2268    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7990   -4.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2846   -5.5661    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7824   -3.2494    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4950   -2.8358    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2099   -3.2513    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2012   -1.6087    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4921   -2.0187    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9206   -2.0137    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9181   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7048   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1937   -2.4315    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7089   -1.7602    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0333   -3.4429    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0175   -2.4340    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2090   -4.0751    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9720   -4.9153    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5426   -4.2123    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2809   -4.2327    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7103   -3.5296    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6752   -4.9561    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
  4  6  1  0     0  0
  4 10  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  5  6  1  0     0  0
 10 11  1  0     0  0
  7 20  1  0     0  0
  1  2  2  0     0  0
 18 21  1  0     0  0
 11 12  2  0     0  0
 12 22  1  0     0  0
 12 16  1  0     0  0
  5  1  1  0     0  0
 15 13  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
  3  4  2  0     0  0
  8 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  1     0  0
 25 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

          11280715532D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
   -5.9277   -8.3690    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9290   -9.1966    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2160   -9.6094    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2181   -7.9561    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4999   -8.3650    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4993   -9.1920    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7126   -9.4470    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7135   -8.1089    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2326   -8.7764    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4492   -8.5253    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4459   -7.7026    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2273   -7.4454    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7837   -9.0129    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7893   -9.8340    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0057  -10.0921    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5181   -9.4266    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0004   -8.7572    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3069   -9.4298    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7165  -10.1459    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5415  -10.1490    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9512  -10.8651    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9567   -9.4363    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7762  -10.8683    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1843  -11.5850    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0085  -11.5886    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4247  -10.8751    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0105  -10.1567    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1876  -10.1566    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6489   -7.9570    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3648   -8.3702    0.0000 N   0  0  3  0  0  0           0  0  0
   -8.0716   -7.9571    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.7896   -8.3666    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.7861   -9.1920    0.0000 N   0  0  3  0  0  0           0  0  0
   -8.0799   -9.6061    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3590   -9.1948    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.5095   -9.6024    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3013  -10.8586    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2496  -10.8773    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6603  -11.5929    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0636  -12.3014    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3765  -11.1835    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9489  -12.0105    0.0000 F   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
 20 21  1  0     0  0
  5  6  2  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
  2  3  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  1  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  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
 15 16  2  0     0  0
 33 36  1  0     0  0
 16 17  1  0     0  0
 19 37  1  0     0  0
 17 13  1  0     0  0
 26 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 16 18  1  0     0  0
 39 40  1  0     0  0
  1  2  1  0     0  0
 39 41  1  0     0  0
 18 19  1  0     0  0
 39 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.76955107862173

><pIC50 value against TTDS00007>
7.60205999132796

$$$$

          11280715452D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   -0.4375   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1583   -1.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2958   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0042    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.4875    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0208   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542    2.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3625    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3000   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0208   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 24  1  0     0  0
 33 23  1  0     0  0
  7  9  1  0     0  0
 19 18  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00007>
7.32790214206428

$$$$

          11280715452D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   -0.4833   -0.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2375   -0.7875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9500   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8958   -1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9125    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    0.4375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.3792   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8167   -2.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.3458    1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    2.1125    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  1  1  0     0  0
  6  4  1  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  7  1  0     0  0
 11  4  2  0     0  0
 12  6  2  0     0  0
 13  3  2  0     0  0
 14 16  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 19  2  0     0  0
 18  6  1  0     0  0
 19 11  1  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
 10 14  2  0     0  0
 12 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.4089353929735

><pIC50 value against TTDS00007>
5.4089353929735

$$$$

          11280715512D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   12.4111   -7.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4099   -8.5398    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1247   -8.9527    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8412   -8.5394    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8383   -7.7088    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1229   -7.2997    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5512   -7.2936    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2672   -7.7034    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5481   -6.4686    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2610   -6.0535    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9723   -6.4668    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6847   -6.0523    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6820   -5.2264    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9610   -4.8168    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2515   -5.2337    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5563   -8.9507    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5576   -9.7757    0.0000 N   0  0  3  0  0  0           0  0  0
   13.8424  -10.1878    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2752  -11.0062    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2708  -10.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3853  -12.2309    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5590  -11.4242    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8444  -11.0103    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2307  -11.5633    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5682  -12.3171    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4005   -6.4625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   17.3944   -4.8103    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 23  2  0     0  0
  7  9  1  0     0  0
 22 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 21 22  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 21  1  0     0  0
  6  1  1  0     0  0
 12 26  1  0     0  0
 12 13  1  0     0  0
 13 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.2518119729938

><pIC50 value against TTDS00007>
6.58502665202918

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.8500   -0.0917    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1458   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5750   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    0.7458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5833    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.7208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0042   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.7667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.2875   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875    2.3958    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13 15  2  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 12  1  0     0  0
 17 13  1  0     0  0
 18  6  1  0     0  0
 19 18  2  0     0  0
 20 19  1  0     0  0
 21 16  1  0     0  0
 16 20  2  0     0  0
 10 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.1249387366083

><pIC50 value against TTDS00007>
6.1249387366083

$$$$

  SciTegic01061111512D

 32 35  0  0  0  0            999 V2000
    7.5015  -15.6275    0.0000 N   0  0
    8.2185  -15.2139    0.0000 C   0  0
    8.2156  -14.3827    0.0000 N   0  0
    7.4997  -13.9732    0.0000 C   0  0
    7.4972  -13.1476    0.0000 O   0  0
    6.7861  -15.2143    0.0000 C   0  0
    6.7828  -14.3894    0.0000 C   0  0
    5.9971  -14.1376    0.0000 N   0  0
    5.5149  -14.8070    0.0000 C   0  0
    6.0025  -15.4724    0.0000 C   0  0
    5.7388  -13.3534    0.0000 C   0  0
    8.2110  -12.7327    0.0000 C   0  0
    8.9252  -13.1457    0.0000 C   0  0
    9.6384  -12.7315    0.0000 C   0  0
    9.6364  -11.9049    0.0000 C   0  0
    8.9151  -11.4944    0.0000 C   0  0
    8.2048  -11.9110    0.0000 C   0  0
   10.3497  -11.4890    0.0000 N   0  0
   11.0665  -11.8987    0.0000 C   0  0
   11.0700  -12.7244    0.0000 O   0  0
   11.7797  -11.4829    0.0000 N   0  0
   12.4966  -11.8926    0.0000 C   0  0
   12.4982  -12.7153    0.0000 C   0  0
   13.2141  -13.1250    0.0000 C   0  0
   13.9283  -12.7090    0.0000 C   0  0
   13.9221  -11.8791    0.0000 C   0  0
   13.2055  -11.4732    0.0000 C   0  0
   13.2172  -13.9506    0.0000 C   0  0
   13.2230  -14.7041    0.0000 F   0  0
   12.5535  -14.5006    0.0000 F   0  0
   13.8911  -14.4955    0.0000 F   0  0
    8.9097  -10.6687    0.0000 F   0  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
 17 12  1  0
  4  7  1  0
 15 18  1  0
  7  8  1  0
 18 19  1  0
  8  9  1  0
 19 20  2  0
  9 10  2  0
 19 21  1  0
 10  6  1  0
 21 22  1  0
  1  2  2  0
 22 23  2  0
  8 11  1  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5 12  1  0
 25 26  1  0
  6  7  2  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 24 28  1  0
  6  1  1  0
 13 14  1  0
  2  3  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 14 15  2  0
 16 32  1  0
M  END

><pIC50 value against TTDS00008>
10.6197887582884

><pIC50 value against TTDS00007>
7.82390874094432

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
    9.4231  -15.3073    0.0000 C   0  0
   10.1388  -14.8945    0.0000 C   0  0
   10.1359  -14.0648    0.0000 C   0  0
    9.4213  -13.6561    0.0000 N   0  0
    8.7090  -14.8950    0.0000 N   0  0
    8.7103  -14.0668    0.0000 C   0  0
    7.9231  -13.8098    0.0000 C   0  0
    7.4353  -14.4790    0.0000 C   0  0
    7.9211  -15.1496    0.0000 N   0  0
   10.8496  -15.3046    0.0000 C   0  0
   10.8495  -16.1299    0.0000 C   0  0
   11.5631  -16.5407    0.0000 C   0  0
   12.2771  -16.1275    0.0000 C   0  0
   12.2731  -15.2991    0.0000 C   0  0
   11.5591  -14.8920    0.0000 C   0  0
   12.9921  -16.5375    0.0000 O   0  0
   13.7045  -16.1234    0.0000 C   0  0
   14.4195  -16.5333    0.0000 C   0  0
   15.1320  -16.1193    0.0000 N   0  0
   15.8468  -16.5341    0.0000 C   0  0
   16.5571  -16.1235    0.0000 C   0  0
   16.5590  -15.2990    0.0000 O   0  0
   15.8443  -14.8869    0.0000 C   0  0
   15.1276  -15.2991    0.0000 C   0  0
    7.5042  -13.0987    0.0000 C   0  0
    7.9091  -12.3796    0.0000 C   0  0
    7.4889  -11.6715    0.0000 C   0  0
    6.6640  -11.6813    0.0000 N   0  0
    6.2610  -12.4050    0.0000 C   0  0
    6.6834  -13.1101    0.0000 C   0  0
    7.8925  -10.9529    0.0000 N   0  0
 15 10  1  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  5  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  2  3  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  7 25  1  0
 14 15  2  0
 27 31  1  0
M  END

><pIC50 value against TTDS00008>
7.23657200643706

><pIC50 value against TTDS00007>
7.39794000867204

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.7833   -0.0500    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0708   -0.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5083    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.7625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0792   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.7167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.9375    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6500    1.6000    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 16  2  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 14  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 17 20  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.67778070526608

><pIC50 value against TTDS00007>
6.67778070526608

$$$$

          02180811102D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    4.8398  -18.5330    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1184  -18.9326    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1071  -19.7574    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5498  -18.9541    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5344  -19.7789    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8130  -20.1827    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8017  -21.0075    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5077  -21.4286    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2290  -21.0290    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2445  -20.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4964  -22.2535    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750  -22.6572    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7595  -23.4821    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4696  -23.9032    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1910  -23.5036    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2023  -22.6787    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9617  -19.8004    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0691  -22.2320    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8969  -23.9288    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.9771  -18.9756    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6985  -18.5760    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7098  -17.7511    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0039  -17.3259    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2825  -17.7296    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2670  -18.5545    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4044  -19.0012    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3932  -19.8260    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1258  -18.5974    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8359  -19.0227    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5531  -18.6231    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2632  -19.0442    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9846  -18.6446    0.0000 N   0  0  3  0  0  0           0  0  0
   12.7309  -18.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2943  -18.3843    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8905  -17.6671    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0806  -17.8244    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8882  -19.8016    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
  8 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 10 17  1  0     0  0
 12 18  1  0     0  0
 15 19  1  0     0  0
 17 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 21 26  1  0     0  0
 26 27  2  0     0  0
 26 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 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
 33 37  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDS00007>
7.32790214206428

$$$$

  CDK    9/16/09,10:1

 23 25  0  0  0  0  0  0  0  0999 V2000
   14.8860  -19.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6345  -18.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8107  -18.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3929  -17.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7962  -17.0878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5673  -17.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3965  -16.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1265  -17.8596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9520  -17.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3728  -17.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8210  -15.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4220  -14.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5956  -14.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700  -15.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757  -16.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1982  -17.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6230  -16.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2183  -15.7472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3886  -15.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9715  -16.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3445  -15.6320    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.5514  -19.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2151  -19.7872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3  4  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
  4  6  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 16  2  0  0  0  0 
  5  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3 22  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 14 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.56863623584101

><pIC50 value against TTDS00007>
7.25963731050576

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   -3.3153   -1.3657    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3166   -2.1934    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6036   -2.6063    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6056   -0.9530    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -1.3618    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8869   -2.1888    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1002   -2.4439    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1011   -1.1058    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6202   -1.7732    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1632   -1.5222    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1665   -0.6994    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6149   -0.4422    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8287   -2.0097    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8231   -2.8308    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6068   -3.0890    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0944   -2.4234    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6120   -1.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9194   -2.4266    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3290   -3.1427    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1540   -3.1460    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5638   -3.8620    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5693   -2.4331    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1484   -4.5749    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3231   -4.5684    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9078   -5.2804    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3176   -5.9974    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1469   -5.9980    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5583   -5.2854    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5590   -6.7126    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0316   -2.6049    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7432   -2.1843    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.7442   -1.3665    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4596   -0.9467    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1715   -1.3557    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.1754   -2.1807    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4612   -2.5950    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8929   -0.9408    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
 27 29  1  0     0  0
 13 14  2  0     0  0
  2 30  1  0     0  0
  3  6  2  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 32 31  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 34 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.21467016498923

><pIC50 value against TTDS00007>
5.53805150479624

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.7833   -0.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0708   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.7042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.6458    1.5958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0667    0.7708    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  1  1  0     0  0
  6  4  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  3  2  0     0  0
 11  6  2  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21  6  1  0     0  0
 18 16  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDS00007>
6.52287874528034

$$$$

          05080814032D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -5.2985  -29.5174    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4735  -29.5174    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2185  -28.7328    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8860  -28.2478    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.5534  -28.7328    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0701  -30.2278    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2451  -30.2336    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8860  -27.4227    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5109  -28.3119    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7911  -28.7152    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5216  -27.4870    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8377  -30.9511    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125  -27.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0939  -27.4727    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3854  -27.0517    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3956  -26.2258    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1204  -25.8229    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8260  -26.2463    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2561  -31.6595    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8494  -32.3764    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0236  -32.3828    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6060  -31.6662    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0151  -30.9523    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6871  -25.8032    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5473  -25.8456    0.0000 F   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
 11 13  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 18 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.90308998699194

><pIC50 value against TTDS00007>
6.07572071393812

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
   10.5030   -6.3853    0.0000 C   0  0
   10.5018   -7.2139    0.0000 C   0  0
   11.2177   -7.6275    0.0000 C   0  0
   11.2159   -5.9718    0.0000 C   0  0
   11.9325   -6.3816    0.0000 C   0  0
   11.9333   -7.2098    0.0000 C   0  0
   12.6498   -7.6214    0.0000 N   0  0
   12.6440   -5.9668    0.0000 C   0  0
   12.6515   -8.4477    0.0000 C   0  0
   13.3679   -8.8594    0.0000 C   0  0
   13.4005   -6.2961    0.0000 C   0  0
   13.9490   -5.6817    0.0000 N   0  0
   13.5342   -4.9701    0.0000 N   0  0
   12.7293   -5.1449    0.0000 N   0  0
   14.7715   -5.7169    0.0000 C   0  0
   13.3663   -9.6834    0.0000 C   0  0
   14.0819  -10.0949    0.0000 C   0  0
   14.7976   -9.6803    0.0000 N   0  0
   14.7933   -8.8496    0.0000 C   0  0
   14.0771   -8.4418    0.0000 C   0  0
   15.1470   -6.4467    0.0000 C   0  0
   15.9685   -6.4822    0.0000 C   0  0
   15.2057   -5.0228    0.0000 N   0  0
   16.0261   -5.0547    0.0000 C   0  0
   16.4074   -5.7885    0.0000 C   0  0
   17.2317   -5.8241    0.0000 C   0  0
   17.6756   -5.1266    0.0000 C   0  0
   17.2892   -4.3919    0.0000 C   0  0
   16.4662   -4.3599    0.0000 C   0  0
 14  8  1  0
  6  7  1  0
 12 15  1  0
  1  2  2  0
 10 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 10  1  0
  9 10  1  0
 15 21  2  0
  8 11  2  0
 21 22  1  0
 22 25  2  0
 24 23  2  0
 23 15  1  0
  2  3  1  0
  5  6  1  0
 24 25  1  0
  3  6  2  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDS00008>
6.11350927482752

><pIC50 value against TTDS00007>
6.19382002601611

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.6652   -7.3916    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6641   -8.2190    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3789   -8.6319    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0953   -8.2185    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0925   -7.3880    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3771   -6.9789    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8105   -8.6299    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8117   -9.4549    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8054   -6.9728    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5623   -7.3090    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1120   -6.6938    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6968   -5.9809    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8905   -6.1556    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9328   -6.7770    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0979   -9.8685    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3859   -9.4533    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6726   -9.8662    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6734  -10.6921    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3936  -11.1033    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1039  -10.6880    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4152   -6.1077    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2371   -6.1965    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7194   -5.5280    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3810   -4.7747    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5557   -4.6937    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0771   -5.3631    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8625   -4.1048    0.0000 C   0  0  3  0  0  0           0  0  0
   13.4458   -4.6875    0.0000 F   0  0  0  0  0  0           0  0  0
   13.4458   -3.5167    0.0000 F   0  0  0  0  0  0           0  0  0
   12.2750   -3.5167    0.0000 F   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  2  0     0  0
 14 21  1  0     0  0
  2  3  2  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  6  1  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.53760200210104

><pIC50 value against TTDS00007>
6.07572071393812

$$$$

  CDK    9/16/09,10:1

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.4171  -13.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491  -12.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3241  -12.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985  -12.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037  -11.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786  -12.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6188  -12.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4440  -12.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8631  -11.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915  -11.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1063  -10.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6969   -9.9663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8724   -9.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552  -10.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6645  -11.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711   -9.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0795  -10.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -9.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395  -11.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329  -10.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228  -10.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286  -11.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805  -11.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014  -10.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879  -13.5861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607  -14.0501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26  1  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  4  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
  2  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 15  2  0  0  0  0 
 15 19  1  0  0  0  0 
 20 18  1  0  0  0  0 
 16 18  2  0  0  0  0 
 19 20  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3 25  2  0  0  0  0 
  8  9  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
  3  4  1  0  0  0  0 
 17 24  1  0  0  0  0 
 24  5  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.18708664335714

><pIC50 value against TTDS00007>
6.15490195998574

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.0462   -6.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0449   -7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7579   -7.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559   -5.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4740   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744   -7.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2612   -7.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7450   -6.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2596   -6.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249   -5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5497   -5.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821   -4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043   -4.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4517   -4.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497   -6.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6219   -6.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215   -7.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8474   -7.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2720   -6.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8698   -6.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969   -6.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4999   -7.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2485   -8.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295   -8.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964   -8.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7715   -8.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5605   -4.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601   -4.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335   -5.9265    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.64781748188864

><pIC50 value against TTDS00007>
7.14026143380285

$$$$

          05080814032D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.4508  -10.8353    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2762  -10.8353    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5345  -10.0501    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8658   -9.5629    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1972  -10.0501    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6822  -11.5467    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5075  -11.5526    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8658   -8.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2385   -9.6267    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9592  -10.0326    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2279   -8.8014    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9128  -12.2709    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9380   -8.3818    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6575   -8.7873    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3670   -8.3684    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3568   -7.5421    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6311   -7.1366    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9245   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4966  -12.9803    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9012  -13.6936    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7274  -13.6999    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1473  -12.9870    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7358  -12.2721    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6176   -6.3114    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.0663   -7.1170    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
 11 13  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 16 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.03151705144607

><pIC50 value against TTDS00007>
6.01322826573375

$$$$

          11280715462D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    0.2292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9083   -2.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6250   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -3.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9208   -4.9917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4833   -5.8167    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9083   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.3417    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3458   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2083   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625    1.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1000   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  6  2  0     0  0
 12 16  1  0     0  0
 13  7  1  0     0  0
 14 31  1  0     0  0
 15 26  1  0     0  0
 16  8  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  7  2  0     0  0
 20 22  2  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 13  1  0     0  0
 24 10  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 32  1  0     0  0
 32 34  1  0     0  0
 33 15  1  0     0  0
 34 24  1  0     0  0
 35 23  1  0     0  0
 36 23  1  0     0  0
 37 23  1  0     0  0
 38 29  1  0     0  0
 39 30  1  0     0  0
  8  4  1  0     0  0
 20 21  1  0     0  0
 12 10  2  0     0  0
 25 15  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.67778070526608

><pIC50 value against TTDS00007>
6.65757731917779

$$$$

          02180811102D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -3.8686  -22.2316    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.6116  -21.4470    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2813  -20.9601    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3842  -22.8999    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208  -23.6536    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2364  -24.3219    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8263  -21.1931    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2137  -21.7463    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6536  -20.3860    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8682  -20.1320    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2573  -20.6865    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4725  -20.4330    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2992  -19.6251    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9168  -19.0712    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6991  -19.3275    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5776  -25.0726    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0940  -25.7405    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2721  -25.6555    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9362  -24.8969    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4219  -24.2322    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4858  -19.3701    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.6940  -22.2316    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9463  -21.4480    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  2  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  1  2  1  0     0  0
 12 13  2  0     0  0
  5  6  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  2  7  1  0     0  0
  6 16  2  0     0  0
  3 23  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
 22  1  1  0     0  0
 18 19  1  0     0  0
  7  9  1  0     0  0
 19 20  2  0     0  0
 20  6  1  0     0  0
  1  4  1  0     0  0
 13 21  1  0     0  0
  9 10  1  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.42021640338319

><pIC50 value against TTDS00007>
6.0268721464003

$$$$

          11280715332D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    3.1667   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2000   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6500   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -6.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7042   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -5.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -3.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7542   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6125   -5.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5750   -6.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -6.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -5.9417    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  1  1  0     0  0
  6 12  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15  5  1  0     0  0
 16 13  2  0     0  0
 17 16  1  0     0  0
 18 11  1  0     0  0
 19 15  2  0     0  0
 20 18  2  0     0  0
 21 13  1  0     0  0
 22 14  1  0     0  0
 23 12  1  0     0  0
 24 18  1  0     0  0
 25 24  1  0     0  0
 26 17  1  0     0  0
 27 23  1  0     0  0
 28 25  1  0     0  0
  6  9  1  0     0  0
  8 19  1  0     0  0
 17 14  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDS00007>
6.52287874528034

$$$$

          11280715332D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.9125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4417    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -3.3417    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  3  2  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  8  2  0     0  0
 10  3  1  0     0  0
 11 10  2  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
 14 13  2  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17 14  1  0     0  0
 18 20  1  0     0  0
 19 23  1  0     0  0
 20 12  2  0     0  0
 21 18  2  0     0  0
 22 16  1  0     0  0
 23 22  1  0     0  0
 24 15  1  0     0  0
 25 19  1  0     0  0
  9  6  1  0     0  0
  5 11  1  0     0  0
 21 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00007>
7.52287874528034

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    2.8042   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0917   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -6.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -3.2042    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11 19  2  0     0  0
 12 10  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17 20  2  0     0  0
 18 22  2  0     0  0
 19 23  1  0     0  0
 20  9  1  0     0  0
 21 17  1  0     0  0
 22 13  1  0     0  0
 23 13  2  0     0  0
 24 25  1  0     0  0
 25 15  2  0     0  0
  4  3  1  0     0  0
 24 16  2  0     0  0
 21 12  2  0     0  0
 11 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.17392519729917

><pIC50 value against TTDS00007>
7.09691001300806

$$$$

          11280715332D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    5.5167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0667   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -1.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9250   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.7792    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15  8  1  0     0  0
 16 26  1  0     0  0
 17  9  2  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25 27  1  0     0  0
 26 28  2  0     0  0
 27 24  2  0     0  0
 28 24  1  0     0  0
 29 22  1  0     0  0
  8  7  1  0     0  0
  6 14  1  0     0  0
 13 18  1  0     0  0
 16 25  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.22184874961636

><pIC50 value against TTDS00007>
5.92081875395237

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   22.2376   -8.8797    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2364   -9.7071    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9512  -10.1201    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9494   -8.4670    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6649   -8.8761    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6657   -9.7029    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3810  -10.1140    0.0000 N   0  0  0  0  0  0           0  0  0
   25.0961   -9.6991    0.0000 C   0  0  0  0  0  0           0  0  0
   25.0913   -8.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3753   -8.4619    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3710   -7.6369    0.0000 N   0  0  0  0  0  0           0  0  0
   25.8008   -8.4516    0.0000 C   0  0  0  0  0  0           0  0  0
   26.5129   -8.0346    0.0000 N   0  0  0  0  0  0           0  0  0
   25.0833   -7.2206    0.0000 C   0  0  2  0  0  0           0  0  0
   25.9056   -7.2170    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4893   -6.5047    0.0000 C   0  0  1  0  0  0           0  0  0
   25.4840   -5.6797    0.0000 C   0  0  0  0  0  0           0  0  0
   26.2010   -5.2614    0.0000 C   0  0  0  0  0  0           0  0  0
   26.1961   -4.4372    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4784   -4.0285    0.0000 C   0  0  0  0  0  0           0  0  0
   24.7642   -4.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   24.7727   -5.2730    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5229   -8.4674    0.0000 O   0  0  0  0  0  0           0  0  0
   21.5227   -7.6423    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5215  -10.1191    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8074   -9.7060    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0925  -10.1180    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3783   -9.7048    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6634  -10.1169    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9528   -9.7028    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2384  -10.1142    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2373  -10.9401    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9565  -11.3531    0.0000 N   0  0  0  0  0  0           0  0  0
   18.6679  -10.9393    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 11  1  1     0  0
 29 30  2  0     0  0
 15 14  1  0     0  0
 30 31  1  0     0  0
 16 15  1  0     0  0
 31 32  2  0     0  0
 14 16  1  0     0  0
 32 33  1  0     0  0
  6  7  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.00436480540245

><pIC50 value against TTDS00007>
5.72124639904717

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -2.1237   -3.5841    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -4.4118    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4120   -4.8246    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4139   -3.1713    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.5802    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6952   -4.4072    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0915   -4.6622    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0905   -3.3241    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5715   -3.9916    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3550   -3.7404    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3582   -2.9178    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5768   -2.6606    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0205   -4.2281    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0148   -5.0492    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7984   -5.3073    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2860   -4.6418    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8037   -3.9724    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1110   -4.6450    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5207   -5.3611    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3457   -5.3643    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7554   -6.0804    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7610   -4.6515    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5804   -6.0836    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9885   -6.8002    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8128   -6.8038    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2289   -6.0904    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8147   -5.3720    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9919   -5.3719    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8384   -3.1722    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5526   -3.5853    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2666   -3.1723    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9785   -3.5818    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9821   -4.4072    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2675   -4.8213    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5492   -4.4100    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6978   -4.8176    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2222   -7.5200    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1054   -6.0739    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  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
 15 16  2  0     0  0
 33 36  1  0     0  0
 16 17  1  0     0  0
 25 37  1  0     0  0
 17 13  1  0     0  0
 19 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDS00007>
7.69897000433602

$$$$

  CDK    9/16/09,10:1

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.6151   -1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -0.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5011    0.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -0.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8170   -0.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0621    0.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8910    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3061    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8964    1.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802    2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2499    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581    2.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    3.9542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2083    2.8288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    3.6509    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    3.2510    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -1.8279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9583   -2.2923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27  1  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 26  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 15  2  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 16 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 16 21  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 24  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.63827216398241

><pIC50 value against TTDS00007>
6.0087739243075

$$$$

          11280715452D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -0.9708   -0.1542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2458   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917    0.6625    0.0000 N   0  3  0  0  0  0           0  0  0
    0.4667   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042    1.0750    0.0000 O   0  5  0  0  0  0           0  0  0
    1.1792    1.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667    0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4083   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.8250    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.8458    1.5083    0.0000 Cl  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  2  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  6  2  0     0  0
  9  3  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  5  2  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17 18  2  0     0  0
 18  9  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 17  1  0     0  0
 23 19  1  0     0  0
 21 19  1  0     0  0
  8 17  1  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDS00008>
5.22914798835786

><pIC50 value against TTDS00007>
5.22914798835786

$$$$

  CDK    9/16/09,9:48

 30 34  0  0  0  0  0  0  0  0999 V2000
    1.2318  -19.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306  -20.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454  -21.0545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436  -19.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588  -19.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637  -20.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555  -20.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400  -20.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4476  -19.5494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193  -19.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205  -18.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932  -18.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084  -18.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056  -19.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913  -19.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234  -18.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421  -18.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480  -19.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654  -19.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7809  -19.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901  -19.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5028  -20.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914  -21.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736  -20.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150  -21.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648  -22.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238  -23.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324  -23.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817  -22.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198  -21.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  1 10  1  0  0  0  0 
  5  4  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  2  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  2  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  1  0  0  0  0 
 27 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  7 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDS00007>
7.53760200210104

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -4.3085  -19.1680    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4835  -19.1680    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2285  -18.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8960  -17.8983    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5634  -18.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0801  -19.8784    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2551  -19.8843    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8960  -17.0733    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5209  -17.9626    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8011  -18.3657    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5316  -17.1376    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8477  -20.6018    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8225  -16.7158    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1039  -17.1234    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3954  -16.7024    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4056  -15.8765    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1304  -15.4736    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8359  -15.8968    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2661  -21.3102    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8594  -22.0271    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0336  -22.0335    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6160  -21.3169    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0251  -20.6029    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3025  -15.4554    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0129  -15.0383    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1172  -14.7451    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7223  -16.1657    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.67778070526608

><pIC50 value against TTDS00007>
6.55284196865778

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
    2.0140  -23.0461    0.0000 C   0  0
    2.0127  -23.8732    0.0000 C   0  0
    2.7253  -24.2859    0.0000 C   0  0
    3.4442  -23.8727    0.0000 C   0  0
    3.4411  -23.0420    0.0000 C   0  0
    2.7233  -22.6335    0.0000 C   0  0
    2.7243  -25.1056    0.0000 C   0  0
    2.7201  -26.7540    0.0000 C   0  0
    3.4373  -26.3386    0.0000 C   0  0
    3.4354  -25.5161    0.0000 C   0  0
    2.7195  -21.8089    0.0000 N   0  0
    3.4315  -21.3934    0.0000 C   0  0
    3.4277  -20.5688    0.0000 O   0  0
    4.1476  -21.8022    0.0000 N   0  0
    4.8598  -21.3867    0.0000 C   0  0
    5.5765  -21.7987    0.0000 C   0  0
    6.2881  -21.3838    0.0000 C   0  0
    6.2847  -20.5584    0.0000 C   0  0
    5.5637  -20.1496    0.0000 C   0  0
    4.8549  -20.5668    0.0000 C   0  0
    2.0062  -26.3398    0.0000 C   0  0
    2.0117  -25.5129    0.0000 C   0  0
    1.2269  -25.2521    0.0000 C   0  0
    0.7365  -25.9179    0.0000 N   0  0
    1.2180  -26.5900    0.0000 N   0  0
    0.9775  -24.4663    0.0000 N   0  0
    5.5790  -22.6233    0.0000 F   0  0
    5.5569  -19.3251    0.0000 C   0  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 16 27  1  0
  6  1  1  0
 19 28  1  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00007>
8.52287874528034

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    5.2983    0.9494    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0202    1.3546    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7264    0.9281    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7450    2.5805    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0264    2.1781    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4601    2.1596    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4471    1.3355    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1539    0.9117    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8694    1.3110    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8783    2.1382    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1757    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5195   -1.0819    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3457   -1.0819    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5996   -0.2959    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9303    0.1871    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2657   -0.2959    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7474   -1.7940    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5737   -1.7999    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9302    1.0134    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3089    0.1233    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0303   -0.2784    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9840   -2.5189    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5627   -3.2291    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9723   -3.9476    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7994   -3.9540    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2152   -3.2358    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8077   -2.5201    0.0000 C   0  0  0  0  0  0           0  0  0
  3  7  1  0     0  0
  6  7  1  0     0  0
  1  2  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 12  1  0     0  0
  7  8  2  0     0  0
 13 17  1  0     0  0
  6  4  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
 14 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
 20  1  1  0     0  0
  4  5  2  0     0  0
 18 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 11  6  2  0     0  0
 23 24  1  0     0  0
 12 13  1  0     0  0
 24 25  2  0     0  0
  5  2  1  0     0  0
 25 26  1  0     0  0
  2  3  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.91364016932525

><pIC50 value against TTDS00007>
6.0268721464003

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    0.5727  -20.9803    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2841  -21.3910    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9983  -20.9779    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7138  -21.3886    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4969  -21.1306    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9821  -21.7985    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4992  -22.4637    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7152  -22.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0010  -22.6256    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2855  -22.2149    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0402  -22.3145    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2122  -22.3145    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9557  -21.5273    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6241  -21.0371    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2924  -21.5273    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1682  -21.2742    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4981  -21.7593    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8267  -21.2760    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0803  -20.4879    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9082  -20.4869    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0394  -21.5316    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7246  -22.9857    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8973  -22.9844    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4896  -23.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6254  -20.2091    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6767  -25.1308    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2610  -24.4149    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6705  -23.7026    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5013  -25.1257    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9045  -24.4093    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 11  2  0     0  0
 16 17  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  4  8  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  2  0     0  0
 13 16  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
  2 10  2  0     0  0
 12 22  1  0     0  0
 11 12  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 14 25  1  0     0  0
 24 30  2  0     0  0
  2  3  1  0     0  0
 29 26  2  0     0  0
  3  4  2  0     0  0
 26 27  1  0     0  0
  4  5  1  0     0  0
 27 28  2  0     0  0
 28 24  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 21  1  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDS00007>
6.35654732351381

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.2417   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -3.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6667   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    0.3750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8167   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -2.1125    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  3  2  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11 23  1  0     0  0
 12  7  1  0     0  0
 13 14  1  0     0  0
 14  9  2  0     0  0
 15 20  2  0     0  0
 16 10  1  0     0  0
 17 15  1  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20 19  1  0     0  0
 21 18  2  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 14  1  0     0  0
  5  6  2  0     0  0
 15 21  1  0     0  0
 13  8  2  0     0  0
 11 22  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.32790214206428

><pIC50 value against TTDS00007>
5.52287874528034

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.6833   -0.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0292   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1000   -0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8375    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.1208    2.3208    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.1792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5500    1.4958    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6167   -1.8375    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
 12  6  2  0     0  0
 13  3  2  0     0  0
 14 16  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 20  2  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20 11  1  0     0  0
 21 14  1  0     0  0
 22 17  1  0     0  0
  8 14  2  0     0  0
 12 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.04095860767891

><pIC50 value against TTDS00007>
6.04095860767891

$$$$

          11280715502D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    0.7416  -24.1584    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5666  -24.1584    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8234  -23.3742    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1541  -22.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4891  -23.3742    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1529  -22.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667  -21.6489    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6084  -23.1204    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2207  -23.6733    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7811  -22.3137    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8655  -20.8239    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0481  -24.4800    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2613  -24.7291    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0885  -25.5350    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7012  -26.0889    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4894  -25.8312    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6585  -25.0259    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5820  -20.4106    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5811  -19.5864    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8654  -19.1741    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1492  -19.5922    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1536  -20.4150    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5338  -26.8940    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7476  -27.1473    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5749  -27.9503    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1853  -28.5058    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9715  -28.2524    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1472  -27.4437    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  1  0     0  0
 15 16  2  0     0  0
  3  8  1  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  3  4  2  0     0  0
 11 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22 11  1  0     0  0
 23 24  1  0     0  0
  7 11  1  0     0  0
  1  2  1  0     0  0
  9 12  1  0     0  0
  4  6  1  0     0  0
 12 13  1  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
 15 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.23657200643706

><pIC50 value against TTDS00007>
5.63264407897398

$$$$

  SciTegic01161211253D

 36 40  0  0  0  0            999 V2000
   -5.1223   -0.8125    0.0000 C   0  0
   -5.1234   -1.6398    0.0000 C   0  0
   -4.4086   -2.0527    0.0000 C   0  0
   -4.4104   -0.3997    0.0000 C   0  0
   -3.6950   -0.8088    0.0000 C   0  0
   -3.6948   -1.6399    0.0000 C   0  0
   -2.9043   -1.8965    0.0000 N   0  0
   -2.4160   -1.2240    0.0000 C   0  0
   -2.9047   -0.5518    0.0000 N   0  0
   -1.5910   -1.2237    0.0000 O   0  0
   -4.4129    0.4253    0.0000 O   0  0
   -3.6996    0.8399    0.0000 C   0  0
   -2.9825    0.4251    0.0000 C   0  0
   -2.2697    0.8390    0.0000 C   0  0
   -2.2717    1.6649    0.0000 C   0  0
   -2.9925    2.0751    0.0000 C   0  0
   -3.7023    1.6588    0.0000 C   0  0
   -1.5542    0.4283    0.0000 N   0  0
   -0.8408    0.8426    0.0000 C   0  0
   -0.1253    0.4319    0.0000 N   0  0
   -0.8428    1.6676    0.0000 O   0  0
    0.5873    0.8461    0.0000 C   0  0
    1.2562    0.3645    0.0000 N   0  0
    1.9241    0.8489    0.0000 N   0  0
    1.6697    1.6338    0.0000 C   0  0
    0.8447    1.6343    0.0000 C   0  0
    2.1551    2.3009    0.0000 C   0  0
    1.2574   -0.4560    0.0000 C   0  0
    0.5420   -0.8692    0.0000 C   0  0
    0.5431   -1.6934    0.0000 C   0  0
    1.2588   -2.1055    0.0000 C   0  0
    1.9749   -1.6873    0.0000 C   0  0
    1.9703   -0.8644    0.0000 C   0  0
    2.9755    2.2141    0.0000 C   0  0
    1.8201    3.0548    0.0000 C   0  0
    2.5625    3.0208    0.0000 C   0  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  8 10  2  0
 20 22  1  0
 22 23  1  0
  5  6  1  0
  4 11  1  0
 11 12  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
  2  3  1  0
 25 27  1  0
 12 13  2  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
  5  4  2  0
 32 33  2  0
 33 28  1  0
 23 28  1  0
 15 16  1  0
 27 34  1  0
  6  7  1  0
 27 35  1  0
 16 17  2  0
 27 36  1  0
M  END

><pIC50 value against TTDS00008>
6.70774392864352

><pIC50 value against TTDS00007>
5.8153085691824

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
    9.7390   -8.2561    0.0000 C   0  0
   10.4547   -7.8433    0.0000 C   0  0
   10.4518   -7.0136    0.0000 C   0  0
    9.7372   -6.6049    0.0000 N   0  0
    9.0250   -7.8437    0.0000 N   0  0
    9.0263   -7.0157    0.0000 C   0  0
    8.2397   -6.7581    0.0000 C   0  0
    7.7514   -7.4278    0.0000 C   0  0
    8.2372   -8.0983    0.0000 N   0  0
   11.1654   -8.2534    0.0000 C   0  0
   11.1654   -9.0786    0.0000 C   0  0
   11.8790   -9.4895    0.0000 C   0  0
   12.5930   -9.0762    0.0000 C   0  0
   12.5890   -8.2478    0.0000 C   0  0
   11.8750   -7.8408    0.0000 C   0  0
   13.3078   -9.4862    0.0000 O   0  0
   14.0203   -9.0721    0.0000 C   0  0
   14.7352   -9.4821    0.0000 C   0  0
   15.4476   -9.0679    0.0000 N   0  0
   16.1624   -9.4829    0.0000 C   0  0
   16.8728   -9.0722    0.0000 C   0  0
   16.8747   -8.2478    0.0000 O   0  0
   16.1599   -7.8356    0.0000 C   0  0
   15.4433   -8.2479    0.0000 C   0  0
    7.8344   -6.0394    0.0000 C   0  0
    8.2535   -5.3285    0.0000 C   0  0
    7.8477   -4.6122    0.0000 N   0  0
    7.0227   -4.6055    0.0000 C   0  0
    6.6053   -5.3211    0.0000 C   0  0
    7.0137   -6.0345    0.0000 C   0  0
    6.6151   -3.8892    0.0000 O   0  0
 15 10  1  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  5  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  2  3  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  7 25  1  0
 14 15  2  0
 28 31  2  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00007>
6.32790214206428

$$$$

  SciTegic          2D

 19 21  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0
    2.1434    1.2375    0.0000 C   0  0
    2.8579    0.8250    0.0000 C   0  0
    2.8579    0.0000    0.0000 C   0  0
    2.1434   -0.4125    0.0000 C   0  0
    1.4289    0.0000    0.0000 C   0  0
    0.7145   -0.4125    0.0000 N   0  0
    0.7145   -1.2375    0.0000 C   0  0
    1.3819   -1.7224    0.0000 N   0  0
    1.1270   -2.5070    0.0000 C   0  0
    0.3020   -2.5070    0.0000 C   0  0
    0.0470   -1.7224    0.0000 O   0  0
   -0.1830   -3.1745    0.0000 C   0  0
    0.1526   -3.9282    0.0000 C   0  0
   -0.3323   -4.5956    0.0000 C   0  0
   -1.1528   -4.5094    0.0000 C   0  0
   -1.4884   -3.7557    0.0000 C   0  0
   -1.0034   -3.0882    0.0000 C   0  0
    1.4289    0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
  6 19  2  0
  2 19  1  0
M  END

><pIC50 value against TTDS00008>
6.06048074738138

><pIC50 value against TTDS00007>
5.76955107862173

$$$$

          05080814032D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    8.5902  -10.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5891  -11.1023    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3039  -11.5152    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3021   -9.8622    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0175  -10.2713    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0177  -11.1024    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8082  -11.3590    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8078  -10.0143    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2978  -10.6903    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0921  -10.4331    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0930   -9.5982    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2992   -9.3395    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7613  -10.9180    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7604  -11.7430    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5448  -11.9987    0.0000 S   0  0  0  0  0  0           0  0  0
   14.0305  -11.3318    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5462  -10.6639    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3041  -12.3402    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0187  -12.7525    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5898  -12.7529    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8752  -12.3406    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1608  -12.7533    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4462  -12.3410    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7319  -12.7537    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4460  -11.5160    0.0000 O   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  2  0     0  0
  5  4  2  0     0  0
 18 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 23 25  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.23657200643706

><pIC50 value against TTDS00007>
6.43179827593301

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    3.0167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7292   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7250   -0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9792   -1.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2917   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792    0.7083    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7167    0.7125    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3208   -3.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0125   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -2.5875    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  4  1  0     0  0
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  7 12  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
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 13 18  1  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
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 22  4  1  0     0  0
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 27 23  1  0     0  0
 28 22  1  0     0  0
 29 22  1  0     0  0
 30 26  1  0     0  0
 31 27  1  0     0  0
 32 30  1  0     0  0
  6  5  2  0     0  0
 16  9  2  0     0  0
 13  7  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.50863830616573

><pIC50 value against TTDS00007>
7.50863830616573

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.2667  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -14.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -15.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -15.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -16.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -14.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -16.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042  -13.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125  -16.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -19.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -13.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7125  -16.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292  -14.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500  -13.4125    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.7125  -17.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917  -17.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.2292    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  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15 25  1  0     0  0
 16  8  2  0     0  0
 17 20  2  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 19  1  0     0  0
 24 29  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
 28 21  1  0     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 10  7  1  0     0  0
 14  6  1  0     0  0
 13 17  1  0     0  0
 24 15  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00007>
7.39794000867204

$$$$

  SciTegic01161211253D

 35 39  0  0  0  0            999 V2000
   -5.0514  -11.6750    0.0000 C   0  0
   -5.0526  -12.5023    0.0000 C   0  0
   -4.3378  -12.9152    0.0000 C   0  0
   -4.3396  -11.2622    0.0000 C   0  0
   -3.6242  -11.6713    0.0000 C   0  0
   -3.6239  -12.5024    0.0000 C   0  0
   -2.8335  -12.7590    0.0000 N   0  0
   -2.3451  -12.0865    0.0000 C   0  0
   -2.8339  -11.4143    0.0000 N   0  0
   -1.5201  -12.0862    0.0000 O   0  0
   -4.3420  -10.4372    0.0000 O   0  0
   -3.6288  -10.0226    0.0000 C   0  0
   -2.9116  -10.4374    0.0000 C   0  0
   -2.1989  -10.0235    0.0000 C   0  0
   -2.2009   -9.1976    0.0000 C   0  0
   -2.9216   -8.7874    0.0000 C   0  0
   -3.6314   -9.2037    0.0000 C   0  0
   -1.4834  -10.4342    0.0000 C   0  0
   -0.7699  -10.0199    0.0000 N   0  0
   -1.4813  -11.2592    0.0000 O   0  0
   -0.0544  -10.4306    0.0000 C   0  0
    0.0354  -11.2509    0.0000 C   0  0
    0.8428  -11.4204    0.0000 C   0  0
    1.2536  -10.7049    0.0000 N   0  0
    0.6999  -10.0933    0.0000 N   0  0
    0.8697   -9.2860    0.0000 C   0  0
    1.1803  -12.1733    0.0000 C   0  0
    0.6970  -12.8419    0.0000 C   0  0
    2.0010  -12.2575    0.0000 C   0  0
    1.5875  -12.8833    0.0000 C   0  0
    1.6529   -9.0314    0.0000 C   0  0
    1.8229   -8.2249    0.0000 C   0  0
    1.2083   -7.6733    0.0000 C   0  0
    0.4210   -7.9337    0.0000 C   0  0
    0.2547   -8.7396    0.0000 C   0  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
 21 22  2  0
  8 10  2  0
  5  6  1  0
  4 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 23 27  1  0
 12 13  2  0
 27 28  1  0
  3  6  2  0
 27 29  1  0
 13 14  1  0
 27 30  1  0
  1  2  2  0
 26 31  2  0
 14 15  2  0
 31 32  1  0
  5  4  2  0
 32 33  2  0
 15 16  1  0
 33 34  1  0
  6  7  1  0
 34 35  2  0
 35 26  1  0
M  END

><pIC50 value against TTDS00008>
5.86327943284359

><pIC50 value against TTDS00007>
5.38090666937326

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDS00007>
5.82102305270683

$$$$

  CDK    9/16/09,9:42

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.3695   -1.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   -1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -0.4696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359   -2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5794   -3.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -2.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -2.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339   -1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068   -2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412   -3.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -4.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -4.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -4.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -4.7299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071   -5.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -4.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854   -2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1678   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755   -3.1190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3924   -2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8 16  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  4  5  2  0  0  0  0 
 17 18  1  0  0  0  0 
 10  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9  7  2  0  0  0  0 
  5  1  1  0  0  0  0 
  2  3  2  0  0  0  0 
 10 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  6  2  0  0  0  0 
 22 25  1  0  0  0  0 
 26 27  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  2  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 26  1  0  0  0  0 
  1 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDS00007>
6.48412615628832

$$$$

          11280715462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.7833   -0.2167    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0708   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3708    0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.5958    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.2208    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -1.9000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.2208    2.2708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2208   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    2.6708    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  6  2  0     0  0
 12  3  2  0     0  0
 13 16  2  0     0  0
 14  5  1  0     0  0
 15 11  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 15  1  0     0  0
 19  6  1  0     0  0
 20 19  2  0     0  0
 21 20  1  0     0  0
 22 18  1  0     0  0
 15 21  2  0     0  0
 10 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.04095860767891

><pIC50 value against TTDS00007>
6.04095860767891

$$$$

          11280715222D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   15.2542    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2542    1.7208    0.0000 N   0  0  3  0  0  0           0  0  0
   16.0375    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5417    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0375    1.9708    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8250    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5417    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5167    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8250    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1042    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2542   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042    2.9833    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3667    2.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1042    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3917    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792    2.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3917    3.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542    3.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5250    3.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2375    2.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917    3.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6750   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0500   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2667   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6917   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  9  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 20  1  0     0  0
 13 24  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 18  2  0     0  0
 17 14  2  0     0  0
 18 15  1  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
 26 11  2  0     0  0
 27 11  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
  8  5  2  0     0  0
  7  6  2  0     0  0
 29 30  2  0     0  0
 17 16  1  0     0  0
 25 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDS00007>
7.49485002168009

$$$$

          08180812472D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    7.0469  -23.9143    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7616  -23.5017    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4763  -23.9143    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7616  -22.6764    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1909  -23.5017    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9056  -23.9143    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6204  -23.5017    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3321  -23.5017    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3354  -22.6755    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6216  -22.2628    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9058  -22.6756    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9086  -23.5051    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6229  -23.9139    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1906  -22.2638    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4765  -22.6774    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500  -23.5014    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7703  -23.9129    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4810  -23.4976    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0493  -22.6752    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7631  -22.2635    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7624  -21.4413    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0486  -21.0299    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3342  -21.4467    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3384  -22.2674    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0466  -20.2046    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7601  -19.7901    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6174  -21.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6134  -20.2122    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6257  -24.7392    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
  1  8  1  0     0  0
 19 16  2  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  3  5  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 21 22  2  0     0  0
  5  6  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
  1  2  1  0     0  0
 22 25  1  0     0  0
 12 13  2  0     0  0
 25 26  1  0     0  0
 13  8  1  0     0  0
 23 27  1  0     0  0
  6  7  1  0     0  0
 27 28  1  0     0  0
 11 14  1  0     0  0
 13 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00007>
9

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.9542  -16.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750  -15.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542  -16.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667  -15.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375  -15.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917  -16.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4375  -16.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167  -16.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875  -14.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167  -16.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750  -14.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792  -16.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8375  -18.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4917  -13.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000  -16.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000  -16.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042  -15.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167  -14.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417  -17.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542  -18.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500  -13.9167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4000  -17.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167  -14.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000  -15.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5375  -13.8917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8792  -17.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8792  -18.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625  -17.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125  -18.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792  -16.0167    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16  8  1  0     0  0
 17  9  2  0     0  0
 18 23  2  0     0  0
 19 28  1  0     0  0
 20 27  1  0     0  0
 21 11  1  0     0  0
 22 16  1  0     0  0
 23 17  1  0     0  0
 24 10  1  0     0  0
 25 18  1  0     0  0
 26 22  1  0     0  0
 27 26  1  0     0  0
 28 26  1  0     0  0
 29 13  1  0     0  0
 30 24  1  0     0  0
  8  7  1  0     0  0
 15  6  1  0     0  0
 14 18  1  0     0  0
 20 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDS00007>
7.30102999566398

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   11.4819  -10.3041    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4807  -11.1315    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1956  -11.5444    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1938   -9.8914    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9091  -10.3005    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9099  -11.1273    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6252  -11.5383    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3402  -11.1235    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3355  -10.2936    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6196   -9.8863    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6152   -9.0614    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0450   -9.8760    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7569   -9.4591    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3275   -8.6451    0.0000 C   0  0  2  0  0  0           0  0  0
   15.1497   -8.6415    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7335   -7.9293    0.0000 C   0  0  1  0  0  0           0  0  0
   14.7281   -7.1043    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4452   -6.6861    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4402   -5.8619    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7225   -5.4532    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0084   -5.8747    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0169   -6.6976    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7673   -9.8918    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7671   -9.0668    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0526   -8.6545    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7659  -11.5434    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0518  -11.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0524   -7.8295    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -7.4168    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4807   -7.8321    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1946   -7.4201    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1948   -6.5942    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4752   -6.1820    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7643   -6.5964    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  2 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 25 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 11  1  1     0  0
 29 30  2  0     0  0
 15 14  1  0     0  0
 30 31  1  0     0  0
 16 15  1  0     0  0
 31 32  2  0     0  0
 14 16  1  0     0  0
 32 33  1  0     0  0
  6  7  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.18708664335714

><pIC50 value against TTDS00007>
5.76700388960785

$$$$

          05080814032D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    3.4514  -20.8690    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2765  -20.8690    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5315  -20.0844    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8639  -19.5993    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1965  -20.0844    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6799  -21.5794    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5048  -21.5853    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8638  -18.7743    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2390  -19.6635    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9588  -20.0668    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2283  -18.8385    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9122  -22.3027    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9374  -18.4168    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6560  -18.8242    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3646  -18.4033    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3544  -17.5773    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6296  -17.1744    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9239  -17.5978    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4938  -23.0112    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9005  -23.7281    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7264  -23.7344    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1439  -23.0179    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7349  -22.3039    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6232  -16.3449    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6187  -15.5199    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7982  -16.3504    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4483  -16.3352    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0717  -18.8156    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7821  -19.2281    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6567  -19.5286    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4840  -18.1008    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
 15 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 28 30  1  0     0  0
 14 15  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.67778070526608

><pIC50 value against TTDS00007>
5.95078197732982

$$$$

          11280715512D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    0.1403    0.7253    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1391   -0.1023    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.5154    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5709   -0.1019    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5681    0.7290    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8524    1.1382    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2812    1.1443    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9975    0.7344    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2781    1.9696    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9913    2.3849    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7027    1.9714    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4155    2.3861    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4128    3.2123    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6915    3.6220    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9818    3.2049    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1254    3.6285    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2863   -0.5134    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -1.3387    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6243   -1.8265    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8886   -2.6222    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7035   -2.6124    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2574   -3.2237    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0638   -3.0495    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3161   -2.2642    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7621   -1.6529    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9559   -1.8271    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  7  8  2  0     0  0
  4 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 26 18  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 21 26  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.03621217265444

><pIC50 value against TTDS00007>
6.65757731917779

$$$$

  SciTegic01161211233D

 30 33  0  0  0  0            999 V2000
   10.6583  -20.5394    0.0000 C   0  0
   10.6571  -21.3676    0.0000 C   0  0
   11.3725  -21.7807    0.0000 C   0  0
   11.3707  -20.1262    0.0000 C   0  0
   12.0868  -20.5358    0.0000 C   0  0
   12.0876  -21.3634    0.0000 C   0  0
   12.8035  -21.7747    0.0000 N   0  0
   12.7978  -20.1212    0.0000 C   0  0
   12.8052  -22.6005    0.0000 C   0  0
   13.5212  -23.0119    0.0000 C   0  0
   13.5537  -20.4503    0.0000 C   0  0
   14.1019  -19.8364    0.0000 N   0  0
   13.6873  -19.1252    0.0000 N   0  0
   12.8830  -19.2999    0.0000 N   0  0
   14.9237  -19.8716    0.0000 C   0  0
   15.3053  -20.6052    0.0000 C   0  0
   16.1295  -20.6404    0.0000 C   0  0
   16.5731  -19.9430    0.0000 C   0  0
   16.1866  -19.2084    0.0000 C   0  0
   15.3635  -19.1767    0.0000 C   0  0
   13.5196  -23.8352    0.0000 C   0  0
   14.2346  -24.2465    0.0000 C   0  0
   14.9499  -23.8321    0.0000 N   0  0
   14.9456  -23.0021    0.0000 C   0  0
   14.2298  -22.5945    0.0000 C   0  0
   16.6269  -18.5099    0.0000 C   0  0
   17.3982  -19.9768    0.0000 C   0  0
   18.2207  -19.9764    0.0000 F   0  0
   17.3815  -20.8024    0.0000 F   0  0
   17.4183  -19.1514    0.0000 F   0  0
  6  7  1  0
  1  2  2  0
 15 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
  9 10  1  0
 10 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  1  0
 24 25  2  0
 25 10  1  0
  3  6  2  0
 19 26  1  0
 11 12  1  0
 18 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  2  0
 27 29  1  0
 14  8  1  0
 27 30  1  0
M  END

><pIC50 value against TTDS00008>
6.0087739243075

><pIC50 value against TTDS00007>
6.06550154875643

$$$$

          11280715222D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    8.3125   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6000   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0917   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3042   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5375   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2500   -6.0500    0.0000 S   0  0  0  0  0  0           0  0  0
    8.8000   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0792   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.3875    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  1  1  0     0  0
  5  3  1  0     0  0
  6 14  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9 11  1  0     0  0
 10  2  1  0     0  0
 11  7  2  0     0  0
 12 15  1  0     0  0
 13  2  1  0     0  0
 14  4  2  0     0  0
 15 16  2  0     0  0
 16  7  1  0     0  0
 17 30  1  0     0  0
 18 25  1  0     0  0
 19 20  1  0     0  0
 20 13  2  0     0  0
 21  9  2  0     0  0
 22 13  1  0     0  0
 23 22  2  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 29  1  0     0  0
 29 12  1  0     0  0
 30 28  1  0     0  0
 31 18  1  0     0  0
  8  6  2  0     0  0
 10  5  2  0     0  0
 19 23  1  0     0  0
  9 12  1  0     0  0
 24 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDS00007>
7.69897000433602

$$$$

          11280715502D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   11.9041   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7291   -0.8375    0.0000 S   0  0  0  0  0  0           0  0  0
   12.9859   -0.0534    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3166    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6516   -0.0534    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3154    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0292    1.6719    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7709    0.2004    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3832   -0.3524    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9436    1.0072    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0280    2.4969    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2106   -1.1592    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4238   -1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2510   -2.2142    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8637   -2.7680    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6519   -2.5103    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8210   -1.7050    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6964    2.9826    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4403    3.7669    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6152    3.7656    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3616    2.9806    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2333   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
   15.8167   -3.6750    0.0000 F   0  0  0  0  0  0           0  0  0
   15.8167   -2.5083    0.0000 F   0  0  0  0  0  0           0  0  0
   14.6480   -3.6731    0.0000 F   0  0  0  0  0  0           0  0  0
   13.6921   -3.5750    0.0000 Cl  0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  3  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 11 18  1  0     0  0
  3  4  2  0     0  0
  8  9  1  0     0  0
  4  5  1  0     0  0
  8 10  2  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 11  2  0     0  0
  5  1  2  0     0  0
 16 22  1  0     0  0
  7 11  1  0     0  0
 22 23  1  0     0  0
  1  2  1  0     0  0
 22 24  1  0     0  0
  9 12  1  0     0  0
 22 25  1  0     0  0
  4  6  1  0     0  0
 15 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.67366413907125

><pIC50 value against TTDS00007>
5.27408836770495

$$$$

  CDK    9/16/09,9:48

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.0365  -25.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377  -26.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280  -26.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300  -24.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151  -25.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114  -26.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111  -25.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938  -24.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338  -23.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481  -24.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147  -26.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986  -26.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320  -26.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974  -27.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767  -27.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061  -27.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306  -28.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549  -28.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340  -28.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498  -29.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193  -25.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981  -26.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932  -29.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 15  1  0  0  0  0 
 14 13  1  0  0  0  0 
 13 11  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 12  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11  7  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  5  4  2  0  0  0  0 
 17 20  1  0  0  0  0 
  4  9  1  0  0  0  0 
 11 21  1  1  0  0  0 
  4  1  1  0  0  0  0 
 12 22  1  1  0  0  0 
  1 10  1  0  0  0  0 
 18 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.67778070526608

><pIC50 value against TTDS00007>
5.53760200210104

$$$$

  SciTegic          2D

 24 26  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0
   -0.7145    2.0625    0.0000 O   0  0
   -0.7145    1.2375    0.0000 C   0  0
    0.0000    0.8250    0.0000 C   0  0
    0.0000    0.0000    0.0000 C   0  0
    0.7145   -0.4125    0.0000 N   0  0
    0.7145   -1.2375    0.0000 C   0  0
    1.3819   -1.7224    0.0000 N   0  0
    1.1270   -2.5070    0.0000 C   0  0
    0.3020   -2.5070    0.0000 C   0  0
    0.0470   -1.7224    0.0000 O   0  0
   -0.1830   -3.1745    0.0000 C   0  0
    0.1526   -3.9282    0.0000 C   0  0
   -0.3323   -4.5956    0.0000 C   0  0
   -1.1528   -4.5094    0.0000 C   0  0
   -1.4884   -3.7557    0.0000 C   0  0
   -1.0034   -3.0882    0.0000 C   0  0
   -0.7145   -0.4125    0.0000 C   0  0
   -1.4289    0.0000    0.0000 C   0  0
   -2.1434   -0.4125    0.0000 O   0  0
   -2.8579    0.0000    0.0000 C   0  0
   -1.4289    0.8250    0.0000 C   0  0
   -2.1434    1.2375    0.0000 O   0  0
   -2.8579    0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  7 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00007>
6.3767507096021

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -3.8811  -10.1112    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0553  -10.1112    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8001   -9.3258    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4682   -8.8404    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.1362   -9.3258    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6516  -10.8222    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8259  -10.8280    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4683   -8.0146    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0919   -8.9045    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3715   -9.3082    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1026   -8.0789    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4181  -11.5461    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3929   -7.6567    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6737   -8.0646    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0356   -7.6432    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0253   -6.8166    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7001   -6.4133    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4064   -6.8370    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8370  -12.2552    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4299  -12.9727    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6033  -12.9791    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1854  -12.2619    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5948  -11.5473    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7138   -5.5876    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7341   -6.3951    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4451   -5.9777    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3139   -5.6842    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1541   -7.1060    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 16 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.10237290870956

><pIC50 value against TTDS00007>
6.67778070526608

$$$$

          11280715332D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    1.2042   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8708   -3.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2042   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6875   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9083   -3.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2417   -3.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6875   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -3.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -0.9417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3500   -3.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2750   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.9292    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.8708   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  8  1  0     0  0
  8 22  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15 13  2  0     0  0
 16 11  1  0     0  0
 17  4  1  0     0  0
 18 16  2  0     0  0
 19 17  2  0     0  0
 20 11  2  0     0  0
 21 25  2  0     0  0
 22 28  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 13  1  0     0  0
 27 21  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 15 10  1  0     0  0
  9 19  1  0     0  0
 21 18  1  0     0  0
 12  3  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00007>
6.30102999566398

$$$$

          11280715512D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    6.8819    0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8807   -0.0607    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5956   -0.4735    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3120   -0.0602    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3091    0.7703    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5938    1.1795    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0221    1.1855    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7381    0.7757    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0189    2.0105    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7319    2.4257    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4431    2.0123    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1555    2.4268    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1529    3.2527    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4318    3.6623    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7223    3.2455    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8652    3.6689    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.0271   -0.4716    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0284   -1.2966    0.0000 N   0  0  3  0  0  0           0  0  0
    8.3133   -1.7086    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7461   -2.5270    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7416   -1.7041    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8561   -3.7517    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0299   -2.9450    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3152   -2.5311    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7016   -3.0841    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0390   -3.8379    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  2  0     0  0
 13 16  1  0     0  0
  7  8  2  0     0  0
  4 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  1  0     0  0
 19 24  2  0     0  0
  4  5  1  0     0  0
 23 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
  6  1  1  0     0  0
 22 23  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 TTDS00008>
7.32790214206428

><pIC50 value against TTDS00007>
6.85387196432176

$$$$

          05080814032D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   19.9010  -20.7498    0.0000 N   0  0  0  0  0  0           0  0  0
   20.7268  -20.7498    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9820  -19.9645    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3139  -19.4790    0.0000 N   0  0  3  0  0  0           0  0  0
   19.6459  -19.9645    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1305  -21.4609    0.0000 N   0  0  0  0  0  0           0  0  0
   21.9562  -21.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3138  -18.6532    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6902  -19.5432    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4106  -19.9468    0.0000 O   0  0  0  0  0  0           0  0  0
   21.6795  -18.7175    0.0000 N   0  0  0  0  0  0           0  0  0
   22.3640  -22.1848    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3892  -18.2954    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1084  -18.7032    0.0000 C   0  0  0  0  0  0           0  0  0
   23.8177  -18.2819    0.0000 C   0  0  0  0  0  0           0  0  0
   23.8075  -17.4552    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0820  -17.0519    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3757  -17.4757    0.0000 C   0  0  0  0  0  0           0  0  0
   21.9452  -22.8938    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3522  -23.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1789  -23.6178    0.0000 N   0  0  0  0  0  0           0  0  0
   23.5967  -22.9006    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1874  -22.1860    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0684  -16.2262    0.0000 Cl  0  0  0  0  0  0           0  0  0
  7 12  1  0     0  0
  2  6  1  0     0  0
 11 13  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.49214412830417

><pIC50 value against TTDS00007>
5.68613277963085

$$$$

          02180811102D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -2.5341    0.6002    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7089    0.6002    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4520    1.3845    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1215    1.8713    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7867    1.3845    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2246   -0.0680    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5612   -0.8215    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0768   -1.4897    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6668    1.6384    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0543    1.0854    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4940    2.4454    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2911    2.6993    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9019    2.1449    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6865    2.3983    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8598    3.2060    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2424    3.7600    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4601    3.5037    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4180   -2.2404    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9345   -2.9082    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1127   -2.8232    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2232   -2.0647    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -1.4001    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5716    1.6392    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6447    3.4610    0.0000 Cl  0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
  8 18  2  0     0  0
  3  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22  8  1  0     0  0
  9 11  1  0     0  0
  5 23  1  0     0  0
  1  2  1  0     0  0
 15 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.10790539730952

><pIC50 value against TTDS00007>
5.91364016932525

$$$$

  SciTegic          2D

 22 24  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 C   0  0
    3.5724   -0.4125    0.0000 O   0  0
    2.8579    0.0000    0.0000 C   0  0
    2.1434   -0.4125    0.0000 C   0  0
    1.4289    0.0000    0.0000 C   0  0
    0.7145   -0.4125    0.0000 N   0  0
    0.7145   -1.2375    0.0000 C   0  0
    1.3819   -1.7224    0.0000 N   0  0
    1.1270   -2.5070    0.0000 C   0  0
    0.3020   -2.5070    0.0000 C   0  0
    0.0470   -1.7224    0.0000 O   0  0
   -0.1830   -3.1745    0.0000 C   0  0
    0.1526   -3.9282    0.0000 C   0  0
   -0.3323   -4.5956    0.0000 C   0  0
   -1.1528   -4.5094    0.0000 C   0  0
   -1.4884   -3.7557    0.0000 C   0  0
   -1.0034   -3.0882    0.0000 C   0  0
    1.4289    0.8250    0.0000 C   0  0
    2.1434    1.2375    0.0000 C   0  0
    2.1434    2.0625    0.0000 O   0  0
    2.8579    2.4750    0.0000 C   0  0
    2.8579    0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  7 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
  3 22  1  0
M  END

><pIC50 value against TTDS00008>
6.76955107862173

><pIC50 value against TTDS00007>
5.77211329538633

$$$$

  CDK    9/16/09,10:1

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.8284  -28.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971  -27.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239  -27.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506  -27.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444  -26.5704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1724  -27.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262  -27.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010  -27.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6210  -26.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514  -26.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672  -25.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477  -25.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561  -25.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312  -25.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338  -24.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540  -24.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700  -25.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650  -25.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151  -23.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122  -25.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296  -25.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176  -24.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116  -24.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272  -25.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128  -25.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103  -23.0123    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015  -24.1429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296  -23.3214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608  -28.7918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863  -29.2569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 12  5  1  0  0  0  0 
 21 13  1  0  0  0  0 
  4  5  1  0  0  0  0 
 30  1  1  0  0  0  0 
 12 14  2  0  0  0  0 
  4  6  2  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  2  0  0  0  0 
  2  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 19  1  0  0  0  0 
  3 29  2  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 29 30  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 10  2  0  0  0  0 
 22 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 23 24  2  0  0  0  0 
 10 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 20  2  0  0  0  0 
 11 13  2  0  0  0  0 
 19 26  1  0  0  0  0 
 20  9  1  0  0  0  0 
 19 27  1  0  0  0  0 
 19 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDS00007>
6.23657200643706

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
    0.6873   -9.6941    0.0000 C   0  0
    0.6864  -10.5235    0.0000 C   0  0
    1.4031  -10.9407    0.0000 C   0  0
    2.1211  -10.5231    0.0000 C   0  0
    2.1189   -9.6913    0.0000 C   0  0
    1.4017   -9.2835    0.0000 C   0  0
    2.8343   -9.2765    0.0000 C   0  0
    3.5917   -9.6048    0.0000 C   0  0
    4.1409   -8.9870    0.0000 C   0  0
    3.7261   -8.2715    0.0000 N   0  0
    2.9174   -8.4492    0.0000 N   0  0
    4.9641   -9.0702    0.0000 N   0  0
    5.3053   -9.8251    0.0000 C   0  0
    4.8202  -10.4969    0.0000 O   0  0
    6.1296   -9.8233    0.0000 C   0  0
    6.5397  -10.5389    0.0000 C   0  0
    7.3632  -10.5375    0.0000 C   0  0
    7.7763   -9.8218    0.0000 C   0  0
    7.3565   -9.1061    0.0000 C   0  0
    6.5344   -9.1110    0.0000 C   0  0
   -0.0258   -9.2810    0.0000 N   0  0
   -0.7402   -9.6920    0.0000 S   0  0
   -1.4532   -9.2788    0.0000 C   0  0
   -1.4495   -8.4558    0.0000 C   0  0
   -2.1618   -8.0427    0.0000 C   0  0
   -2.8771   -8.4538    0.0000 C   0  0
   -2.8756   -9.2821    0.0000 C   0  0
   -2.1628   -9.6914    0.0000 C   0  0
   -0.3310  -10.4024    0.0000 O   0  0
   -1.1551  -10.4024    0.0000 O   0  0
    8.6003   -9.8188    0.0000 N   0  0
    9.0124  -10.5354    0.0000 C   0  0
    9.8330  -10.5345    0.0000 C   0  0
   10.2463   -9.8211    0.0000 N   0  0
    9.8330   -9.1071    0.0000 C   0  0
    9.0063   -9.1063    0.0000 C   0  0
   11.0705   -9.8214    0.0000 C   0  0
   -2.1601   -7.2186    0.0000 Cl  0  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 17 18  2  0
 25 38  1  0
M  END

><pIC50 value against TTDS00008>
6.60205999132796

><pIC50 value against TTDS00007>
7.39794000867204

$$$$

          11280715332D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
    1.4792   -1.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9792   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.9333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9750   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7125   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8458    0.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3792   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.6250    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  2  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15  7  1  0     0  0
 16  9  2  0     0  0
 17  8  2  0     0  0
 18 10  2  0     0  0
 19  1  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 16  1  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 12  1  0     0  0
 26 14  1  0     0  0
 27 29  1  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
 32 25  2  0     0  0
 33 26  2  0     0  0
  3  8  1  0     0  0
  7  5  2  0     0  0
 17 20  1  0     0  0
 14 12  2  0     0  0
 10 11  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00007>
7.79588001734407

$$$$

          11280715432D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -0.7750    0.9625    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3500    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4750    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583    1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8875   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000    0.7750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6042   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -1.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.5000   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -0.2917    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  3  1  0     0  0
  5  4  2  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  3  2  0     0  0
 12 14  1  0     0  0
 13  5  1  0     0  0
 14  8  2  0     0  0
 15 12  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 16  1  0     0  0
 19 17  2  0     0  0
 20 19  1  0     0  0
 20 18  2  0     0  0
 12 10  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.27572413039921

><pIC50 value against TTDS00007>
6.27572413039921

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -3.2174   -0.2201    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3912   -0.2201    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1353    0.5653    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8022    1.0544    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4689    0.5653    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3495    0.8179    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6811    0.3339    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0113    0.8161    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2641    1.6024    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0903    1.6034    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7744    0.5610    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9047   -0.8897    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0793   -0.8884    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6725   -1.6024    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3901    1.1143    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8035    1.8806    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1737    0.8535    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7850    1.4060    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6155    2.2154    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8251    2.4693    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2171    1.9191    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1384   -3.0300    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5533   -2.3157    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1447   -1.6050    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6843   -3.0249    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0866   -2.3101    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2262    2.7655    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8068    2.1878    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6403    3.3544    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8068    3.3544    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 11 15  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 14 26  2  0     0  0
  3  6  1  0     0  0
 25 22  2  0     0  0
  5  1  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
  6  7  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 19 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 27 29  1  0     0  0
 13 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.42021640338319

><pIC50 value against TTDS00007>
6.05060999335509

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   11.4219  -21.5147    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2469  -21.5147    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5019  -20.7301    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8344  -20.2451    0.0000 N   0  0  3  0  0  0           0  0  0
   11.1670  -20.7301    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6503  -22.2251    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4753  -22.2310    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8344  -19.4201    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2094  -20.3092    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9293  -20.7125    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1988  -19.4843    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8826  -22.9484    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9078  -19.0626    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6265  -19.4700    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3350  -19.0490    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3248  -18.2231    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6000  -17.8202    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8944  -18.2436    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4643  -23.6568    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8710  -24.3737    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6968  -24.3801    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1143  -23.6635    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7052  -22.9496    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0333  -17.8005    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5864  -16.9953    0.0000 C   0  0  3  0  0  0           0  0  0
   14.5800  -16.1657    0.0000 F   0  0  0  0  0  0           0  0  0
   13.7614  -17.0053    0.0000 F   0  0  0  0  0  0           0  0  0
   15.4114  -16.9898    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 17 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.05060999335509

><pIC50 value against TTDS00007>
6.46852108295774

$$$$

  SciTegic01161211243D

 33 37  0  0  0  0            999 V2000
    2.3477   -6.3964    0.0000 C   0  0
    2.3465   -7.2249    0.0000 C   0  0
    3.0624   -7.6384    0.0000 C   0  0
    3.0606   -5.9830    0.0000 C   0  0
    3.7769   -6.3927    0.0000 C   0  0
    3.7777   -7.2208    0.0000 C   0  0
    4.4940   -7.6323    0.0000 N   0  0
    4.4884   -5.9780    0.0000 C   0  0
    4.4957   -8.4584    0.0000 C   0  0
    5.2121   -8.8700    0.0000 C   0  0
    5.2446   -6.3073    0.0000 C   0  0
    5.7931   -5.6930    0.0000 N   0  0
    5.3783   -4.9816    0.0000 N   0  0
    4.5736   -5.1563    0.0000 N   0  0
    6.6152   -5.7282    0.0000 C   0  0
    6.9970   -6.4621    0.0000 C   0  0
    7.8216   -6.4975    0.0000 C   0  0
    8.2654   -5.7996    0.0000 C   0  0
    7.8787   -5.0648    0.0000 C   0  0
    7.0553   -5.0330    0.0000 C   0  0
    6.6415   -9.6907    0.0000 N   0  0
    6.6371   -8.8603    0.0000 C   0  0
    5.9210   -8.4525    0.0000 C   0  0
    5.9259  -10.1053    0.0000 C   0  0
    5.2137   -9.6939    0.0000 C   0  0
    4.5034  -10.1050    0.0000 C   0  0
    4.5042  -10.9272    0.0000 C   0  0
    5.2211  -11.3367    0.0000 C   0  0
    5.9284  -10.9232    0.0000 C   0  0
    8.3193   -4.3659    0.0000 C   0  0
    8.7247   -3.6468    0.0000 F   0  0
    9.0288   -4.7891    0.0000 F   0  0
    7.6101   -3.9420    0.0000 F   0  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
 10 25  2  0
  9 10  1  0
 24 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
 23 10  1  0
  2  3  1  0
  5  6  1  0
 24 25  1  0
  3  6  2  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 29 24  1  0
 14  8  1  0
 19 30  1  0
  6  7  1  0
 30 31  1  0
  1  2  2  0
 30 32  1  0
 15 16  2  0
 30 33  1  0
M  END

><pIC50 value against TTDS00008>
6.79588001734407

><pIC50 value against TTDS00007>
6.67778070526608

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    2.8542    1.3208    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7000   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6375   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1417    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0458    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    1.2458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.8542   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0708   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5833    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6583    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6 10  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11 13  1  0     0  0
 12  4  1  0     0  0
 13 12  2  0     0  0
 14 11  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 20  2  0     0  0
 18 14  2  0     0  0
 19  8  2  0     0  0
 20 19  1  0     0  0
 21  1  1  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 26  1  0     0  0
 25 12  1  0     0  0
 26 25  2  0     0  0
 27 14  1  0     0  0
 28 18  1  0     0  0
 29 23  1  0     0  0
 30 21  1  0     0  0
 31 27  2  0     0  0
 32 31  1  0     0  0
 17  6  1  0     0  0
  7  4  2  0     0  0
 24 11  2  0     0  0
 32 28  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.4089353929735

><pIC50 value against TTDS00007>
7.30102999566398

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -3.8118  -10.3135    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9865  -10.3135    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7328   -9.5285    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4014   -9.0414    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0653   -9.5285    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5852  -11.0248    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7600  -11.0307    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4014   -8.2161    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0244   -9.1052    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3038   -9.5110    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0350   -8.2800    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3502  -11.7489    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3251   -7.8605    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6057   -8.2659    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1037   -7.8471    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0936   -7.0209    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6321   -6.6155    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3385   -7.0413    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7710  -12.4582    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3618  -13.1713    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5358  -13.1776    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1204  -12.4648    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5273  -11.7501    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6455   -5.7904    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8024   -6.5976    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5092   -6.1826    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3804   -5.8910    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2200   -7.3086    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 16 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.49485002168009

><pIC50 value against TTDS00007>
6.2518119729938

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    1.9817   -8.0658    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9805   -8.8931    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6953   -9.3060    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4117   -8.8926    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4088   -8.0622    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6935   -7.6531    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1217   -7.6470    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8376   -8.0568    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1185   -6.8221    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8314   -6.4070    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5426   -6.8203    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2549   -6.4059    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2523   -5.5800    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5313   -5.1705    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8218   -5.5873    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1267   -9.3040    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1280  -10.1289    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4130  -10.5409    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8456  -11.3592    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8411  -10.5365    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9557  -12.5839    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1295  -11.7772    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4149  -11.3634    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8013  -11.9163    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1387  -12.6699    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3893   -4.3338    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6714   -3.9254    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9628   -4.3407    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9659   -5.1660    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6837   -5.5742    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3986   -5.1573    0.0000 C   0  0  0  0  0  0           0  0  0
 15 10  2  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 23  2  0     0  0
  7  9  1  0     0  0
 22 19  1  0     0  0
  4  5  2  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 12  2  0     0  0
 21 22  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 21  1  0     0  0
  6  1  2  0     0  0
 12 13  1  0     0  0
  1  2  1  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 26 31  1  0     0  0
 26 27  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
 13 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.67778070526608

><pIC50 value against TTDS00007>
6.52287874528034

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   11.3578  -20.7630    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1828  -20.7630    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4378  -19.9783    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7703  -19.4933    0.0000 N   0  0  3  0  0  0           0  0  0
   11.1029  -19.9783    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5862  -21.4734    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4111  -21.4793    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7702  -18.6683    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1453  -19.5576    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8650  -19.9607    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1346  -18.7325    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8185  -22.1967    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8437  -18.3108    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5622  -18.7184    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2709  -18.2974    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2606  -17.4715    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5358  -17.0685    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8302  -17.4918    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4001  -22.9052    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8067  -23.6220    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6326  -23.6284    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0501  -22.9119    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6411  -22.1978    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9692  -17.0488    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5222  -16.2436    0.0000 C   0  0  3  0  0  0           0  0  0
   14.5157  -15.4141    0.0000 F   0  0  0  0  0  0           0  0  0
   13.6973  -16.2536    0.0000 F   0  0  0  0  0  0           0  0  0
   15.3472  -16.2381    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 17 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.99139982823808

><pIC50 value against TTDS00007>
6.18045606445813

$$$$

          11280715452D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    0.0792   -0.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    0.7917   -0.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4917    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0708    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    0.3583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9417   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -2.1292    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.5000    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2083    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2083    2.0333    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12 16  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 13  1  0     0  0
 16 14  2  0     0  0
 17 12  1  0     0  0
 18 20  2  0     0  0
 19  5  1  0     0  0
 20  9  1  0     0  0
 21 18  1  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 22  2  0     0  0
 25 23  1  0     0  0
 26 25  2  0     0  0
 15 12  2  0     0  0
 10 18  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDS00007>
5.85387196432176

$$$$

  SciTegic01161211243D

 37 40  0  0  0  0            999 V2000
   10.0995  -21.5656    0.0000 N   0  0
    9.5385  -20.9605    0.0000 C   0  0
   10.9010  -21.3796    0.0000 C   0  0
    8.8088  -23.3271    0.0000 N   0  0
    9.0493  -22.5418    0.0000 C   0  0
    9.8527  -22.3541    0.0000 C   0  0
    3.7268  -27.8719    0.0000 C   0  0
    3.7255  -28.6940    0.0000 C   0  0
    4.4439  -29.1086    0.0000 C   0  0
    4.4419  -27.4619    0.0000 C   0  0
    5.1520  -27.8680    0.0000 C   0  0
    5.1523  -28.6941    0.0000 C   0  0
    5.9390  -28.9488    0.0000 N   0  0
    6.4217  -28.2896    0.0000 C   0  0
    5.9385  -27.6173    0.0000 C   0  0
    7.2457  -28.2938    0.0000 O   0  0
    6.1957  -26.8279    0.0000 C   0  0
    5.6395  -26.2150    0.0000 C   0  0
    5.8928  -25.4306    0.0000 C   0  0
    5.3374  -24.8226    0.0000 C   0  0
    4.5364  -24.9990    0.0000 C   0  0
    4.2805  -25.7802    0.0000 C   0  0
    4.8332  -26.3936    0.0000 C   0  0
    6.9956  -26.6557    0.0000 N   0  0
    7.2529  -25.8663    0.0000 C   0  0
    8.0474  -25.6963    0.0000 C   0  0
    8.3048  -24.9078    0.0000 C   0  0
    7.7528  -24.2985    0.0000 C   0  0
    6.9444  -24.4789    0.0000 C   0  0
    6.6957  -25.2582    0.0000 C   0  0
    3.0076  -29.1176    0.0000 C   0  0
    2.2848  -28.7037    0.0000 O   0  0
    3.0080  -29.9416    0.0000 O   0  0
    1.5730  -29.1225    0.0000 C   0  0
    7.9995  -23.5043    0.0000 C   0  0
    7.4367  -22.8966    0.0000 O   0  0
    9.3744  -23.9331    0.0000 C   0  0
  1  3  1  0
 18 19  2  0
 11 10  2  0
 19 20  1  0
 10  7  1  0
 20 21  2  0
 11 12  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
  6  1  1  0
 17 24  1  0
  1  2  1  0
 24 25  1  0
 25 26  2  0
  7  8  2  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 14 15  1  0
 29 30  2  0
 30 25  1  0
 15 11  1  0
  8 31  1  0
  4  5  1  0
 31 32  1  0
 14 16  2  0
 31 33  2  0
  8  9  1  0
 32 34  1  0
 15 17  2  0
 28 35  1  0
  9 12  2  0
 35 36  2  0
 35  4  1  0
 17 18  1  0
  4 37  1  0
M  END

><pIC50 value against TTDS00008>
7.61978875828839

><pIC50 value against TTDS00007>
6.48811663902113

$$$$

          11280714572D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    3.9292   -2.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5917   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -3.3917    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  1  1  0     0  0
  5  3  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  7  2  0     0  0
 10 18  2  0     0  0
 11  8  1  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14 17  2  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 14  1  0     0  0
 22 13  1  0     0  0
 23 13  2  0     0  0
 24 15  1  0     0  0
 25 22  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 25 27  1  0     0  0
 19 15  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDS00007>
7.63827216398241

$$$$

          11280715272D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
    2.6000   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8875   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4083   -4.1000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3000    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -3.6750    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8375   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9750   -1.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0000    2.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9750   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1208   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 17  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  9  2  0     0  0
 18  5  2  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 15  2  0     0  0
 22 13  1  0     0  0
 23 33  1  0     0  0
 24 12  1  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 28  1  0     0  0
 28 31  1  0     0  0
 29 14  1  0     0  0
 30 14  1  0     0  0
 31 24  1  0     0  0
 32 29  1  0     0  0
 33 30  1  0     0  0
 34 22  1  0     0  0
 35 22  1  0     0  0
 36 22  1  0     0  0
 37 25  1  0     0  0
 38 26  1  0     0  0
  7  9  1  0     0  0
 21 19  1  0     0  0
 12 11  2  0     0  0
 32 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDS00007>
7.43179827593301

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -3.5598  -21.0916    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5609  -21.9190    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8461  -22.3319    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1297  -21.9185    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1325  -21.0880    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8479  -20.6789    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4145  -22.3299    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4133  -23.1549    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4196  -20.6728    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6627  -21.0090    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1130  -20.3938    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5282  -19.6809    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3345  -19.8556    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7078  -20.4770    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1271  -23.5685    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8391  -23.1533    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5524  -23.5662    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5516  -24.3921    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8314  -24.8033    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1211  -24.3880    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0462  -21.2294    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5607  -21.8975    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8985  -22.6494    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7201  -22.7330    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2029  -22.0588    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625  -21.3096    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0595  -23.4850    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3417  -23.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4667  -24.1958    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7786  -23.0806    0.0000 F   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  2  0     0  0
 14 21  1  0     0  0
  2  3  2  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  6  1  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.35654732351381

><pIC50 value against TTDS00007>
6.17392519729917

$$$$

  SciTegic01181116592D

 29 33  0  0  0  0            999 V2000
   -2.3030  -13.6488    0.0000 C   0  0
   -1.5871  -13.2357    0.0000 C   0  0
   -1.5900  -12.4057    0.0000 C   0  0
   -2.3048  -11.9968    0.0000 N   0  0
   -3.0175  -13.2362    0.0000 N   0  0
   -3.0162  -12.4078    0.0000 C   0  0
   -3.8038  -12.1505    0.0000 C   0  0
   -4.2918  -12.8200    0.0000 C   0  0
   -3.8058  -13.4909    0.0000 N   0  0
   -0.8759  -13.6460    0.0000 C   0  0
   -0.8760  -14.4718    0.0000 C   0  0
   -0.1621  -14.8828    0.0000 C   0  0
    0.5523  -14.4694    0.0000 C   0  0
    0.5483  -13.6405    0.0000 C   0  0
   -0.1661  -13.2332    0.0000 C   0  0
    1.2676  -14.8795    0.0000 O   0  0
    1.9803  -14.4652    0.0000 C   0  0
    2.6956  -14.8754    0.0000 C   0  0
    3.4085  -14.4611    0.0000 N   0  0
    4.1236  -14.8761    0.0000 C   0  0
    4.8342  -14.4654    0.0000 C   0  0
    4.8361  -13.6404    0.0000 O   0  0
    4.1211  -13.2281    0.0000 C   0  0
    3.4041  -13.6405    0.0000 C   0  0
   -4.0581  -11.3636    0.0000 C   0  0
   -3.5725  -10.6973    0.0000 C   0  0
   -4.0561  -10.0295    0.0000 N   0  0
   -4.8406  -10.2831    0.0000 N   0  0
   -4.8418  -11.1075    0.0000 C   0  0
 14 15  2  0
 15 10  1  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 11 12  1  0
  5  1  1  0
 12 13  2  0
  2  3  1  0
 13 14  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
  7 25  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00007>
8.39794000867204

$$$$

  SciTegic          2D

 21 22  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0
    5.7532    4.1743    0.0000 N   0  0
    5.7532    3.3493    0.0000 C   0  0
    5.7532    2.5243    0.0000 C   0  0
    6.4677    2.1118    0.0000 C   0  0
    6.4677    1.2868    0.0000 C   0  0
    5.7532    0.8743    0.0000 C   0  0
    5.0387    1.2868    0.0000 C   0  0
    4.3243    0.8743    0.0000 N   0  0
    4.3243    0.0493    0.0000 C   0  0
    4.9917   -0.4356    0.0000 N   0  0
    4.7368   -1.2203    0.0000 C   0  0
    3.9118   -1.2203    0.0000 C   0  0
    3.6568   -0.4356    0.0000 O   0  0
    3.4268   -1.8877    0.0000 C   0  0
    3.7624   -2.6414    0.0000 C   0  0
    3.2775   -3.3088    0.0000 C   0  0
    2.4570   -3.2226    0.0000 C   0  0
    2.1214   -2.4689    0.0000 C   0  0
    2.6064   -1.8015    0.0000 C   0  0
    5.0387    2.1118    0.0000 C   0  0
  2  3  3  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
  8 21  2  0
  4 21  1  0
M  END

><pIC50 value against TTDS00008>
6.03151705144606

><pIC50 value against TTDS00007>
5.11918640771921

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   -1.2673  -15.0488    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2685  -15.8757    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5540  -16.2882    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5558  -14.6362    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1590  -15.0452    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1593  -15.8757    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9493  -16.1321    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9488  -14.7884    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4386  -15.4638    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2324  -15.2069    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2332  -14.3724    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4400  -14.1139    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9011  -15.6914    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9003  -16.5159    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6842  -16.7715    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1695  -16.1049    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6855  -15.4374    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5538  -17.1127    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2678  -17.5251    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9819  -17.1131    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2676  -18.3496    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6958  -17.5255    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4076  -17.1147    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1194  -17.5236    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1234  -18.3485    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4094  -18.7627    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6914  -18.3521    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8388  -18.7581    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 20 22  1  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  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
 13 14  2  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.03621217265444

><pIC50 value against TTDS00007>
6.14874165128093

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.7833   -0.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0708   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458    1.5958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.7042    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  1  1  0     0  0
  6  4  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  3  2  0     0  0
 11  6  2  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 14  2  0     0  0
 16 17  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 16  1  0     0  0
 20  6  1  0     0  0
 21 15  1  0     0  0
 18 16  2  0     0  0
 11 15  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.56863623584101

><pIC50 value against TTDS00007>
5.56863623584101

$$$$

          11280715472D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    2.0292    1.6333    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1208   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    0.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8375   -0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4625   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3167    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0292   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5500   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3625   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7083   -0.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0292   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    2.8708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  5  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 16  2  0     0  0
 15  7  2  0     0  0
 16 15  1  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19  1  1  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 20  1  0     0  0
 24 14  1  0     0  0
 25 24  1  0     0  0
 26 19  1  0     0  0
 14  6  1  0     0  0
  8  5  2  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.09151498112135

><pIC50 value against TTDS00007>
6.03151705144606

$$$$

          11280715502D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -3.7824  -22.5988    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9553  -22.5988    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6991  -21.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3668  -21.3228    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0343  -21.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9123  -21.5596    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2431  -22.0442    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5724  -21.5614    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8256  -20.7741    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6528  -20.7731    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2142  -21.8169    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4682  -23.2694    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6418  -23.2680    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2345  -23.9830    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8307  -21.2628    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3681  -20.4956    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6152  -21.5240    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2272  -20.9707    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0576  -20.1604    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2662  -19.9062    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6575  -20.4570    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4226  -25.4123    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0072  -24.6970    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4163  -23.9855    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2462  -25.4071    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6491  -24.6914    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0098  -21.2255    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 11 15  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 14 26  2  0     0  0
  3  6  1  0     0  0
 25 22  2  0     0  0
  5  1  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
  6  7  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 18 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.14874165128093

><pIC50 value against TTDS00007>
5.89962945488244

$$$$

          05080814032D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
   -2.1761  -10.3445    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1773  -11.1718    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4626  -11.5846    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4644   -9.9318    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7491  -10.3409    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7488  -11.1718    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0415  -11.4284    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0411  -10.0840    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5310  -10.7598    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3252  -10.5027    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3261   -9.6678    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5325   -9.4091    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9944  -10.9874    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9936  -11.8123    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7778  -12.0681    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2634  -11.4012    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792  -10.7334    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4624  -12.4095    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1766  -12.8221    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1764  -13.6470    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8949  -12.4059    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9814  -11.5856    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7883  -11.4143    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2006  -12.1288    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6484  -12.7416    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1241  -10.6608    0.0000 C   0  0  0  0  0  0           0  0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
 21 22  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 21  2  0     0  0
 19 21  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.22184874961636

><pIC50 value against TTDS00007>
7.15490195998574

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.5361  -13.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5349  -14.6148    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2497  -15.0277    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9662  -14.6144    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9633  -13.7838    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2479  -13.3747    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6813  -15.0257    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6826  -15.8507    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6762  -13.3686    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4331  -13.7049    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9828  -13.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5676  -12.3767    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7613  -12.5514    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8036  -13.1728    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1420  -13.9252    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6566  -14.5933    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9943  -15.3452    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8160  -15.4289    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2987  -14.7546    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9583  -14.0054    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1198  -14.8348    0.0000 C   0  0  3  0  0  0           0  0  0
   12.9937  -15.5979    0.0000 F   0  0  0  0  0  0           0  0  0
   14.0688  -14.9833    0.0000 F   0  0  0  0  0  0           0  0  0
   13.2667  -14.0333    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3977  -16.2621    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3943  -17.0844    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1086  -17.4957    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8234  -17.0820    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8195  -16.2528    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1046  -15.8452    0.0000 C   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  2  0     0  0
 19 21  1  0     0  0
  2  3  2  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 21 23  1  0     0  0
  6  1  2  0     0  0
 21 24  1  0     0  0
 10 11  1  0     0  0
  8 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 13  9  2  0     0  0
 27 28  2  0     0  0
  1  2  1  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.2518119729938

><pIC50 value against TTDS00007>
6.11918640771921

$$$$

  SciTegic01161211233D

 38 41  0  0  0  0            999 V2000
    1.7582  -22.2274    0.0000 N   0  0
    2.0008  -21.4411    0.0000 C   0  0
    2.3154  -22.8323    0.0000 C   0  0
   -4.3743  -27.7570    0.0000 C   0  0
   -4.3756  -28.5797    0.0000 C   0  0
   -3.6554  -28.9947    0.0000 C   0  0
   -3.6575  -27.3421    0.0000 C   0  0
   -2.9456  -27.7532    0.0000 C   0  0
   -2.9453  -28.5798    0.0000 C   0  0
   -2.1621  -28.8320    0.0000 N   0  0
   -1.6797  -28.1750    0.0000 C   0  0
   -2.1625  -27.5005    0.0000 C   0  0
   -0.8551  -28.1747    0.0000 O   0  0
   -1.9079  -26.7100    0.0000 C   0  0
   -2.4630  -26.0989    0.0000 C   0  0
   -2.2078  -25.3135    0.0000 C   0  0
   -2.7620  -24.7071    0.0000 C   0  0
   -3.5683  -24.8817    0.0000 C   0  0
   -3.8217  -25.6640    0.0000 C   0  0
   -3.2656  -26.2757    0.0000 C   0  0
   -1.1025  -26.5397    0.0000 N   0  0
   -0.8479  -25.7492    0.0000 C   0  0
   -0.0524  -25.5765    0.0000 C   0  0
    0.2023  -24.7870    0.0000 C   0  0
   -0.3487  -24.1793    0.0000 C   0  0
   -1.1534  -24.3579    0.0000 C   0  0
   -1.4040  -25.1427    0.0000 C   0  0
   -5.0952  -29.0036    0.0000 C   0  0
   -5.8196  -28.5893    0.0000 O   0  0
   -5.0947  -29.8282    0.0000 O   0  0
   -6.5318  -29.0084    0.0000 C   0  0
   -0.0991  -23.3872    0.0000 N   0  0
    0.7096  -23.2027    0.0000 C   0  0
   -0.6625  -22.7796    0.0000 S   0  0
    0.9566  -22.4105    0.0000 C   0  0
   -1.2525  -22.1896    0.0000 C   0  0
   -0.0757  -22.1851    0.0000 O   0  0
   -1.2445  -23.3789    0.0000 O   0  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 20 15  1  0
  6  9  2  0
 14 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
 12  8  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 11 13  2  0
 26 27  2  0
 27 22  1  0
  8  7  2  0
  5 28  1  0
 12 14  2  0
 28 29  1  0
  7  4  1  0
 28 30  2  0
 14 15  1  0
 29 31  1  0
  8  9  1  0
 25 32  1  0
 15 16  2  0
 32 33  1  0
 32 34  1  0
 16 17  1  0
 33 35  1  0
 35  1  1  0
  4  5  2  0
 34 36  1  0
 17 18  2  0
 34 37  2  0
  1  3  1  0
 34 38  2  0
M  END

><pIC50 value against TTDS00008>
7.63827216398241

><pIC50 value against TTDS00007>
7.16115090926274

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.2361  -21.3166    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2349  -22.1440    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9497  -22.5569    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6662  -22.1435    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6633  -21.3130    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9479  -20.9039    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3813  -22.5549    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3826  -23.3799    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3762  -20.8978    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1331  -21.2340    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6828  -20.6188    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2676  -19.9059    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4613  -20.0806    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5036  -20.7020    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6688  -23.7935    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9567  -23.3783    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2434  -23.7912    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2442  -24.6171    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9644  -25.0283    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6748  -24.6130    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8420  -21.4544    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3566  -22.1225    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6943  -22.8744    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5160  -22.9580    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9987  -22.2838    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6583  -21.5346    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8198  -22.3640    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1609  -23.1152    0.0000 C   0  0  3  0  0  0           0  0  0
   13.4417  -23.5208    0.0000 F   0  0  0  0  0  0           0  0  0
   14.8708  -22.6958    0.0000 F   0  0  0  0  0  0           0  0  0
   14.5667  -23.8250    0.0000 F   0  0  0  0  0  0           0  0  0
  8 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 14 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  6  1  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 28 30  1  0     0  0
  4  7  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.16115090926274

><pIC50 value against TTDS00007>
6.58502665202918

$$$$

          11280715502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    7.3853   -7.3647    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2124   -7.3647    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4686   -6.5784    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8010   -6.0887    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1335   -6.5784    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2553   -6.3255    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9246   -6.8101    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5952   -6.3273    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3419   -5.5401    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5149   -5.5391    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3816   -6.5827    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6995   -8.0351    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5258   -8.0338    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9331   -8.7486    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9980   -6.0288    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7997   -5.2616    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7825   -6.2899    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3946   -5.7367    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2248   -4.9265    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4335   -4.6722    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8249   -5.2230    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7450  -10.1778    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1603   -9.4627    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7513   -8.7512    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9214  -10.1727    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5186   -9.4571    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8363   -4.3757    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1770   -5.9914    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3478   -6.7964    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6650   -3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 11 15  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 14 26  2  0     0  0
  3  6  1  0     0  0
 25 22  2  0     0  0
  5  1  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
  6  7  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 19 27  1  0     0  0
 12 13  1  0     0  0
 18 28  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.2839966563652

><pIC50 value against TTDS00007>
6.22914798835786

$$$$

  SciTegic01181116592D

 24 26  0  0  0  0            999 V2000
    2.3361    0.4667    0.0000 C   0  0
    2.3349   -0.3607    0.0000 C   0  0
    3.0497   -0.7735    0.0000 C   0  0
    3.7662   -0.3602    0.0000 C   0  0
    3.7633    0.4703    0.0000 C   0  0
    3.0479    0.8795    0.0000 C   0  0
    1.6215    0.8791    0.0000 N   0  0
    0.9344    0.4224    0.0000 C   0  0
    0.1657    0.7126    0.0000 O   0  0
   -0.3466    0.0659    0.0000 C   0  0
    0.1101   -0.6212    0.0000 C   0  0
    0.9046   -0.3990    0.0000 N   0  0
    4.4813   -0.7716    0.0000 S   0  0
    5.1951   -0.3579    0.0000 N   0  0
    4.0625   -1.4833    0.0000 O   0  0
    4.6917   -1.5667    0.0000 O   0  0
   -1.1665    0.1002    0.0000 C   0  0
   -1.5482    0.8329    0.0000 C   0  0
   -2.3717    0.8675    0.0000 C   0  0
   -2.8145    0.1704    0.0000 C   0  0
   -2.4278   -0.5632    0.0000 C   0  0
   -1.6055   -0.5943    0.0000 C   0  0
   -2.8672   -1.2614    0.0000 O   0  0
   -3.6388    0.2036    0.0000 O   0  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
  4 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 13 16  2  0
  7  8  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
 22 17  1  0
 10 17  1  0
  9 10  1  0
 21 23  1  0
 10 11  2  0
 20 24  1  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00007>
7.13076828026902

$$$$

          11280715532D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
   13.1937  -19.3919    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1924  -20.2195    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9054  -20.6324    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9035  -18.9791    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6216  -19.3879    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6222  -20.2149    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4089  -20.4700    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4079  -19.1319    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8888  -19.7993    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6724  -19.5483    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6755  -18.7255    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8942  -18.4683    0.0000 N   0  0  0  0  0  0           0  0  0
   17.3379  -20.0358    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3321  -20.8569    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1158  -21.1151    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6034  -20.4495    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1210  -19.7803    0.0000 S   0  0  0  0  0  0           0  0  0
   19.4284  -20.4527    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4774  -20.6310    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7660  -20.2104    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7650  -19.3926    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0494  -18.9728    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3376  -19.3819    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3337  -20.2068    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0478  -20.6211    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6245  -18.9669    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8380  -21.1688    0.0000 N   0  0  3  0  0  0           0  0  0
   20.6630  -21.1721    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0728  -21.8881    0.0000 N   0  0  0  0  0  0           0  0  0
   21.0784  -20.4592    0.0000 O   0  0  0  0  0  0           0  0  0
   21.8978  -21.8914    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3059  -22.6080    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1301  -22.6115    0.0000 C   0  0  0  0  0  0           0  0  0
   23.5462  -21.8982    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1321  -21.1797    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3093  -21.1797    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4228  -21.8817    0.0000 C   0  0  0  0  0  0           0  0  0
   23.5395  -23.3279    0.0000 O   0  0  0  0  0  0           0  0  0
   23.1238  -24.0404    0.0000 C   0  0  3  0  0  0           0  0  0
   22.7057  -24.7498    0.0000 F   0  0  0  0  0  0           0  0  0
   23.8355  -24.4578    0.0000 F   0  0  0  0  0  0           0  0  0
   22.4113  -23.6245    0.0000 F   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  2  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  1  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 27 37  1  0     0  0
 17 13  1  0     0  0
 33 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 16 18  1  0     0  0
 39 40  1  0     0  0
  1  2  1  0     0  0
 39 41  1  0     0  0
  2 19  1  0     0  0
 39 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.56863623584101

><pIC50 value against TTDS00007>
7.72124639904717

$$$$

          02180811102D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -4.1303    0.0583    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.8734    0.8426    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5429    1.3296    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6461   -0.6099    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9826   -1.3634    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4982   -2.0315    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0882    1.0966    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4758    0.5435    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9156    1.9035    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1304    2.1575    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5196    1.6031    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7350    1.8564    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5617    2.6641    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1792    3.2181    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9613    2.9618    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8394   -2.7821    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3559   -3.4499    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5342   -3.3649    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1984   -2.6065    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6839   -1.9419    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9555    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2078    0.8416    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2232    2.9191    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0170    3.1383    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0143    3.7095    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4622    2.1293    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 12 13  2  0     0  0
  5  6  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  2  7  1  0     0  0
  6 16  2  0     0  0
  3 22  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
 21  1  1  0     0  0
 18 19  1  0     0  0
  7  9  1  0     0  0
 19 20  2  0     0  0
 20  6  1  0     0  0
  1  4  1  0     0  0
  9 10  1  0     0  0
 21 22  2  0     0  0
 13 23  1  0     0  0
 10 11  2  0     0  0
 23 24  1  0     0  0
  4  5  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.0268721464003

><pIC50 value against TTDS00007>
5.41341269532825

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.5292   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167   -4.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1042   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -7.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -0.0917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1000   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.9167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2417   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -4.6375    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  7  1  0     0  0
 11 14  1  0     0  0
 12  4  1  0     0  0
 13 22  1  0     0  0
 14 16  2  0     0  0
 15  8  1  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19  5  1  0     0  0
 20  6  1  0     0  0
 21 23  1  0     0  0
 22 24  2  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
  4  3  1  0     0  0
 26 20  2  0     0  0
 11  8  2  0     0  0
 13 21  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDS00007>
7.15490195998574

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -7.6919  -33.0491    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6906  -33.8775    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9821  -34.2908    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9801  -32.6360    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2566  -33.0451    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2556  -33.8733    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5389  -34.2847    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.8229  -33.8690    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8280  -33.0377    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5452  -32.6301    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.4077  -32.6369    0.0000 O   0  0  0  0  0  0           0  0  0
   -8.4062  -34.2894    0.0000 O   0  0  0  0  0  0           0  0  0
   -9.1230  -33.8754    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.1242  -33.0503    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5498  -31.8043    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8370  -31.3874    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1241  -31.7999    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1385  -30.1483    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8478  -30.5669    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4160  -30.5570    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4156  -31.3820    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7021  -31.7924    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9885  -31.3790    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9929  -30.5508    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7070  -30.1442    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7109  -29.3184    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9978  -28.9020    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4280  -28.9089    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0019  -28.0762    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2888  -27.6599    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2927  -26.8341    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5796  -26.4178    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 21  1  0     0  0
  5  4  2  0     0  0
 20 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 16  1  0     0  0
  4  1  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 26 28  2  0     0  0
  3  6  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 10 15  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDS00007>
7.13667713987954

$$$$

  Mrv0541 04051115152D          

 30 34  0  0  0  0            999 V2000
    4.2322   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -1.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -1.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    1.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.1692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -0.4242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446    1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    2.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    3.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    3.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00007>
7.95860731484177

$$$$

          11280715462D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -0.5083   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6500   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9375   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5083   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6583   -4.0792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2250   -4.9042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6500    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9250   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0958   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2250   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167    2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3708   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
 12 15  1  0     0  0
 13 30  1  0     0  0
 14 25  1  0     0  0
 15  7  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23  9  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 20  1  0     0  0
 29 19  1  0     0  0
 30 31  1  0     0  0
 31 33  1  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
 34 22  1  0     0  0
 35 28  1  0     0  0
 36 29  1  0     0  0
 37 34  1  0     0  0
  7  4  1  0     0  0
 20 18  2  0     0  0
 12  9  2  0     0  0
 14 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.20760831050175

><pIC50 value against TTDS00007>
6.03151705144606

$$$$

          11280715322D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.7625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0500   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0500   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1875   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -5.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3292   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9000   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -1.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6125   -6.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6167   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3292   -1.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1792   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -4.8042    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 14  2  0     0  0
  9  4  1  0     0  0
 10 27  1  0     0  0
 11  5  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  3  1  0     0  0
 16 13  2  0     0  0
 17 15  2  0     0  0
 18 19  2  0     0  0
 19 10  1  0     0  0
 20  9  2  0     0  0
 21 24  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 11  1  0     0  0
 26 21  1  0     0  0
 27 28  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 12  7  1  0     0  0
  6 17  1  0     0  0
 21 16  1  0     0  0
 18  8  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00007>
7

$$$$

          05080814032D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   -2.1751    1.4242    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1763    0.5973    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4619    0.1847    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4637    1.8367    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7488    1.4279    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7485    0.5972    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0415    0.3408    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0411    1.6847    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5308    1.0091    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3246    1.2662    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3255    2.1006    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5323    2.3591    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9934    0.7815    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9926   -0.0430    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7765   -0.2985    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2619    0.3680    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7779    1.0355    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4617   -0.6398    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1756   -1.0523    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1754   -1.8768    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8898   -0.6402    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6038   -1.0527    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3179   -0.6406    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 19 21  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.18708664335714

><pIC50 value against TTDS00007>
6.34678748622466

$$$$

  CDK    9/16/09,10:1

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.3851  -14.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325  -13.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568  -13.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788  -12.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711  -11.9778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048  -12.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8752  -11.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444  -12.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814  -12.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066  -12.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463  -10.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497   -9.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -9.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981  -10.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6963  -11.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9323  -12.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574  -11.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524  -10.6409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223  -10.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010  -11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9239  -10.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -9.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388   -9.0845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128   -9.3993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527  -10.2110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161  -14.1915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563  -14.6784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
  4  6  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 16  2  0  0  0  0 
  5  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3 26  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 14 21  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 22 24  1  0  0  0  0 
  7 11  2  0  0  0  0 
 22 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.48148606012211

><pIC50 value against TTDS00007>
6.58502665202918

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    6.5667   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -5.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2792   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9917   -5.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8542   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.3125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1417   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -4.2125    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  1  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10 22  1  0     0  0
 11  7  1  0     0  0
 12 18  2  0     0  0
 13  9  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20 25  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 13  2  0     0  0
 24 13  1  0     0  0
 25 14  2  0     0  0
  6  3  2  0     0  0
 12 19  1  0     0  0
 20  8  2  0     0  0
 10 21  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDS00007>
6.61978875828839

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    7.3279   -7.5025    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1550   -7.5025    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4112   -6.7161    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7435   -6.2264    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0760   -6.7161    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1980   -6.4633    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8672   -6.9479    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5379   -6.4651    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2847   -5.6778    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4575   -5.6768    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3245   -6.7204    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6421   -8.1730    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4685   -8.1717    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8758   -8.8865    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9410   -6.1665    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7422   -5.3993    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7255   -6.4277    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3375   -5.8744    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1678   -5.0641    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3765   -4.8098    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7678   -5.3607    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6877  -10.3158    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1031   -9.6007    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6940   -8.8891    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8640  -10.3107    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4612   -9.5951    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7793   -4.5132    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5620   -4.7674    0.0000 C   0  0  3  0  0  0           0  0  0
   14.3441   -5.5572    0.0000 F   0  0  0  0  0  0           0  0  0
   14.7721   -3.9653    0.0000 F   0  0  0  0  0  0           0  0  0
   15.3541   -4.9753    0.0000 F   0  0  0  0  0  0           0  0  0
 11 15  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 14 26  2  0     0  0
  3  6  1  0     0  0
 25 22  2  0     0  0
  5  1  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
  6  7  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 19 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 28 30  1  0     0  0
  2  3  2  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.18045606445813

><pIC50 value against TTDS00007>
6.79588001734407

$$$$

          11280715472D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 17  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 10  1  0     0  0
 16 14  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19  8  1  0     0  0
 20 13  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23  4  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 15  1  0     0  0
 27 18  1  0     0  0
 28 22  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 29  1  0     0  0
 34 30  1  0     0  0
 35 30  1  0     0  0
  2  3  1  0     0  0
 15 12  2  0     0  0
 11 20  1  0     0  0
 18  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.67778070526608

><pIC50 value against TTDS00007>
8.67778070526608

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -3.4389  -23.0291    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4401  -23.8565    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7253  -24.2694    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0088  -23.8560    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0117  -23.0255    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7271  -22.6164    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2937  -24.2674    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2924  -25.0924    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2988  -22.6103    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5419  -22.9465    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0078  -22.3313    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4074  -21.6184    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2137  -21.7931    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8286  -22.4145    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0062  -25.5060    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7183  -25.0908    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4316  -25.5037    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4308  -26.3296    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7106  -26.7408    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0002  -26.3255    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1670  -23.1669    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6816  -23.8350    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0193  -24.5869    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8410  -24.6705    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3237  -23.9963    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9833  -23.2471    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1804  -25.4225    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6989  -26.0924    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9792  -25.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4083  -26.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1083  -26.6750    0.0000 Cl  0  0  0  0  0  0           0  0  0
  8 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 14 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  6  1  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 28 30  1  0     0  0
  4  7  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.50863830616573

><pIC50 value against TTDS00007>
6.13667713987954

$$$$

          11280715502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    9.2569  -18.4291    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2557  -19.2565    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9706  -19.6694    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6870  -19.2560    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6841  -18.4255    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9688  -18.0164    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3971  -18.0103    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1131  -18.4201    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3939  -17.1853    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1069  -16.7701    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8181  -17.1835    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5305  -16.7690    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5279  -15.9431    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8068  -15.5335    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0973  -15.9504    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4021  -19.6674    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4034  -20.4924    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6883  -20.9044    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1211  -21.7228    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1166  -20.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2311  -22.9476    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4049  -22.1409    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6902  -21.7270    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0766  -22.2800    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4140  -23.0337    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2402  -15.5270    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9568  -15.9358    0.0000 C   0  0  3  0  0  0           0  0  0
   15.6667  -16.3458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   15.3675  -15.2203    0.0000 F   0  0  0  0  0  0           0  0  0
   14.5506  -16.6539    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 23  2  0     0  0
  7  9  1  0     0  0
 22 19  1  0     0  0
  4  5  2  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 12  2  0     0  0
 21 22  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 21  1  0     0  0
  6  1  2  0     0  0
 13 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 27 29  1  0     0  0
  5  7  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.02227639471115

><pIC50 value against TTDS00007>
5.93554201077308

$$$$

  SciTegic11081110012D

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

><pIC50 value against TTDS00008>
8.63827216398241

><pIC50 value against TTDS00007>
8.2839966563652

$$$$

  SciTegic01161211243D

 30 34  0  0  0  0            999 V2000
   -4.5045   -6.3185    0.0000 C   0  0
   -4.5056   -7.1472    0.0000 C   0  0
   -3.7897   -7.5607    0.0000 C   0  0
   -3.7915   -5.9050    0.0000 C   0  0
   -3.0749   -6.3149    0.0000 C   0  0
   -3.0742   -7.1430    0.0000 C   0  0
   -2.3578   -7.5547    0.0000 N   0  0
   -2.3634   -5.9000    0.0000 C   0  0
   -2.3560   -8.3810    0.0000 C   0  0
   -1.6395   -8.7926    0.0000 C   0  0
   -1.6070   -6.2293    0.0000 C   0  0
   -1.0584   -5.6149    0.0000 N   0  0
   -1.4733   -4.9033    0.0000 N   0  0
   -2.2782   -5.0781    0.0000 N   0  0
   -0.2360   -5.6502    0.0000 C   0  0
    0.1458   -6.3843    0.0000 C   0  0
    0.9706   -6.4195    0.0000 C   0  0
    1.4146   -5.7216    0.0000 C   0  0
    1.0278   -4.9865    0.0000 C   0  0
    0.2041   -4.9548    0.0000 C   0  0
   -0.2098   -9.6135    0.0000 N   0  0
   -0.2142   -8.7828    0.0000 C   0  0
   -0.9304   -8.3750    0.0000 C   0  0
    1.4684   -4.2875    0.0000 Cl  0  0
   -0.9256  -10.0281    0.0000 C   0  0
   -1.6379   -9.6167    0.0000 C   0  0
   -2.3484  -10.0278    0.0000 C   0  0
   -2.3476  -10.8503    0.0000 C   0  0
   -1.6305  -11.2598    0.0000 C   0  0
   -0.9231  -10.8464    0.0000 C   0  0
  6  7  1  0
  1  2  2  0
 15 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
 10 26  2  0
  9 10  1  0
 25 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
 23 10  1  0
  2  3  1  0
 19 24  1  0
  5  6  1  0
  3  6  2  0
 25 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 13 14  2  0
 28 29  1  0
 14  8  1  0
 29 30  2  0
 30 25  1  0
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDS00007>
6.76955107862173

$$$$

  SciTegic          2D

 27 29  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0
    2.1434    2.8875    0.0000 C   0  0
    2.1434    2.0625    0.0000 S   0  0
    1.3184    2.0625    0.0000 O   0  0
    2.9684    2.0625    0.0000 O   0  0
    2.1434    1.2375    0.0000 C   0  0
    2.8579    0.8250    0.0000 C   0  0
    2.8579    0.0000    0.0000 C   0  0
    2.1434   -0.4125    0.0000 C   0  0
    2.1434   -1.2375    0.0000 O   0  0
    2.8579   -1.6500    0.0000 C   0  0
    1.4289    0.0000    0.0000 C   0  0
    0.7145   -0.4125    0.0000 N   0  0
    0.7145   -1.2375    0.0000 C   0  0
    1.3819   -1.7224    0.0000 N   0  0
    1.1270   -2.5070    0.0000 C   0  0
    0.3020   -2.5070    0.0000 C   0  0
    0.0470   -1.7224    0.0000 O   0  0
   -0.1830   -3.1745    0.0000 C   0  0
    0.1526   -3.9282    0.0000 C   0  0
   -0.3323   -4.5956    0.0000 C   0  0
   -1.1528   -4.5094    0.0000 C   0  0
   -1.4884   -3.7557    0.0000 C   0  0
   -2.3088   -3.6695    0.0000 O   0  0
   -2.7938   -4.3369    0.0000 C   0  0
   -1.0034   -3.0882    0.0000 C   0  0
    1.4289    0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 14 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  2  0
 19 26  1  0
 12 27  2  0
  6 27  1  0
M  END

><pIC50 value against TTDS00008>
6.44369749923271

><pIC50 value against TTDS00007>
5.78251605578609

$$$$

          11280715462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.9833    0.0458    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2583   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -2.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3958   -0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667   -1.2125    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
    0.4542    0.8750    0.0000 O   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
    2.6042   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.8583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8792   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583    1.7083    0.0000 Cl  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  4  1  0     0  0
  6  1  1  0     0  0
  7 11  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11 14  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14 18  2  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  5  1  0     0  0
 18 10  1  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 20 19  1  0     0  0
 13 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDS00007>
5

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.8500   -0.0167    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1375   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2625   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2875   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5625    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -0.0042    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0000    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0000    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208    1.6333    0.0000 Cl  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  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
 10 13  2  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13 12  1  0     0  0
 14  4  2  0     0  0
 15  4  1  0     0  0
 16  8  1  0     0  0
 17 19  1  0     0  0
 18 10  1  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 20 17  2  0     0  0
  8 10  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.22914798835786

><pIC50 value against TTDS00007>
5.22914798835786

$$$$

          11280715222D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    2.6792    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    1.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9667    0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625    2.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2500    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.2125    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.7708    3.0333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6375   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2083    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0500    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375    3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4833    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2083    3.0333    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  1  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12 14  1  0     0  0
 13 24  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 15  2  0     0  0
 17 28  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20 22  2  0     0  0
 21 18  2  0     0  0
 22 19  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
  7  6  2  0     0  0
  8  5  2  0     0  0
 12 16  1  0     0  0
 21 20  1  0     0  0
 29 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00007>
7.65757731917779

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    8.8861  -18.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8849  -19.3732    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5997  -19.7860    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5979  -18.1330    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3133  -18.5422    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3141  -19.3690    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0294  -19.7800    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7444  -19.3652    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7396  -18.5352    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0237  -18.1280    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0194  -17.3030    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4491  -18.1176    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1611  -17.7008    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7316  -16.8867    0.0000 C   0  0  2  0  0  0           0  0  0
   12.5539  -16.8832    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1376  -16.1709    0.0000 C   0  0  1  0  0  0           0  0  0
   12.1323  -15.3460    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8493  -14.9277    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8444  -14.1035    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1267  -13.6948    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4126  -14.1164    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4211  -14.9392    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1701  -19.7851    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4560  -19.3720    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7412  -19.7840    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0270  -19.3709    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3122  -19.7828    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6039  -19.3659    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8912  -19.7743    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8863  -20.5997    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6003  -21.0149    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3192  -20.6049    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1715  -18.1335    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4571  -18.5461    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  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
 14 16  1  0     0  0
  1 33  1  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.3767507096021

><pIC50 value against TTDS00007>
6.45593195564972

$$$$

          11280715332D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    6.3792   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0917   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -3.5667    0.0000 C   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
    8.5167   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -5.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9500   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9500   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9542   -1.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.9542   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -6.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -5.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -6.0667    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  2  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
  9 10  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  7  1  0     0  0
 13 15  2  0     0  0
 14  6  1  0     0  0
 15  5  1  0     0  0
 16 14  2  0     0  0
 17  4  2  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21 14  1  0     0  0
 22 16  1  0     0  0
 23 25  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 23  1  0     0  0
 17 13  1  0     0  0
 16  8  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00007>
7.30102999566398

$$$$

  CDK    9/16/09,10:1

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.7663   -7.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -7.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -7.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553   -6.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -5.6393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0808   -6.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217   -6.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962   -6.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -5.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -4.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -5.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -5.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702   -4.2988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596   -4.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765   -4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575   -2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8745   -2.0369    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399   -2.3508    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -3.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -7.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331   -8.3387    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
  4  6  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 16  2  0  0  0  0 
  5  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3 25  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 13 21  1  0  0  0  0 
 25 26  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.67778070526608

><pIC50 value against TTDS00007>
6.60205999132796

$$$$

          11280715462D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    2.0000    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792   -0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0000    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.9125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8583    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5625   -4.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7167    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    2.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9917   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5833   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292    3.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    3.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 17  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  9  2  0     0  0
 18  5  2  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 13  1  0     0  0
 23 30  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 38  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 22  1  0     0  0
 35 24  1  0     0  0
 36 26  1  0     0  0
 37 25  1  0     0  0
 38 40  1  0     0  0
 39 35  1  0     0  0
 40 39  1  0     0  0
  9  7  1  0     0  0
 19 20  1  0     0  0
 11 12  2  0     0  0
 31 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDS00007>
7.04095860767891

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.2667  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -14.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -15.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -15.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -16.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -14.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -16.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792  -19.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8042  -13.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125  -16.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -13.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7125  -16.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292  -14.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500  -13.4125    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.6667  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125  -17.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -19.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -15.5417    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 22  2  0     0  0
 18 25  1  0     0  0
 19 26  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24 17  1  0     0  0
 25 27  1  0     0  0
 26 27  1  0     0  0
 27 30  1  0     0  0
 28 21  1  0     0  0
 29 13  1  0     0  0
 30 28  1  0     0  0
 31 23  1  0     0  0
 10  7  1  0     0  0
 15  6  1  0     0  0
 14 17  1  0     0  0
 18 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

          11280715502D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.4408  -22.3184    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2675  -22.3184    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5236  -21.5324    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8562  -21.0429    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1890  -21.5324    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3101  -21.2797    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9791  -21.7640    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6494  -21.2814    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3962  -20.4945    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5695  -20.4935    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4355  -21.5367    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7544  -22.9886    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5804  -22.9873    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9876  -23.7018    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0518  -20.9830    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8550  -20.2162    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8360  -21.2441    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4478  -20.6911    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2780  -19.8811    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4871  -19.6270    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8787  -20.1776    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7992  -25.1304    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2143  -24.4156    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8054  -23.7044    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9759  -25.1254    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5732  -24.4100    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2300  -20.9456    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4006  -21.7504    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 11 15  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 14 26  2  0     0  0
  3  6  1  0     0  0
 25 22  2  0     0  0
  5  1  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
  6  7  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 18 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.19382002601611

><pIC50 value against TTDS00007>
6.17392519729917

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.0238   -2.0406    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0238   -2.8676    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7379   -3.2790    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4519   -2.8676    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4519   -2.0406    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7379   -1.6291    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1660   -3.2790    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1660   -4.1061    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1660   -1.6291    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9227   -1.9617    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4743   -1.3469    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0587   -0.6328    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2548   -0.8047    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2946   -1.4356    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8801   -4.5176    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8801   -5.3447    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5982   -5.7561    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3123   -5.3447    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3123   -4.5176    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5982   -4.1061    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6313   -2.1881    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1436   -2.8560    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4804   -3.6127    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3006   -3.6973    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7883   -3.0294    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4515   -2.2769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6127   -3.0418    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6320   -3.9016    0.0000 F   0  0  0  0  0  0           0  0  0
    8.6292   -2.2169    0.0000 F   0  0  0  0  0  0           0  0  0
    9.5001   -3.0270    0.0000 F   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 14 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  6  1  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.19382002601611

><pIC50 value against TTDS00007>
6.65757731917779

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   -4.3098    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3109    0.4352    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5961    0.0223    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8797    0.4356    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8825    1.2662    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5979    1.6753    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1645    0.0243    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1633   -0.8007    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1696    1.6814    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4127    1.3451    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8630    1.9603    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2782    2.6733    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0845    2.4986    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0422    1.8772    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2962    1.1248    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1893    0.4567    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1485   -0.2952    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1125    1.0446    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4529    0.2954    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9695   -0.3765    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3098   -1.1290    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1333   -1.2107    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6153   -0.5339    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2723    0.2159    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8771   -1.2143    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5891   -0.7991    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3024   -1.2121    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3016   -2.0380    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5814   -2.4492    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8711   -2.0339    0.0000 C   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 20  1  0     0  0
 19 18  1  0     0  0
 18 15  2  0     0  0
  5  9  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
  4  5  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  6  1  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 10 11  1  0     0  0
  8 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
 13  9  2  0     0  0
 27 28  2  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.42021640338319

><pIC50 value against TTDS00007>
6.35654732351381

$$$$

          11280715452D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -0.6833   -0.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0375   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7500   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3958    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8250    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8250    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458    1.6333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6125   -1.6667    0.0000 Cl  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  1  2  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13 15  1  0     0  0
 14 17  2  0     0  0
 15 10  2  0     0  0
 16 11  2  0     0  0
 17 12  1  0     0  0
 18  9  1  0     0  0
 19 13  1  0     0  0
 20 14  1  0     0  0
 18 13  2  0     0  0
 16 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.20065945054642

><pIC50 value against TTDS00007>
5.20065945054642

$$$$

          05080814032D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   13.2974  -19.3616    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1224  -19.3616    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3774  -18.5769    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7099  -18.0919    0.0000 N   0  0  3  0  0  0           0  0  0
   13.0425  -18.5769    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5258  -20.0721    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3508  -20.0780    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7098  -17.2668    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0850  -18.1562    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8048  -18.5593    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0744  -17.3311    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7583  -20.7955    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7835  -16.9093    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5021  -17.3169    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2107  -16.8959    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2005  -16.0699    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4757  -15.6670    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7699  -16.0903    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3398  -21.5040    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7465  -22.2209    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5725  -22.2273    0.0000 N   0  0  0  0  0  0           0  0  0
   16.9899  -21.5107    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5809  -20.7966    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9091  -15.6473    0.0000 Cl  0  0  0  0  0  0           0  0  0
  7 12  1  0     0  0
  2  6  1  0     0  0
 11 13  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00007>
5.33913452199613

$$$$

          11280715332D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    7.6292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -3.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9167   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -5.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7667   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750   -5.6917    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0625   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -6.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4875   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3375   -1.5167    0.0000 F   0  0  0  0  0  0           0  0  0
   10.4875   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2042   -1.5167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8917   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -6.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -5.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -4.4250    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  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 24  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 28  1  0     0  0
 18 20  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23 18  1  0     0  0
 24 30  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 32  1  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 22  1  0     0  0
 32 31  1  0     0  0
 33 21  1  0     0  0
 10  7  1  0     0  0
  6 15  1  0     0  0
 18 13  1  0     0  0
 17 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.22184874961636

><pIC50 value against TTDS00007>
6.30102999566398

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    8.1361  -16.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1349  -17.5107    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8497  -17.9235    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8479  -16.2705    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5633  -16.6797    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5636  -17.5107    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3540  -17.7673    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3536  -16.4227    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8436  -17.0986    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6379  -16.8415    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6388  -16.0065    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8451  -15.7478    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3071  -17.3263    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3063  -18.1513    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0906  -18.4071    0.0000 S   0  0  0  0  0  0           0  0  0
   13.5763  -17.7401    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0920  -17.0722    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8499  -18.7485    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1356  -19.1612    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4210  -18.7489    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1358  -19.9862    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4013  -17.7409    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2250  -17.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0500  -17.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4625  -18.4520    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2875  -18.4520    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6971  -19.1671    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5214  -19.1674    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9347  -18.4524    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5178  -17.7356    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6949  -17.7387    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7066  -19.1616    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9921  -18.7493    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 16 22  1  0     0  0
 22 23  3  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 12  8  2  0     0  0
 26 27  2  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  7  9  1  0     0  0
 20 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.27572413039921

><pIC50 value against TTDS00007>
6.14874165128093

$$$$

  SciTegic01161211253D

 26 29  0  0  0  0            999 V2000
   14.3152    0.2334    0.0000 N   0  0
   14.3141   -0.5940    0.0000 C   0  0
   15.0289   -1.0069    0.0000 N   0  0
   15.0271    0.6461    0.0000 C   0  0
   15.7425    0.2370    0.0000 C   0  0
   15.7427   -0.5894    0.0000 C   0  0
   16.5288   -0.8446    0.0000 N   0  0
   17.0145   -0.1758    0.0000 C   0  0
   16.5284    0.4926    0.0000 N   0  0
   15.0246    1.4711    0.0000 N   0  0
   14.3089    1.8815    0.0000 C   0  0
   14.3098    2.7058    0.0000 C   0  0
   13.5950    3.1160    0.0000 C   0  0
   12.8807    2.7014    0.0000 C   0  0
   12.8859    1.8721    0.0000 C   0  0
   13.6013    1.4655    0.0000 C   0  0
   13.6006   -1.0076    0.0000 N   0  0
   12.8866   -0.5923    0.0000 C   0  0
   12.1739   -1.0007    0.0000 C   0  0
   12.1690   -1.8261    0.0000 O   0  0
   12.8830   -2.2413    0.0000 C   0  0
   13.6019   -1.8313    0.0000 C   0  0
   12.1645    3.1108    0.0000 S   0  0
   11.4518    2.6952    0.0000 N   0  0
   11.5750    3.7000    0.0000 O   0  0
   12.5708    3.8292    0.0000 O   0  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
 17 18  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 17  1  0
  5  6  1  0
 14 23  1  0
 10 11  1  0
 23 24  1  0
 23 25  2  0
 11 12  2  0
 23 26  2  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDS00007>
5

$$$$

  SciTegic01161211252D

 35 41  0  0  0  0            999 V2000
    0.6634  -14.1173    0.0000 C   0  0
    0.2418  -14.8215    0.0000 C   0  0
    0.6367  -15.5411    0.0000 C   0  0
    1.4616  -15.5566    0.0000 C   0  0
   -0.9902  -14.1096    0.0000 C   0  0
   -0.5827  -14.8294    0.0000 C   0  0
   -5.3458  -13.1375    0.0000 C   0  0
   -5.3458  -13.9625    0.0000 C   0  0
   -4.6338  -14.3708    0.0000 O   0  0
   -3.9218  -13.9625    0.0000 C   0  0
   -3.9218  -13.1375    0.0000 C   0  0
   -4.6338  -12.7208    0.0000 C   0  0
   -3.2079  -14.3760    0.0000 C   0  0
   -3.2123  -15.2011    0.0000 C   0  0
   -2.4993  -15.6145    0.0000 C   0  0
   -2.4983  -13.9640    0.0000 C   0  0
   -1.7847  -14.3737    0.0000 C   0  0
   -1.7799  -15.2075    0.0000 C   0  0
   -0.9851  -15.4602    0.0000 N   0  0
    2.0433  -13.5253    0.0000 C   0  0
    1.4846  -14.1333    0.0000 C   0  0
    1.8915  -14.8525    0.0000 C   0  0
    2.7012  -14.6863    0.0000 N   0  0
    2.7919  -13.8649    0.0000 N   0  0
    3.5089  -13.4568    0.0000 C   0  0
   -0.5714  -13.3982    0.0000 C   0  0
    0.2539  -13.4086    0.0000 C   0  0
    0.5189  -12.6268    0.0000 C   0  0
   -0.1428  -12.1332    0.0000 N   0  0
   -0.8165  -12.6100    0.0000 C   0  0
    1.3067  -12.3818    0.0000 O   0  0
   -0.5768  -16.1771    0.0000 C   0  0
   -0.9935  -16.8891    0.0000 C   0  0
   -1.8185  -16.8843    0.0000 C   0  0
   -0.5852  -17.6060    0.0000 C   0  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 15 18  2  0
 33 35  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00007>
7.79588001734407

$$$$

  SciTegic01161211243D

 30 33  0  0  0  0            999 V2000
    3.1807  -14.1007    0.0000 C   0  0
    3.1796  -14.9288    0.0000 C   0  0
    3.8951  -15.3421    0.0000 C   0  0
    3.8933  -13.6875    0.0000 C   0  0
    4.6093  -14.0970    0.0000 C   0  0
    4.6100  -14.9247    0.0000 C   0  0
    5.3260  -15.3360    0.0000 N   0  0
    5.3204  -13.6825    0.0000 C   0  0
    5.3278  -16.1618    0.0000 C   0  0
    6.0438  -16.5731    0.0000 C   0  0
    6.0763  -14.0116    0.0000 C   0  0
    6.6245  -13.3977    0.0000 N   0  0
    6.2099  -12.6865    0.0000 N   0  0
    5.4056  -12.8612    0.0000 N   0  0
    7.4464  -13.4328    0.0000 C   0  0
    7.8279  -14.1664    0.0000 C   0  0
    8.6521  -14.2017    0.0000 C   0  0
    9.0958  -13.5042    0.0000 C   0  0
    8.7093  -12.7697    0.0000 C   0  0
    7.8862  -12.7379    0.0000 C   0  0
    6.0421  -17.3966    0.0000 C   0  0
    6.7572  -17.8079    0.0000 C   0  0
    7.4725  -17.3935    0.0000 N   0  0
    7.4681  -16.5634    0.0000 C   0  0
    6.7524  -16.1559    0.0000 C   0  0
    9.1496  -12.0711    0.0000 C   0  0
    9.5548  -11.3523    0.0000 F   0  0
    9.8587  -12.4941    0.0000 F   0  0
    8.4407  -11.6474    0.0000 F   0  0
    9.9209  -13.5381    0.0000 Cl  0  0
  6  7  1  0
  1  2  2  0
 15 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
  9 10  1  0
 10 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  1  0
 24 25  2  0
 25 10  1  0
  3  6  2  0
 19 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 26 28  1  0
 13 14  2  0
 26 29  1  0
 14  8  1  0
 18 30  1  0
M  END

><pIC50 value against TTDS00008>
6.35654732351381

><pIC50 value against TTDS00007>
6.29242982390206

$$$$

          11280715512D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   11.5861  -17.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5849  -18.6107    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2997  -19.0235    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0162  -18.6102    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0133  -17.7797    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2979  -17.3705    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7262  -17.3645    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4422  -17.7743    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7231  -16.5395    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4360  -16.1243    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1473  -16.5377    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8597  -16.1232    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8570  -15.2973    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1360  -14.8877    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4265  -15.3045    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7313  -19.0216    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7326  -19.8466    0.0000 N   0  0  3  0  0  0           0  0  0
   13.0174  -20.2586    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4502  -21.0770    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4458  -20.2541    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5603  -22.3017    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7340  -21.4950    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0194  -21.0811    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4057  -21.6341    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7432  -22.3879    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1475  -17.3627    0.0000 F   0  0  0  0  0  0           0  0  0
   16.5694  -14.8811    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 23  2  0     0  0
  7  9  1  0     0  0
 22 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 21 22  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 21  1  0     0  0
  6  1  1  0     0  0
 11 26  1  0     0  0
 12 13  1  0     0  0
 13 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.67778070526608

><pIC50 value against TTDS00007>
6.30980391997149

$$$$

          11280715472D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    2.2375    1.6708    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0792   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6333   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2583   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -0.8167    0.0000 N   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
   -5.3208   -1.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5000   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042    1.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0542    1.6708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6 10  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11 12  3  0     0  0
 12 21  1  0     0  0
 13  5  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 18  2  0     0  0
 17  7  2  0     0  0
 18 17  1  0     0  0
 19 13  1  0     0  0
 20 13  2  0     0  0
 21 23  2  0     0  0
 22  1  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 16  1  0     0  0
 26 25  1  0     0  0
 27 22  1  0     0  0
 16  6  1  0     0  0
  8  5  2  0     0  0
 21 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.29242982390206

><pIC50 value against TTDS00007>
6.30980391997149

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   -2.6828  -21.1198    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6841  -21.9474    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9711  -22.3603    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9731  -20.7070    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2550  -21.1158    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2544  -21.9427    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4677  -22.1978    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4686  -20.8598    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0123  -21.5273    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7957  -21.2761    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7990  -20.4535    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0176  -20.1962    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4612  -21.7638    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4556  -22.5849    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2393  -22.8430    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7269  -22.1774    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2445  -21.5081    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5519  -22.1807    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9615  -22.8968    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7865  -22.8999    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1962  -23.6160    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2017  -22.1870    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0212  -23.6192    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4293  -24.3359    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2536  -24.3394    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6697  -23.6261    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2555  -22.9076    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4326  -22.9075    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3977  -20.7079    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1118  -21.1210    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8257  -20.7079    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5377  -21.1175    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5412  -21.9428    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8265  -22.3570    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1084  -21.9457    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2569  -22.3533    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0132  -25.0482    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  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
 15 16  2  0     0  0
 33 36  1  0     0  0
 16 17  1  0     0  0
 24 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.79860287567955

><pIC50 value against TTDS00007>
5.68697688967676

$$$$

          11280714562D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    3.7042   -0.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    1.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -1.4250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -1.3917    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9958   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -0.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0375   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875    2.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2875   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    2.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5667    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.9125    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
    5.6042   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -0.6417    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  3  2  0     0  0
  6  2  2  0     0  0
  7 18  1  0     0  0
  8  7  1  0     0  0
  9 21  1  0     0  0
 10  1  1  0     0  0
 11  5  1  0     0  0
 12 10  2  0     0  0
 13 28  2  0     0  0
 14 11  1  0     0  0
 15 22  2  0     0  0
 16  4  2  0     0  0
 17  2  1  0     0  0
 18 27  1  0     0  0
 19 26  1  0     0  0
 20  8  2  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 24  1  0     0  0
 24 14  2  0     0  0
 25 23  2  0     0  0
 26  9  1  0     0  0
 27  9  1  0     0  0
 28 16  1  0     0  0
 29  8  1  0     0  0
 30 17  2  0     0  0
 31 17  1  0     0  0
 32 23  1  0     0  0
 33 30  1  0     0  0
 34 31  2  0     0  0
 35 34  1  0     0  0
 12  6  1  0     0  0
 13  5  1  0     0  0
 33 35  2  0     0  0
 15 25  1  0     0  0
 19  7  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.49485002168009

><pIC50 value against TTDS00007>
6.40230481407449

$$$$

  Mrv0541 04051115152D          

 35 39  0  0  0  0            999 V2000
    0.4677   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -3.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    2.3046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902   -0.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481    1.0671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -1.8204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  2  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 30 31  2  0  0  0  0
 14 15  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  2  0  0  0  0
 12 17  2  0  0  0  0
 10 26  1  0  0  0  0
  7  8  1  0  0  0  0
 29 30  1  0  0  0  0
 10  4  2  0  0  0  0
  7  3  2  0  0  0  0
 14 21  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
 12 11  1  0  0  0  0
  1  2  2  0  0  0  0
 13 18  2  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
 20 24  1  0  0  0  0
 19 20  2  0  0  0  0
 18 19  1  0  0  0  0
 25 24  1  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
10.5228787452803

><pIC50 value against TTDS00007>
9.30102999566398

$$$$

          11280715472D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    5.6917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1875   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2625   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -0.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3625   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6000   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -0.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9750   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3667   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625    1.1833    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9542   -2.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4000    1.1833    0.0000 F   0  0  0  0  0  0           0  0  0
   10.6875   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7250    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -0.0542    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  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 15  1  0     0  0
 12 10  1  0     0  0
 13 12  2  0     0  0
 14 18  1  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 20 28  1  0     0  0
 21 11  1  0     0  0
 22 11  2  0     0  0
 23 16  2  0     0  0
 24  4  1  0     0  0
 25 16  1  0     0  0
 26 31  1  0     0  0
 27 31  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 14  1  0     0  0
 31 21  1  0     0  0
 32 19  1  0     0  0
 33 25  1  0     0  0
 34 20  1  0     0  0
 35 24  1  0     0  0
 36 24  1  0     0  0
 37 33  1  0     0  0
  6  5  2  0     0  0
 17  9  2  0     0  0
 14  7  2  0     0  0
 20 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDS00007>
7.72124639904717

$$$$

  SciTegic12111210002D

 29 33  0  0  0  0            999 V2000
   -1.4042   -0.5208    0.0000 C   0  0
   -0.5792   -0.5208    0.0000 C   0  0
   -1.8167    0.1917    0.0000 C   0  0
   -1.8167   -1.2375    0.0000 C   0  0
   -2.6417    0.1917    0.0000 C   0  0
   -0.0958   -1.1917    0.0000 N   0  0
   -2.6417   -1.2375    0.0000 N   0  0
   -0.0958    0.1458    0.0000 N   0  0
   -3.0542   -0.5208    0.0000 C   0  0
    0.6875   -0.1083    0.0000 C   0  0
    2.8333    0.3042    0.0000 N   0  0
    0.6875   -0.9333    0.0000 C   0  0
    1.4042    0.3042    0.0000 C   0  0
    2.1167   -0.1083    0.0000 C   0  0
    4.2625    1.1292    0.0000 N   0  0
   -3.0542    0.9083    0.0000 C   0  0
   -1.4042   -1.9500    0.0000 O   0  0
   -1.4042    0.9083    0.0000 N   0  0
    3.5458   -0.1083    0.0000 C   0  0
    2.8333    1.1292    0.0000 C   0  0
    1.4042   -1.3458    0.0000 C   0  0
    2.1167   -0.9333    0.0000 C   0  0
    3.5458    1.5417    0.0000 C   0  0
    4.2625    0.3042    0.0000 C   0  0
   -2.6417    1.6208    0.0000 F   0  0
   -3.8792   -0.5208    0.0000 C   0  0
    4.9750    1.5417    0.0000 C   0  0
   -4.2917    0.1917    0.0000 C   0  0
   -3.8792    0.9083    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  3  1  0
  6  2  2  0
  7  4  1  0
  8  2  1  0
  9  5  2  0
 10  8  1  0
 11 14  1  0
 12  6  1  0
 13 10  2  0
 14 13  1  0
 15 23  1  0
 16  5  1  0
 17  4  2  0
 18  3  1  0
 19 11  1  0
 20 11  1  0
 21 12  2  0
 22 21  1  0
 23 20  1  0
 24 19  1  0
 25 16  1  0
 26  9  1  0
 27 15  1  0
 28 29  1  0
 29 16  2  0
 10 12  1  0
  7  9  1  0
 22 14  2  0
 28 26  2  0
 24 15  1  0
M  END

><pIC50 value against TTDS00008>
7.33724216831843

><pIC50 value against TTDS00007>
8.52287874528034

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    5.3424    0.4548    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0646    0.8581    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7709    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7895    2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0707    1.6824    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5048    1.6638    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4918    0.8389    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1985    0.4170    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9187    0.8187    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9279    1.6468    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2205    2.0651    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5611   -1.5808    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3882   -1.5808    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6438   -0.7941    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9746   -0.3079    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3055   -0.7941    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7926   -2.2929    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6197   -2.2988    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9746    0.5192    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3532   -0.3722    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0748   -0.7765    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0280   -3.0180    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6086   -3.7282    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0163   -4.4469    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8443   -4.4533    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2628   -3.7350    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8527   -3.0193    0.0000 C   0  0  0  0  0  0           0  0  0
  3  7  1  0     0  0
  6  7  1  0     0  0
  1  2  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
  7  8  2  0     0  0
 13 17  1  0     0  0
  6  4  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
 14 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
 20  1  1  0     0  0
  4  5  2  0     0  0
 18 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 11  6  2  0     0  0
 23 24  1  0     0  0
 12 13  1  0     0  0
 24 25  2  0     0  0
  5  2  1  0     0  0
 25 26  1  0     0  0
  2  3  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.45593195564972

><pIC50 value against TTDS00007>
6.63827216398241

$$$$

          11280715422D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    2.1292    1.7875    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0208   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    0.5125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3583   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4250   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208    0.5875    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
    0.7042   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4250    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -2.7875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1708   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625    1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6958    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5083    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6 10  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11 13  3  0     0  0
 12  4  1  0     0  0
 13 20  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 19  2  0     0  0
 17 12  1  0     0  0
 18  8  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21  1  1  0     0  0
 22 16  1  0     0  0
 23 12  2  0     0  0
 24 23  1  0     0  0
 25 24  2  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 16  6  1  0     0  0
  7  4  2  0     0  0
 25 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.85078088734462

><pIC50 value against TTDS00007>
5.79048498545737

$$$$

          11280715422D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -0.7750    0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4875   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    1.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2000    1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2000   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7750   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4875    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2000    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    2.0000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.4875   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875    0.7500    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  2  0     0  0
  5  3  1  0     0  0
  6 16  2  0     0  0
  7 12  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  8  2  0     0  0
 12  2  2  0     0  0
 13 10  2  0     0  0
 14  3  2  0     0  0
 15 11  1  0     0  0
 16  4  1  0     0  0
 17 13  1  0     0  0
 18  7  2  0     0  0
 19 22  1  0     0  0
 20 24  1  0     0  0
 21 23  1  0     0  0
 22 15  1  0     0  0
 23  9  2  0     0  0
 24 19  1  0     0  0
 25 21  2  0     0  0
  6 14  1  0     0  0
 18 11  1  0     0  0
 25 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00007>
8.30102999566398

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9  5  2  0     0  0
 10 17  1  0     0  0
 11  9  1  0     0  0
 12  8  1  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19 10  1  0     0  0
 20 14  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23  4  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 12  1  0     0  0
 27 18  1  0     0  0
 28 22  1  0     0  0
 29 25  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 26  1  0     0  0
 33 26  1  0     0  0
 34 29  1  0     0  0
  2  3  1  0     0  0
 12 11  2  0     0  0
 13 20  1  0     0  0
 18 10  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDS00007>
7.74472749489669

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -3.7431  -14.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7443  -14.9023    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0294  -15.3152    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3130  -14.9019    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3159  -14.0713    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0312  -13.6622    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5979  -15.3132    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5966  -16.1382    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6029  -13.6561    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8461  -13.9924    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2963  -13.3772    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7116  -12.6642    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5178  -12.8389    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5245  -13.4603    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3104  -16.5518    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0224  -16.1366    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7358  -16.5496    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7349  -17.3755    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0148  -17.7867    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3044  -17.3714    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8629  -14.2127    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3774  -14.8808    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7152  -15.6327    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5368  -15.7164    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0195  -15.0421    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6791  -14.2929    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8762  -16.4683    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3947  -17.1382    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6750  -16.7250    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1042  -17.5500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9750  -17.8500    0.0000 F   0  0  0  0  0  0           0  0  0
  8 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  2  0     0  0
 14 21  1  0     0  0
  2  3  2  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  6  1  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 28 30  1  0     0  0
  4  7  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.35654732351381

><pIC50 value against TTDS00007>
6.27572413039921

$$$$

          11280715502D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -3.7578  -10.2806    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9320  -10.2806    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.6749   -9.4957    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3449   -9.0085    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0105   -9.4957    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3462   -8.1828    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6316   -7.7688    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8892   -9.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2763   -9.7951    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7164   -8.4342    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6329   -6.9430    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4491  -10.6026    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2366  -10.8519    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4096  -11.6586    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7963  -12.2130    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0074  -11.9550    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8381  -11.1490    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9681  -13.0206    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.6365   -5.2937    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3534   -5.7121    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3490   -6.5358    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9202   -5.7064    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9210   -6.5294    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2098   -6.9398    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4974   -6.5284    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5005   -5.7023    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2122   -5.2955    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  1  0     0  0
 15 16  2  0     0  0
  3  8  1  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  3  4  2  0     0  0
 15 18  1  0     0  0
 11 23  2  0     0  0
  8  9  1  0     0  0
 22 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  2  0     0  0
 20 21  2  0     0  0
 21 11  1  0     0  0
  5  1  2  0     0  0
  7 11  1  0     0  0
 22 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
  9 12  1  0     0  0
 24 25  2  0     0  0
  4  6  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.47108329972234

><pIC50 value against TTDS00007>
5.16430942850758

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -4.3361  -27.6985    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5110  -27.6985    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2561  -26.9138    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9236  -26.4288    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.5910  -26.9138    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1077  -28.4089    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2826  -28.4149    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9236  -25.6038    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5485  -26.4929    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8286  -26.8962    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5592  -25.6680    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8753  -29.1323    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8501  -25.2463    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1314  -25.6538    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4229  -25.2327    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4331  -24.4069    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1579  -24.0039    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8635  -24.4273    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2936  -29.8406    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8869  -30.5576    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0611  -30.5640    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6435  -29.8475    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0526  -29.1334    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750  -23.9858    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9854  -23.5687    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1447  -23.2755    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6948  -24.6961    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.34678748622466

><pIC50 value against TTDS00007>
6.88605664769316

$$$$

          11280715512D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -5.2560  -20.0267    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2572  -20.8541    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5423  -21.2670    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8258  -20.8537    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8287  -20.0230    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5441  -19.6138    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1157  -19.6077    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3996  -20.0176    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1189  -18.7827    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4058  -18.3675    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6945  -18.7809    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9821  -18.3663    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9847  -17.5404    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7058  -17.1307    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4154  -17.5477    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1107  -21.2650    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1094  -22.0901    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7724  -22.5777    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5083  -23.3733    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6936  -23.3635    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1398  -23.9745    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3337  -23.8004    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0814  -23.0153    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6351  -22.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4413  -22.5783    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2723  -17.1242    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4443  -17.5332    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2765  -16.2992    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  7  9  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 25 17  1  0     0  0
  4  5  2  0     0  0
  9 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 12  2  0     0  0
 20 25  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
  6  1  2  0     0  0
 13 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.06048074738138

><pIC50 value against TTDS00007>
6.26760624017703

$$$$

          11280715532D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.4662  -17.0136    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4652  -17.8409    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1802  -18.2519    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1785  -16.5989    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1762  -15.7738    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8939  -17.0102    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8940  -17.8364    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6800  -18.0905    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1672  -17.4212    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6799  -16.7522    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9335  -15.9672    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7392  -15.8019    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9968  -15.0178    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4431  -14.4028    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6324  -14.5810    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3824  -15.3610    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6958  -13.6175    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5026  -13.4456    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7592  -12.6604    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0569  -14.0590    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5661  -12.4885    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1123  -13.1023    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9186  -12.9309    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1758  -12.1449    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167  -11.5302    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8126  -11.7047    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4726  -13.5407    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0524  -14.1199    0.0000 F   0  0  0  0  0  0           0  0  0
    8.8734  -14.1103    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0769  -12.9805    0.0000 F   0  0  0  0  0  0           0  0  0
  3  7  2  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  6  4  2  0     0  0
 14 17  1  0     0  0
  4  1  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  6  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  4  5  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  6  7  1  0     0  0
 23 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 27 29  1  0     0  0
 13 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00007>
7.4089353929735

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
   11.3582   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3570   -1.8567    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0720   -2.2697    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0702   -0.6165    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7856   -1.0256    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7864   -1.8525    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5018   -2.2636    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2169   -1.8487    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2122   -1.0187    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4962   -0.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4918    0.2136    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9218   -0.6011    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6337   -0.1841    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2042    0.6300    0.0000 C   0  0  2  0  0  0           0  0  0
   15.0265    0.6336    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6102    1.3459    0.0000 C   0  0  1  0  0  0           0  0  0
   14.6048    2.1710    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3220    2.5892    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3170    3.4135    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5992    3.8222    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8850    3.4007    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8935    2.5777    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6441   -2.2690    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9296   -1.8541    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2152   -2.2655    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2141   -3.0915    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9334   -3.5044    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6448   -3.0907    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4998   -3.5043    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7850   -3.0922    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7873   -2.2663    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0767   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3599   -2.2637    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3583   -3.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0736   -3.5063    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2 23  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 14 11  1  1     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  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
M  END

><pIC50 value against TTDS00008>
6.76955107862173

><pIC50 value against TTDS00007>
6.03621217265444

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
    0.4908    2.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    1.6847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4908    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    2.3992    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3342   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -1.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -1.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -3.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9033   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  8  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
 16  7  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 15  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDS00007>
5.81815641205523

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    2.1495   -0.7471    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9745   -0.7471    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2295    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5620    0.5225    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8947    0.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3779   -1.4575    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2029   -1.4635    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5620    1.3475    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9372    0.4584    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6569    0.0551    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9264    1.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6103   -2.1809    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6356    1.7050    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3541    1.2975    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0627    1.7185    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0524    2.5443    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3277    2.9474    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6220    2.5240    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1919   -2.8892    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5986   -3.6062    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4245   -3.6126    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8419   -2.8960    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4329   -2.1820    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7609    2.9671    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4710    3.3872    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3396    3.6762    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1824    2.2578    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDS00007>
6.43179827593301

$$$$

          11280715512D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    2.2236   -9.6166    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2224  -10.4440    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9372  -10.8569    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6537  -10.4435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6508   -9.6130    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9354   -9.2039    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3637   -9.1978    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0797   -9.6076    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3606   -8.3728    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0735   -7.9576    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7848   -8.3710    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7735   -6.7210    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0640   -7.1379    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3688  -10.8549    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3701  -11.6799    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6549  -12.0919    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0877  -12.9103    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0833  -12.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1978  -14.1351    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3715  -13.3284    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6569  -12.9145    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0432  -13.4675    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3807  -14.2212    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4945   -7.1306    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4951   -7.9550    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2074   -6.7154    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9235   -7.1251    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9212   -7.9511    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6365   -8.3608    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3503   -7.9455    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3445   -7.1162    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6287   -6.7103    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
 16 21  2  0     0  0
  7  8  2  0     0  0
 20 17  1  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
 20 21  1  0     0  0
  7  9  1  0     0  0
  4  5  2  0     0  0
  9 10  1  0     0  0
  2  3  2  0     0  0
 10 11  2  0     0  0
 19 20  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 25  2  0     0  0
 11 25  1  0     0  0
  5  6  1  0     0  0
 24 12  1  0     0  0
 24 26  1  0     0  0
  6  1  2  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  2  0     0  0
 13 10  1  0     0  0
 28 29  1  0     0  0
  1  2  1  0     0  0
 29 30  2  0     0  0
  4 14  1  0     0  0
 30 31  1  0     0  0
  5  7  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.80966830182971

><pIC50 value against TTDS00007>
5.59687947882418

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    0.3903  -19.5695    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3892  -20.3971    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1043  -20.8102    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8210  -20.3967    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8182  -19.5658    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1025  -19.1566    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5313  -19.1505    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2476  -19.5604    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5282  -18.3252    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2414  -17.9099    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9528  -18.3234    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6656  -17.9087    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6629  -17.0825    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9416  -16.6728    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2319  -17.0898    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5364  -20.8082    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5376  -21.6334    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8744  -22.1212    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1387  -22.9170    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9536  -22.9072    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5075  -23.5184    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3138  -23.3443    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5662  -22.5590    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0122  -21.9477    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2059  -22.1218    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3755  -16.6663    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0923  -17.0753    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8024  -17.4855    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5032  -16.3596    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6859  -17.7937    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  7  9  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 25 17  1  0     0  0
  4  5  2  0     0  0
  9 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 12  2  0     0  0
 20 25  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
  6  1  2  0     0  0
 13 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 27 29  1  0     0  0
  5  7  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.13667713987954

><pIC50 value against TTDS00007>
5.90308998699194

$$$$

          11280715462D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
   -0.7000   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458   -3.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1333   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7000   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292   -4.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2833   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8500   -6.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1667   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5625   -5.2625    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
   -3.4125   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  6  2  0     0  0
 12 13  1  0     0  0
 13  7  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21  9  1  0     0  0
 22 29  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 32  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 33  1  0     0  0
 33 26  1  0     0  0
 34 28  1  0     0  0
 35 27  1  0     0  0
 36 25  1  0     0  0
  7  4  1  0     0  0
 18 16  2  0     0  0
 12  9  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDS00007>
5.74472749489669

$$$$

  CDK    9/16/09,9:47

 22 25  0  0  0  0  0  0  0  0999 V2000
    9.6912  -25.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4032  -24.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4032  -23.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6912  -23.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1152  -23.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288  -23.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5439  -23.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5468  -22.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8285  -22.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1163  -22.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9792  -24.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746  -23.9084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886  -23.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074  -24.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1960  -24.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619  -22.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757  -22.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9505  -25.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674  -26.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719  -26.8652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9580  -27.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391  -26.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  5  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  4  1  0  0  0  0 
  5  6  2  0  0  0  0 
 11  1  1  0  0  0  0 
  6  7  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 11  2  0  0  0  0 
  1  2  2  0  0  0  0 
  8 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
 18 19  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8  9  1  0  0  0  0 
  3  4  2  0  0  0  0 
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
 15 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDS00007>
6.41228903498109

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    3.5417  -15.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625  -15.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417  -15.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542  -14.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250  -15.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792  -15.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0250  -16.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750  -14.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042  -15.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042  -15.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625  -13.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667  -16.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792  -13.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417  -18.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5875  -15.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917  -14.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042  -13.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375  -13.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6042  -14.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875  -16.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9875  -15.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167  -13.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.4667  -17.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667  -17.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000  -17.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792  -18.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875  -16.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667  -15.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917  -18.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083  -18.2167    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  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 23  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 19  2  0     0  0
 18 11  1  0     0  0
 19 16  1  0     0  0
 20 10  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
 24 27  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
  7 10  1  0     0  0
 15  6  1  0     0  0
 17 13  1  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00007>
8.09691001300806

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.2667  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792  -14.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -15.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -15.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7500  -16.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -14.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -15.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292  -16.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875  -13.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -16.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1792  -19.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8042  -13.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125  -16.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -14.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292  -13.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -18.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625  -13.4375    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7125  -16.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3292  -14.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8500  -13.4125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.6667  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -18.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7125  -17.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -19.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -17.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917  -15.5417    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 22  2  0     0  0
 18 25  1  0     0  0
 19 26  1  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24 17  1  0     0  0
 25 27  1  0     0  0
 26 27  1  0     0  0
 27 30  1  0     0  0
 28 21  1  0     0  0
 29 13  1  0     0  0
 30 28  1  0     0  0
 31 23  1  0     0  0
 10  7  1  0     0  0
 15  6  1  0     0  0
 14 17  1  0     0  0
 18 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.25963731050576

><pIC50 value against TTDS00007>
7.15490195998574

$$$$

          11280715452D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   -0.2375   -0.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4750   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1875   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1083    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1750    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9125   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1083    2.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9625    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250    0.5458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6250   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8250    0.9833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0625   -1.9500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.5375    1.3958    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  4  1  0     0  0
  6  1  1  0     0  0
  7 12  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 17  1  0     0  0
 13  3  2  0     0  0
 14  7  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 21  2  0     0  0
 20  5  1  0     0  0
 21 10  1  0     0  0
 22  7  1  0     0  0
 23 19  1  0     0  0
 24 22  1  0     0  0
 18 12  2  0     0  0
 11 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.92081875395237

><pIC50 value against TTDS00007>
5.92081875395237

$$$$

  SciTegic          2D

 22 24  0  0  0  0            999 V2000
    4.2868    1.6500    0.0000 N   0  0
    3.5724    1.2375    0.0000 S   0  0
    3.1599    1.9520    0.0000 O   0  0
    3.9849    0.5230    0.0000 O   0  0
    2.8579    0.8250    0.0000 C   0  0
    2.8579    0.0000    0.0000 C   0  0
    2.1434   -0.4125    0.0000 C   0  0
    1.4289    0.0000    0.0000 C   0  0
    0.7145   -0.4125    0.0000 N   0  0
    0.7145   -1.2375    0.0000 C   0  0
    1.3819   -1.7224    0.0000 N   0  0
    1.1270   -2.5070    0.0000 C   0  0
    0.3020   -2.5070    0.0000 C   0  0
    0.0470   -1.7224    0.0000 O   0  0
   -0.1830   -3.1745    0.0000 C   0  0
    0.1526   -3.9282    0.0000 C   0  0
   -0.3323   -4.5956    0.0000 C   0  0
   -1.1528   -4.5094    0.0000 C   0  0
   -1.4884   -3.7557    0.0000 C   0  0
   -1.0034   -3.0882    0.0000 C   0  0
    1.4289    0.8250    0.0000 C   0  0
    2.1434    1.2375    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 20  1  0
  8 21  1  0
 21 22  2  0
  5 22  1  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDS00007>
5.33161408331

$$$$

          11280714572D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    2.3625   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0250   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3667   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6917   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9375   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    0.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.0667    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  1  1  0     0  0
  5  3  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  7  2  0     0  0
 10 15  2  0     0  0
 11  4  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14 13  2  0     0  0
 15 11  1  0     0  0
 16 14  1  0     0  0
 17 16  1  0     0  0
 18 19  2  0     0  0
 19 13  1  0     0  0
 20 12  1  0     0  0
 21 12  2  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 20  2  0     0  0
 25 21  1  0     0  0
 26 25  2  0     0  0
  9  6  1  0     0  0
  5 10  1  0     0  0
 24 26  1  0     0  0
 16 22  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDS00007>
7.05551732784983

$$$$

  Mrv0541 04051115152D          

 39 43  0  0  0  0            999 V2000
   -0.1975   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -0.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -1.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -1.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052   -3.0213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -2.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -3.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1244   -3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -2.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -4.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -4.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567   -4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4541   -5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    4.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    4.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    5.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    5.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  8  5  1  0  0  0  0
  6  7  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 25  2  0  0  0  0
 20 29  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 24 23  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
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 39 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.46852108295774

><pIC50 value against TTDS00007>
6.60205999132796

$$$$

          02180811102D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   10.8105    0.0824    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6196    0.2451    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7167    1.0648    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9643    1.4102    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4081    0.8016    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2262   -0.3145    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0448   -1.1197    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6513   -1.6794    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4365    1.4686    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1462    1.0471    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4468    2.2940    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1666    2.6977    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8748    2.2746    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5942    2.6777    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6048    3.5039    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8902    3.9253    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1738    3.5198    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3241    3.9086    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.4649   -2.4826    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0706   -3.0421    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8595   -2.7967    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0393   -1.9868    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4322   -1.4309    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 11 12  1  0     0  0
  2  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
 15 18  1  0     0  0
  3  9  1  0     0  0
  8 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23  8  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.11350927482752

><pIC50 value against TTDS00007>
7.01322826573375

$$$$

  CDK    9/16/09,10:1

 24 26  0  0  0  0  0  0  0  0999 V2000
   -0.7522   -8.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -7.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8458   -7.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -6.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -5.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -6.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -6.5807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751   -6.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942   -5.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -5.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381   -5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284   -4.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -4.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2863   -5.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -5.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8455   -4.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0491   -3.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248   -3.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898   -4.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112   -4.3424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -2.9557    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -8.0650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -8.5293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
  3  4  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24  1  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 23  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 16  2  0  0  0  0 
 16 15  1  0  0  0  0 
 15 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 17 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 23 24  1  0  0  0  0 
 17 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.17392519729917

><pIC50 value against TTDS00007>
6.1249387366083

$$$$

          05080814042D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
   18.8755  -26.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8743  -27.2509    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5892  -27.6638    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5874  -26.0106    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3028  -26.4199    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3036  -27.2467    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0190  -27.6578    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7341  -27.2429    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7293  -26.4129    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0133  -26.0056    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0090  -25.1805    0.0000 N   0  0  0  0  0  0           0  0  0
   22.4389  -25.9952    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1509  -25.5784    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7213  -24.7642    0.0000 C   0  0  2  0  0  0           0  0  0
   22.5437  -24.7607    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1273  -24.0483    0.0000 C   0  0  1  0  0  0           0  0  0
   22.1220  -23.2233    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8391  -22.8050    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8342  -21.9807    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1164  -21.5720    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4023  -21.9936    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4108  -22.8165    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1629  -26.0112    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1640  -25.1850    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4503  -24.7728    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7349  -25.1855    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7377  -26.0149    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4521  -26.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0196  -24.7741    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0183  -23.9490    0.0000 N   0  0  0  0  0  0           0  0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1 23  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 14 11  1  1     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.82390874094432

><pIC50 value against TTDS00007>
5.85387196432176

$$$$

          05080814032D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    4.2718  -19.8557    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0968  -19.8557    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3518  -19.0710    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6843  -18.5860    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0169  -19.0710    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5002  -20.5661    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3252  -20.5720    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6843  -17.7610    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0593  -18.6503    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792  -19.0534    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0487  -17.8252    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7326  -21.2895    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7578  -17.4035    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4764  -17.8110    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1849  -17.3901    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1747  -16.5642    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4499  -16.1612    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7443  -16.5845    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3142  -21.9979    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7209  -22.7148    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5467  -22.7212    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9643  -22.0046    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5552  -21.2906    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8828  -16.1431    0.0000 C   0  0  3  0  0  0           0  0  0
    9.6026  -16.5463    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8721  -15.3181    0.0000 C   0  0  0  0  0  0           0  0  0
 11 13  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.45593195564972

><pIC50 value against TTDS00007>
6.35654732351381

$$$$

          11280714572D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    2.3625   -1.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0250   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3667   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2250    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    0.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6917   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    0.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833   -1.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2542   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.0667    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  1  1  0     0  0
  5  3  2  0     0  0
  6  2  2  0     0  0
  7  8  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  9  2  0     0  0
 11 19  2  0     0  0
 12  4  2  0     0  0
 13  2  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 16  1  0     0  0
 22 13  2  0     0  0
 23 13  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 26 23  2  0     0  0
 27 22  1  0     0  0
 28 26  1  0     0  0
 10  6  1  0     0  0
  5 11  1  0     0  0
 27 28  2  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00007>
7.65757731917779

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    1.9417    3.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1875    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    3.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250    4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    5.1667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3042   -0.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7292    5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625    4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875    5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125    5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0125   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -2.3000    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  2  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  6  2  0     0  0
  9  8  1  0     0  0
 10 13  1  0     0  0
 11 20  1  0     0  0
 12 18  2  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 14  2  0     0  0
 16  3  1  0     0  0
 17 16  1  0     0  0
 18  6  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23 11  1  0     0  0
 24 11  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 27  1  0     0  0
  3  5  1  0     0  0
 19  9  2  0     0  0
 22 26  2  0     0  0
 15 10  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.42021640338319

><pIC50 value against TTDS00007>
6.30539480106643

$$$$

          05080814032D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    4.2444  -28.3864    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0694  -28.3864    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3244  -27.6017    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6569  -27.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9895  -27.6017    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4728  -29.0968    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2979  -29.1027    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6569  -26.2916    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0320  -27.1808    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7519  -27.5841    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0213  -26.3559    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7052  -29.8202    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7304  -25.9341    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4491  -26.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1577  -25.9206    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1474  -25.0947    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4226  -24.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7170  -25.1151    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2869  -30.5285    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6936  -31.2456    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5194  -31.2519    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9370  -30.5353    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5279  -29.8213    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8555  -24.6736    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5753  -25.0768    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8449  -23.8486    0.0000 C   0  0  0  0  0  0           0  0  0
 11 13  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.05551732784983

><pIC50 value against TTDS00007>
6.53760200210104

$$$$

          11280715542D 1   1.00000     0.00000     0

 23 27  0     0  0            999 V2000
   -3.2327    2.5437    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2340    1.7162    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5210    1.3032    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5230    2.9565    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8049    2.5477    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8044    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0177    1.4657    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0186    2.8037    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5377    2.1362    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2457    2.3874    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2490    3.2100    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5324    3.4673    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9112    1.8997    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9056    1.0786    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6892    0.8206    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1768    1.4862    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6945    2.1554    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9475    2.9556    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6615    2.5430    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4500    2.7872    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9228    2.1112    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4259    1.4525    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6461    1.7217    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
  2  3  1  0     0  0
 10 13  1  0     0  0
 13 14  2  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  8  9  2  0     0  0
  1 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.83268266525182

><pIC50 value against TTDS00007>
6.22112552799726

$$$$

          11280715472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -4.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6667   -5.5500    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9792   -5.4167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3125   -5.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 17  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 23  1  0     0  0
 19 22  1  0     0  0
 20  8  1  0     0  0
 21 14  2  0     0  0
 22 13  1  0     0  0
 23 24  2  0     0  0
 24 16  1  0     0  0
 25  4  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 19  1  0     0  0
 29 19  1  0     0  0
 30 19  1  0     0  0
 31 18  1  0     0  0
 32 24  1  0     0  0
 33 27  1  0     0  0
 34 25  1  0     0  0
 35 25  1  0     0  0
 36 33  1  0     0  0
  2  3  1  0     0  0
 13 12  2  0     0  0
 11 21  1  0     0  0
 18  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDS00007>
7.60205999132796

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.7750  -12.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917  -12.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875  -11.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042  -11.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750  -13.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -12.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125  -12.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3250  -11.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -13.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -10.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375  -13.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -10.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292  -10.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375  -12.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375  -11.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917  -13.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6542  -15.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8167  -13.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167  -13.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6625  -14.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667  -15.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667  -10.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3542  -10.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2167  -14.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542  -11.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2167  -12.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917  -14.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1792  -14.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917  -15.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292  -15.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000  -12.7792    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  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10 12  2  0     0  0
 11 14  2  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14  6  1  0     0  0
 15  8  1  0     0  0
 16  5  1  0     0  0
 17 21  1  0     0  0
 18 16  2  0     0  0
 19 11  1  0     0  0
 20 28  1  0     0  0
 21 29  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 15  1  0     0  0
 26 14  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 17  1  0     0  0
 31 26  1  0     0  0
 11  9  1  0     0  0
 18  7  1  0     0  0
 15 13  2  0     0  0
 20 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDS00007>
8.52287874528034

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
    1.5347   -6.4776    0.0000 C   0  0
    1.5337   -7.3070    0.0000 C   0  0
    2.2506   -7.7243    0.0000 C   0  0
    2.9687   -7.3066    0.0000 C   0  0
    2.9664   -6.4748    0.0000 C   0  0
    2.2492   -6.0670    0.0000 C   0  0
    3.6820   -6.0600    0.0000 C   0  0
    4.4393   -6.3883    0.0000 C   0  0
    4.9886   -5.7704    0.0000 C   0  0
    4.5738   -5.0548    0.0000 N   0  0
    3.7650   -5.2326    0.0000 N   0  0
    5.8118   -5.8536    0.0000 N   0  0
    6.1532   -6.6086    0.0000 C   0  0
    5.6679   -7.2804    0.0000 O   0  0
    6.9774   -6.6068    0.0000 C   0  0
    7.3877   -7.3225    0.0000 C   0  0
    8.2112   -7.3210    0.0000 C   0  0
    8.6242   -6.6053    0.0000 C   0  0
    8.2045   -5.8895    0.0000 C   0  0
    7.3823   -5.8944    0.0000 C   0  0
    0.8216   -6.0644    0.0000 N   0  0
    0.1072   -6.4755    0.0000 S   0  0
   -0.6060   -6.0623    0.0000 C   0  0
   -0.6022   -5.2391    0.0000 C   0  0
   -1.3146   -4.8261    0.0000 C   0  0
   -2.0299   -5.2372    0.0000 C   0  0
   -2.0286   -6.0656    0.0000 C   0  0
   -1.3157   -6.4749    0.0000 C   0  0
    0.5164   -7.1860    0.0000 O   0  0
   -0.3078   -7.1860    0.0000 O   0  0
    9.4484   -6.6023    0.0000 N   0  0
    9.8606   -7.3190    0.0000 C   0  0
   10.6811   -7.3181    0.0000 C   0  0
   11.0946   -6.6046    0.0000 N   0  0
   10.6812   -5.8906    0.0000 C   0  0
    9.8544   -5.8898    0.0000 C   0  0
   11.9188   -6.6049    0.0000 C   0  0
   -1.3129   -4.0019    0.0000 C   0  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 17 18  2  0
 25 38  1  0
M  END

><pIC50 value against TTDS00008>
7.15490195998574

><pIC50 value against TTDS00007>
6.85387196432176

$$$$

  SciTegic12111210002D

 31 34  0  0  0  0            999 V2000
    4.8500   -3.1792    0.0000 C   0  0
    4.8500   -4.0042    0.0000 C   0  0
    6.9917   -6.8917    0.0000 S   0  0
    5.6375   -4.2542    0.0000 N   0  0
    6.1167   -3.5917    0.0000 N   0  0
    3.4250   -5.6542    0.0000 N   0  0
    5.6375   -2.9292    0.0000 C   0  0
    4.1375   -4.4167    0.0000 C   0  0
    3.4167   -4.0042    0.0000 C   0  0
    2.7042   -5.2417    0.0000 C   0  0
    3.4250   -6.4792    0.0000 C   0  0
    6.2792   -6.4792    0.0000 C   0  0
    4.1375   -2.7667    0.0000 C   0  0
    2.7042   -4.4167    0.0000 N   0  0
    3.4167   -3.1792    0.0000 C   0  0
    5.5667   -6.8917    0.0000 C   0  0
    4.1375   -6.8917    0.0000 N   0  0
    2.7042   -6.8917    0.0000 N   0  0
    7.7042   -7.3042    0.0000 O   0  0
    6.2792   -7.3042    0.0000 O   0  0
    1.9917   -5.6542    0.0000 C   0  0
    4.8542   -6.4792    0.0000 C   0  0
    7.7042   -6.4792    0.0000 N   0  0
    6.2792   -5.6542    0.0000 C   0  0
    5.5667   -5.2417    0.0000 C   0  0
    1.9917   -6.4792    0.0000 C   0  0
    6.9417   -3.5917    0.0000 C   0  0
    4.8542   -5.6542    0.0000 C   0  0
    5.8917   -2.1417    0.0000 C   0  0
    1.9917   -4.0042    0.0000 C   0  0
    6.9917   -5.2417    0.0000 C   0  0
  2  1  1  0
  3 12  1  0
  4  2  2  0
  5  7  1  0
  6 10  2  0
  7  1  2  0
  8  2  1  0
  9 15  1  0
 10 14  1  0
 11  6  1  0
 12 16  1  0
 13  1  1  0
 14  9  1  0
 15 13  2  0
 16 22  2  0
 17 11  1  0
 18 26  1  0
 19  3  2  0
 20  3  2  0
 21 10  1  0
 22 17  1  0
 23  3  1  0
 24 25  1  0
 25 28  2  0
 26 21  2  0
 27  5  1  0
 28 22  1  0
 29  7  1  0
 30 14  1  0
 31 24  1  0
  5  4  1  0
  8  9  2  0
 11 18  2  0
 24 12  2  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00007>
8

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.3875   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -1.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -2.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3875   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3875   -3.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5250   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    1.4000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9542   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -1.5000    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 22  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12 16  2  0     0  0
 13 12  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 11  1  0     0  0
 19  5  1  0     0  0
 20  6  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 25 26  1  0     0  0
 26 19  2  0     0  0
  4  3  1  0     0  0
 12 17  1  0     0  0
 25 20  2  0     0  0
  9 21  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.32790214206428

><pIC50 value against TTDS00007>
5.58502665202918

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.9083   -0.1125    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1958   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -0.5167    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
    1.9417   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.7625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.7750    1.5375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.1333    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  1  1  0     0  0
  6  4  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  3  2  0     0  0
 11  6  2  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21  6  1  0     0  0
 22 21  1  0     0  0
 18 16  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.20065945054642

><pIC50 value against TTDS00007>
6.20065945054642

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.8500   -0.0917    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1458   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5750   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3000   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    0.7458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.7208    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.2875    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -1.7667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.2875    2.3958    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.2875   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    1.1583    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  6  2  0     0  0
 12  3  2  0     0  0
 13 16  2  0     0  0
 14  5  1  0     0  0
 15 11  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 15  1  0     0  0
 19  6  1  0     0  0
 20 19  2  0     0  0
 21 20  1  0     0  0
 15 21  2  0     0  0
 10 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.35654732351381

><pIC50 value against TTDS00007>
6.35654732351381

$$$$

  SciTegic01161211223D

 27 29  0  0  0  0            999 V2000
    7.1384   -1.4221    0.0000 C   0  0
    7.1372   -2.2503    0.0000 C   0  0
    7.8528   -2.6634    0.0000 C   0  0
    7.8510   -1.0089    0.0000 C   0  0
    8.5669   -1.4185    0.0000 C   0  0
    8.5677   -2.2461    0.0000 C   0  0
    9.2837   -2.6574    0.0000 N   0  0
    9.9946   -1.4115    0.0000 O   0  0
    9.2781   -1.0039    0.0000 C   0  0
    9.2737   -0.1782    0.0000 N   0  0
    9.9866    0.2385    0.0000 C   0  0
   10.6993   -0.1741    0.0000 C   0  0
   11.4117    0.2419    0.0000 C   0  0
   11.4078    1.0686    0.0000 C   0  0
   10.6855    1.4774    0.0000 C   0  0
    9.9760    1.0592    0.0000 C   0  0
    9.2854   -3.4832    0.0000 C   0  0
   10.0014   -3.8946    0.0000 C   0  0
    9.9997   -4.7179    0.0000 C   0  0
   10.7149   -5.1292    0.0000 C   0  0
   11.4301   -4.7148    0.0000 N   0  0
   11.4257   -3.8847    0.0000 C   0  0
   10.7100   -3.4772    0.0000 C   0  0
   10.6782    2.3032    0.0000 C   0  0
   10.6722    3.1321    0.0000 F   0  0
    9.8524    2.2966    0.0000 F   0  0
   11.5039    2.3067    0.0000 F   0  0
  3  6  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
 16 11  1  0
  5  4  2  0
  7 17  1  0
  8  9  2  0
 17 18  1  0
  9  5  1  0
 18 19  2  0
  4  1  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  2  3  1  0
 15 24  1  0
 11 12  2  0
 24 25  1  0
  5  6  1  0
 24 26  1  0
 12 13  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00008>
8.92081875395237

><pIC50 value against TTDS00007>
7.49485002168009

$$$$

          11280715512D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   -5.4121    0.9046    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4132    0.0768    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6981   -0.3361    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9814    0.0773    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9842    0.9082    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6999    1.3176    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2710    1.3236    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5547    0.9136    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2741    2.1489    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5609    2.5643    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8494    2.1507    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8606    3.8014    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5704    3.3844    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2659   -0.3342    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2647   -1.1596    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9279   -1.6474    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6636   -2.4431    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8487   -2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2948   -3.0446    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4883   -2.8705    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2359   -2.0851    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7899   -1.4738    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5963   -1.6479    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1393    3.3916    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1387    2.5624    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3497    2.3066    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1373    2.9779    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3507    3.6484    0.0000 O   0  0  0  0  0  0           0  0  0
 13 10  2  0     0  0
  1  2  2  0     0  0
  4 14  1  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 23 15  1  0     0  0
  7  9  1  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
 18 23  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 24 25  1  0     0  0
 11 25  2  0     0  0
  5  6  2  0     0  0
 24 12  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDS00007>
6.74472749489669

$$$$

          02180811102D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -3.8644  -15.2073    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.6074  -14.4228    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2771  -13.9359    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3800  -15.8756    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7166  -16.6293    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2323  -17.2976    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8222  -14.1689    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2095  -14.7220    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6494  -13.3617    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8640  -13.1078    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2531  -13.6623    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4684  -13.4089    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2950  -12.6010    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9126  -12.0469    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6950  -12.3032    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5735  -18.0484    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0899  -18.7163    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2680  -18.6314    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9320  -17.8727    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4178  -17.2080    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6885  -15.2070    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.9421  -14.4238    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4923  -12.3467    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2107  -12.1148    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7460  -13.1322    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3084  -11.5422    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 12 13  2  0     0  0
  5  6  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  2  7  1  0     0  0
  6 16  2  0     0  0
  3 22  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
 21  1  1  0     0  0
 18 19  1  0     0  0
  7  9  1  0     0  0
 19 20  2  0     0  0
 20  6  1  0     0  0
  1  4  1  0     0  0
  9 10  1  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 23 24  1  0     0  0
 13 23  1  0     0  0
  4  5  1  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.07058107428571

><pIC50 value against TTDS00007>
5.96657624451305

$$$$

          11280715322D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    1.9125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4917   -0.3500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5000   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2083   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -3.3417    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  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10 11  2  0     0  0
 11  4  1  0     0  0
 12 10  1  0     0  0
 13  6  1  0     0  0
 14  8  1  0     0  0
 15 13  2  0     0  0
 16  5  1  0     0  0
 17 16  2  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 13  1  0     0  0
 22 15  1  0     0  0
 23 25  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 23  1  0     0  0
  9 15  1  0     0  0
 17  7  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDS00007>
8.69897000433602

$$$$

          11280714572D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    3.3542   -1.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0167   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7542   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2083    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    1.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0750   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833    1.5458    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.0708    2.0208    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7333    0.8583    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2167   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -1.8042    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  3  2  0     0  0
  6  8  1  0     0  0
  7  2  2  0     0  0
  8 15  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11  9  1  0     0  0
 12 10  2  0     0  0
 13 23  2  0     0  0
 14  4  2  0     0  0
 15 11  2  0     0  0
 16  2  1  0     0  0
 17 18  1  0     0  0
 18 22  2  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22 11  1  0     0  0
 23 14  1  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 18  1  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 28  1  0     0  0
 12  7  1  0     0  0
  5 13  1  0     0  0
 27 29  2  0     0  0
  8 17  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00007>
7.58502665202918

$$$$

  SciTegic01161211243D

 26 29  0  0  0  0            999 V2000
   -4.5849   -8.3912    0.0000 C   0  0
   -4.5861   -9.2193    0.0000 C   0  0
   -3.8705   -9.6325    0.0000 C   0  0
   -3.8723   -7.9780    0.0000 C   0  0
   -3.1564   -8.3876    0.0000 C   0  0
   -3.1556   -9.2151    0.0000 C   0  0
   -2.4396   -9.6265    0.0000 N   0  0
   -2.4452   -7.9730    0.0000 C   0  0
   -2.4379  -10.4523    0.0000 C   0  0
   -1.7218  -10.8637    0.0000 C   0  0
   -1.7235  -11.6871    0.0000 C   0  0
   -1.0083  -12.0983    0.0000 C   0  0
   -0.2931  -11.6840    0.0000 N   0  0
   -0.2975  -10.8539    0.0000 C   0  0
   -1.0133  -10.4463    0.0000 C   0  0
   -1.6893   -8.3021    0.0000 C   0  0
   -1.1411   -7.6881    0.0000 N   0  0
   -1.5557   -6.9769    0.0000 N   0  0
   -2.3600   -7.1516    0.0000 N   0  0
   -0.3228   -7.7711    0.0000 C   0  0
    0.0154   -8.5257    0.0000 C   0  0
    0.8363   -8.6088    0.0000 C   0  0
    1.3197   -7.9382    0.0000 C   0  0
    0.9765   -7.1824    0.0000 C   0  0
    0.1566   -7.1030    0.0000 C   0  0
    1.4567   -6.5107    0.0000 Cl  0  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 15 10  1  0
  8 16  2  0
  1  2  2  0
  8  5  1  0
  5  4  2  0
  7  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19  8  1  0
  4  1  1  0
  9 10  1  0
 20 21  2  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
 17 20  1  0
  5  6  1  0
 24 26  1  0
M  END

><pIC50 value against TTDS00008>
7.06048074738138

><pIC50 value against TTDS00007>
6.88605664769316

$$$$

          11280715532D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
    6.6630    2.5394    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6617    1.7117    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3747    1.2987    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3728    2.9521    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0910    2.5434    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0915    1.7163    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8783    1.4612    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8773    2.7993    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3583    2.1319    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1418    2.3830    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1450    3.2058    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3636    3.4630    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8074    1.8954    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8017    1.0742    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5853    0.8160    0.0000 S   0  0  0  0  0  0           0  0  0
   12.0730    1.4817    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5906    2.1510    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9482    2.9513    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2341    2.5386    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5185    2.9585    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8067    2.5494    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8027    1.7244    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5169    1.3101    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2351    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0868    1.3142    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
  2  3  1  0     0  0
 10 13  1  0     0  0
 13 14  2  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
  8  9  2  0     0  0
  1 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  9 10  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
 10 11  2  0     0  0
 22 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDS00007>
6.01322826573375

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   18.3203  -11.3901    0.0000 N   0  0  0  0  0  0           0  0  0
   19.1454  -11.3901    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4004  -10.6055    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7329  -10.1205    0.0000 N   0  0  3  0  0  0           0  0  0
   18.0655  -10.6055    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5488  -12.1005    0.0000 N   0  0  0  0  0  0           0  0  0
   20.3738  -12.1065    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7329   -9.2954    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1080  -10.1846    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8278  -10.5879    0.0000 O   0  0  0  0  0  0           0  0  0
   20.0972   -9.3597    0.0000 N   0  0  0  0  0  0           0  0  0
   20.7811  -12.8239    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8064   -8.9379    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5250   -9.3455    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2336   -8.9244    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2233   -8.0986    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4986   -7.6955    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7929   -8.1189    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3628  -13.5323    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7695  -14.2493    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5954  -14.2556    0.0000 N   0  0  0  0  0  0           0  0  0
   22.0129  -13.5391    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6038  -12.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4850   -6.8706    0.0000 O   0  0  0  0  0  0           0  0  0
   22.9318   -7.6758    0.0000 O   0  0  0  0  0  0           0  0  0
   23.6522   -8.0781    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7638   -6.4699    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 16 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.24412514432751

><pIC50 value against TTDS00007>
6.67778070526608

$$$$

  CDK    9/16/09,10:1

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.2511  -19.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0036  -18.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1795  -18.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573  -18.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651  -17.3655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315  -18.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609  -16.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917  -18.1376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3175  -18.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7427  -17.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899  -15.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864  -15.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598  -15.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382  -15.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399  -16.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5684  -17.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892  -16.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885  -16.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7584  -16.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371  -16.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589  -14.4871    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9160  -19.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5799  -20.0660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  0  0  0  0 
  9 10  1  0  0  0  0 
  3  4  1  0  0  0  0 
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
  4  6  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 16  2  0  0  0  0 
  5  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3 22  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 13 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDS00007>
6.60205999132796

$$$$

  SciTegic01161211243D

 28 32  0  0  0  0            999 V2000
   -4.5985  -13.9540    0.0000 C   0  0
   -4.5997  -14.7823    0.0000 C   0  0
   -3.8840  -15.1957    0.0000 C   0  0
   -3.8858  -13.5407    0.0000 C   0  0
   -3.1696  -13.9503    0.0000 C   0  0
   -3.1688  -14.7782    0.0000 C   0  0
   -2.4527  -15.1896    0.0000 N   0  0
   -2.4583  -13.5357    0.0000 C   0  0
   -2.4510  -16.0155    0.0000 C   0  0
   -1.7348  -16.4270    0.0000 C   0  0
   -1.7022  -13.8649    0.0000 C   0  0
   -1.1539  -13.2508    0.0000 N   0  0
   -1.5686  -12.5394    0.0000 N   0  0
   -2.3731  -12.7141    0.0000 N   0  0
   -0.3319  -13.2859    0.0000 C   0  0
   -1.7365  -17.2507    0.0000 C   0  0
   -1.0211  -17.6621    0.0000 C   0  0
   -0.3057  -17.2476    0.0000 N   0  0
   -0.3101  -16.4173    0.0000 C   0  0
   -1.0260  -16.0096    0.0000 C   0  0
    0.0435  -14.0154    0.0000 C   0  0
    0.8647  -14.0509    0.0000 C   0  0
    0.1021  -12.5921    0.0000 C   0  0
    0.9222  -12.6240    0.0000 C   0  0
    1.3090  -13.3533    0.0000 C   0  0
    2.1222  -13.2108    0.0000 N   0  0
    2.2379  -12.3933    0.0000 N   0  0
    1.4963  -12.0308    0.0000 C   0  0
 13 14  2  0
 14  8  1  0
  6  7  1  0
 12 15  1  0
  1  2  2  0
 10 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 10  1  0
  9 10  1  0
 15 21  2  0
  8 11  2  0
 21 22  1  0
 22 25  2  0
 24 23  2  0
 23 15  1  0
 24 25  1  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
 11 12  1  0
 12 13  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
M  END

><pIC50 value against TTDS00008>
6.16749108729376

><pIC50 value against TTDS00007>
6.18708664335714

$$$$

          11280715452D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -0.4375   -0.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2792   -0.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208    0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000    0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5875    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208    1.0375    0.0000 O   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
   -2.5875    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    0.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4292   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -1.8875    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.3000    2.2750    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12 18  1  0     0  0
 13 12  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 13  2  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 21  2  0     0  0
 20  5  1  0     0  0
 21  9  1  0     0  0
 22 19  1  0     0  0
 23 13  1  0     0  0
 17 12  2  0     0  0
 10 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.2518119729938

><pIC50 value against TTDS00007>
6.2518119729938

$$$$

  CDK    9/16/09,9:47

 33 37  0  0  0  0  0  0  0  0999 V2000
   -5.6921   -0.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4162    1.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2009    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6836    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    2.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    1.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    2.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    2.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4491   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2326   -1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288   -1.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4399   -2.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8891   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9  5  2  0  0  0  0 
 18 20  1  0  0  0  0 
  3  4  2  0  0  0  0 
 20 21  2  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  4  1  0  0  0  0 
 24 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  4 27  1  0  0  0  0 
 28 29  2  0  0  0  0 
  5  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 28  1  0  0  0  0 
  9 28  1  0  0  0  0 
  3 10  1  0  0  0  0 
 30 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
9.15490195998574

><pIC50 value against TTDS00007>
8.52287874528034

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   -3.4639   -4.3416    0.0000 C   0  0
   -3.4651   -5.1690    0.0000 C   0  0
   -2.7503   -5.5819    0.0000 C   0  0
   -2.0338   -5.1685    0.0000 C   0  0
   -2.0367   -4.3380    0.0000 C   0  0
   -2.7521   -3.9289    0.0000 C   0  0
   -1.3238   -3.9228    0.0000 N   0  0
   -0.6078   -4.3326    0.0000 C   0  0
    0.1052   -3.9174    0.0000 N   0  0
   -0.6046   -5.1576    0.0000 O   0  0
   -4.1785   -3.9293    0.0000 C   0  0
   -4.1787   -3.1043    0.0000 F   0  0
   -4.8929   -4.3420    0.0000 F   0  0
   -4.8958   -3.5167    0.0000 F   0  0
    0.8212   -4.3272    0.0000 C   0  0
    0.8212   -5.1511    0.0000 C   0  0
    1.5363   -5.5608    0.0000 C   0  0
    2.2502   -5.1456    0.0000 C   0  0
    2.2445   -4.3163    0.0000 C   0  0
    1.5287   -3.9103    0.0000 C   0  0
    2.9519   -3.9000    0.0000 C   0  0
    3.6697   -4.3090    0.0000 C   0  0
    3.6526   -2.6590    0.0000 C   0  0
    2.9446   -3.0784    0.0000 N   0  0
    5.1628   -2.8085    0.0000 N   0  0
    4.3750   -3.0661    0.0000 C   0  0
    4.3778   -3.8956    0.0000 N   0  0
    5.1681   -4.1479    0.0000 C   0  0
    5.6512   -3.4736    0.0000 C   0  0
    3.6436   -1.8341    0.0000 N   0  0
    2.9247   -1.4293    0.0000 C   0  0
    2.9158   -0.6044    0.0000 C   0  0
    3.6275   -0.1854    0.0000 C   0  0
    3.6189    0.6388    0.0000 C   0  0
    2.8995    1.0444    0.0000 N   0  0
    2.1872    0.6197    0.0000 C   0  0
    2.1993   -0.2031    0.0000 C   0  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
  2  3  1  0
 21 22  2  0
 22 27  1  0
  1 11  1  0
 26 23  1  0
  5  6  2  0
 23 24  2  0
 24 21  1  0
 19 21  1  0
 26 27  1  0
 11 12  1  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 11 14  1  0
 25 26  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
  5  7  1  0
 23 30  1  0
  9 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
  7  8  1  0
 33 34  1  0
 16 17  1  0
 34 35  2  0
 35 36  1  0
 17 18  2  0
 36 37  2  0
 37 32  1  0
M  END

><pIC50 value against TTDS00008>
7.48148606012211

><pIC50 value against TTDS00007>
6.1266793981846

$$$$

          11280715472D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    2.7792    1.3583    0.0000 S   0  0  3  0  0  0           0  0  0
    0.6250   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7083   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -0.1167    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
    1.9542    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458    1.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4000    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1208    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4583    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2083    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7375    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6 10  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13 12  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 20  2  0     0  0
 17  8  2  0     0  0
 18 23  2  0     0  0
 19 13  1  0     0  0
 20 17  1  0     0  0
 21  1  1  0     0  0
 22 16  1  0     0  0
 23 19  1  0     0  0
 24 11  1  0     0  0
 25 26  1  0     0  0
 26 24  2  0     0  0
 27 31  2  0     0  0
 28 19  2  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31 28  1  0     0  0
 16  6  1  0     0  0
  7  4  2  0     0  0
 25 13  2  0     0  0
 27 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.11918640771921

><pIC50 value against TTDS00007>
6.01772876696043

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    4.4780  -19.8372    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3030  -19.8372    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5580  -19.0525    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8905  -18.5675    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2231  -19.0525    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7064  -20.5476    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5314  -20.5534    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8905  -17.7425    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2655  -18.6317    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9854  -19.0349    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2549  -17.8068    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9387  -21.2709    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9639  -17.3850    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6826  -17.7925    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3911  -17.3715    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3809  -16.5456    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6561  -16.1426    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9505  -16.5660    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5204  -21.9793    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9271  -22.6962    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7529  -22.7025    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1704  -21.9860    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7613  -21.2721    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6425  -15.3177    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3501  -14.8935    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0568  -14.4745    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9276  -14.1848    0.0000 F   0  0  0  0  0  0           0  0  0
    8.7755  -15.6004    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.32790214206428

><pIC50 value against TTDS00007>
5.68613277963085

$$$$

          11280715532D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.4239  -13.1697    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6368  -12.3712    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0094  -13.7553    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4353  -12.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0162  -12.7444    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8147  -12.5267    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0228  -11.7334    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4430  -11.1515    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6468  -11.3657    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3839  -16.7472    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3899  -17.5778    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1053  -17.9843    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0991  -16.3337    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0991  -15.5089    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8217  -16.7432    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8232  -17.5670    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6087  -17.8232    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0924  -17.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6068  -16.4876    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8587  -15.6982    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6658  -15.5321    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9218  -14.7470    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3670  -14.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5536  -14.3106    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3044  -15.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6179  -13.3443    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0657  -10.7858    0.0000 F   0  0  0  0  0  0           0  0  0
   10.3980  -13.1044    0.0000 C   0  0  0  0  0  0           0  0  0
  1  3  2  0     0  0
  2  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 16  2  0     0  0
 15 13  2  0     0  0
 13 10  1  0     0  0
 13 14  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 23 26  1  0     0  0
 26  1  1  0     0  0
  9 27  1  0     0  0
  1  2  1  0     0  0
  6 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00007>
8

$$$$

  SciTegic01161211252D

 32 36  0  0  0  0            999 V2000
   25.0309   -3.9885    0.0000 C   0  0
   24.2957   -3.6107    0.0000 C   0  0
   23.6005   -4.0542    0.0000 C   0  0
   22.8694   -3.6758    0.0000 C   0  0
   22.8295   -2.8542    0.0000 C   0  0
   23.5242   -2.4064    0.0000 C   0  0
   24.2552   -2.7850    0.0000 C   0  0
   22.1747   -4.1235    0.0000 C   0  0
   21.4437   -3.7450    0.0000 C   0  0
   20.8019   -4.2615    0.0000 N   0  0
   20.1116   -3.8131    0.0000 C   0  0
   20.3247   -3.0149    0.0000 C   0  0
   21.1498   -2.9745    0.0000 N   0  0
   19.9676   -0.8625    0.0000 C   0  0
   20.3626   -1.5876    0.0000 C   0  0
   19.9296   -2.2898    0.0000 C   0  0
   19.1065   -2.2706    0.0000 C   0  0
   19.4083   -4.2440    0.0000 C   0  0
   19.4305   -5.0699    0.0000 N   0  0
   18.7271   -5.5008    0.0000 C   0  0
   18.0014   -5.1060    0.0000 C   0  0
   17.9792   -4.2801    0.0000 C   0  0
   18.6826   -3.8491    0.0000 C   0  0
   18.7153   -1.5483    0.0000 C   0  0
   19.1436   -0.8390    0.0000 C   0  0
   18.7437   -0.1156    0.0000 N   0  0
   17.9155   -0.1002    0.0000 C   0  0
   17.4890   -0.8141    0.0000 C   0  0
   17.8914   -1.5347    0.0000 C   0  0
   18.7482   -6.3255    0.0000 C   0  0
   25.0711   -4.8125    0.0000 O   0  0
   25.7243   -3.5417    0.0000 N   0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  9 13  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 24  1  0
 14 25  1  0
 12 16  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 11 18  1  0
  8  9  1  0
  4  8  1  0
  1  2  1  0
 24 25  1  0
  2  3  1  0
 25 26  2  0
  3  4  2  0
 26 27  1  0
  4  5  1  0
 27 28  2  0
  5  6  2  0
 28 29  1  0
 29 24  2  0
  6  7  1  0
 20 30  1  0
  2  7  2  0
  1 31  2  0
  9 10  1  0
  1 32  1  0
M  END

><pIC50 value against TTDS00008>
5.65757731917779

><pIC50 value against TTDS00007>
5.67778070526608

$$$$

  SciTegic          2D

 28 30  0  0  0  0            999 V2000
    2.8579    4.1250    0.0000 C   0  0
    2.8579    3.3000    0.0000 C   0  0
    2.1434    2.8875    0.0000 N   0  0
    1.4289    3.3000    0.0000 C   0  0
    0.7145    2.8875    0.0000 C   0  0
    2.1434    2.0625    0.0000 S   0  0
    1.3184    2.0625    0.0000 O   0  0
    2.9684    2.0625    0.0000 O   0  0
    2.1434    1.2375    0.0000 C   0  0
    2.8579    0.8250    0.0000 C   0  0
    2.8579    0.0000    0.0000 C   0  0
    2.1434   -0.4125    0.0000 C   0  0
    2.1434   -1.2375    0.0000 O   0  0
    2.8579   -1.6500    0.0000 C   0  0
    1.4289    0.0000    0.0000 C   0  0
    0.7145   -0.4125    0.0000 N   0  0
    0.7145   -1.2375    0.0000 C   0  0
    1.3819   -1.7224    0.0000 N   0  0
    1.1270   -2.5070    0.0000 C   0  0
    0.3020   -2.5070    0.0000 C   0  0
    0.0470   -1.7224    0.0000 O   0  0
   -0.1830   -3.1745    0.0000 C   0  0
    0.1526   -3.9282    0.0000 C   0  0
   -0.3323   -4.5956    0.0000 C   0  0
   -1.1528   -4.5094    0.0000 C   0  0
   -1.4884   -3.7557    0.0000 C   0  0
   -1.0034   -3.0882    0.0000 C   0  0
    1.4289    0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 17 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 22 27  1  0
 15 28  2  0
  9 28  1  0
M  END

><pIC50 value against TTDS00008>
7.63827216398241

><pIC50 value against TTDS00007>
5.88272870434424

$$$$

          11280715132D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
    4.9875   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7750   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5500   -5.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  9  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  3  1  0     0  0
 11  6  1  0     0  0
 12 16  2  0     0  0
 13 17  1  0     0  0
 14 20  2  0     0  0
 15 18  1  0     0  0
 16 21  1  0     0  0
 17 19  2  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 11  1  0     0  0
 21 11  2  0     0  0
  8  5  2  0     0  0
  7  6  2  0     0  0
 15 13  2  0     0  0
 14 12  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.64975198166584

><pIC50 value against TTDS00007>
6.20620961530918

$$$$

          11280715332D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.5167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2750   -5.4000    0.0000 S   0  0  0  0  0  0           0  0  0
    7.0542   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3750   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -1.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4417   -3.7792    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 11  2  0     0  0
  9  4  1  0     0  0
 10 22  1  0     0  0
 11  5  1  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14 17  1  0     0  0
 15 12  2  0     0  0
 16 13  2  0     0  0
 17 10  2  0     0  0
 18  8  1  0     0  0
 19 10  1  0     0  0
 20 19  2  0     0  0
 21  9  2  0     0  0
 22 18  1  0     0  0
 23 25  2  0     0  0
 24 12  1  0     0  0
 25 21  1  0     0  0
 26 11  1  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
  8  7  1  0     0  0
  6 16  1  0     0  0
 15 23  1  0     0  0
 14 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00007>
6.09691001300806

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDS00007>
6.62708799702989

$$$$

          02180811102D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -5.2292  -16.0375    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4042  -16.0375    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.1474  -15.2534    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8167  -14.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4817  -15.2534    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9201  -16.7055    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2565  -17.4588    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7723  -18.1268    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3624  -14.9996    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7501  -15.5524    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1898  -14.1928    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4048  -13.9390    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7942  -14.4932    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0098  -14.2399    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8366  -13.4324    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4539  -12.8786    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2358  -13.1348    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1134  -18.8772    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6300  -19.5448    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8085  -19.4599    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4728  -18.7016    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9582  -18.0372    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0519  -13.1775    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5611  -13.7296    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1196  -12.3705    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
  8 18  2  0     0  0
  3  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22  8  1  0     0  0
  9 11  1  0     0  0
 15 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.27572413039921

><pIC50 value against TTDS00007>
6.35654732351381

$$$$

          11280715472D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    5.6917   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2625   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625   -1.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -0.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3625   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9750   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625    1.1833    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4000    1.1833    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9542   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -2.1167    0.0000 C   0  0  3  0  0  0           0  0  0
   10.6875   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1458   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.5250    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  4  1  0     0  0
  6  2  1  0     0  0
  7 12  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12 11  2  0     0  0
 13 18  1  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17  8  1  0     0  0
 18 19  2  0     0  0
 19 11  1  0     0  0
 20 16  2  0     0  0
 21 15  2  0     0  0
 22  4  1  0     0  0
 23 16  1  0     0  0
 24 15  1  0     0  0
 25 29  1  0     0  0
 26 13  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 30  1  0     0  0
 35 29  1  0     0  0
 36 35  1  0     0  0
  6  5  2  0     0  0
 17  9  2  0     0  0
 13  7  2  0     0  0
 36 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.33724216831843

><pIC50 value against TTDS00007>
7.33724216831843

$$$$

  CDK    9/16/09,9:51

 46 51  0  0  0  0  0  0  0  0999 V2000
   11.9806   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794   -1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6924   -2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4087   -1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4098   -1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1257   -2.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8411   -1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8361   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1196   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1148    0.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5394    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2512    0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2470    1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5251    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8163    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5413   -0.7137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9586    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6718    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3830    1.7763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3777    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6553    3.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9470    2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6747    0.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0887    3.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8068    2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8109    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5280    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2401    1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2306    2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5129    3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2657   -0.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2642   -2.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5502   -1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1002    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9586    1.3973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351   -2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1212   -1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060   -2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   -1.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828   -2.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773   -3.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6912   -3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104   -3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 19  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  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 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  1 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 12  1  0  0  0  0 
 21 37  1  0  0  0  0 
  5  4  2  0  0  0  0 
 30 38  1  0  0  0  0 
 13 18  1  0  0  0  0 
 36 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  1  0  0  0  0 
 15 19  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 41 46  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.85698519974591

><pIC50 value against TTDS00007>
7.34678748622466

$$$$

          11280715532D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
   13.7254  -10.3766    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7242  -11.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4371  -11.6170    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4351   -9.9637    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1533  -10.3726    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1538  -11.1996    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9406  -11.4547    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9397  -10.1165    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4206  -10.7840    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2040  -10.5329    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2073   -9.7102    0.0000 N   0  0  0  0  0  0           0  0  0
   16.4259   -9.4530    0.0000 N   0  0  0  0  0  0           0  0  0
   17.8695  -11.0205    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8639  -11.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6474  -12.0997    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1351  -11.4342    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6527  -10.7649    0.0000 S   0  0  0  0  0  0           0  0  0
   19.9601  -11.4374    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0091  -11.6156    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2976  -11.1951    0.0000 N   0  0  3  0  0  0           0  0  0
   12.2966  -10.3772    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5812   -9.9575    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8693  -10.3666    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8653  -11.1916    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5795  -11.6058    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1562   -9.9516    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3698  -12.1535    0.0000 N   0  0  3  0  0  0           0  0  0
   21.1948  -12.1567    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6044  -12.8728    0.0000 N   0  0  0  0  0  0           0  0  0
   21.6100  -11.4439    0.0000 O   0  0  0  0  0  0           0  0  0
   22.4294  -12.8760    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8376  -13.5926    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6619  -13.5963    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0779  -12.8828    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6638  -12.1644    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8409  -12.1643    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0712  -14.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9544  -12.8663    0.0000 O   0  0  0  0  0  0           0  0  0
   19.1294  -12.8631    0.0000 C   0  0  0  0  0  0           0  0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 27 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.58670023591875

><pIC50 value against TTDS00007>
5.86934465097797

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
8.92081875395237

><pIC50 value against TTDS00007>
7.72124639904717

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.7292   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0125   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8750   -5.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0125   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625    0.5958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3000   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.3667    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  3  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 12  2  0     0  0
 10 23  1  0     0  0
 11  7  1  0     0  0
 12  2  1  0     0  0
 13 18  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20  6  1  0     0  0
 21  9  1  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
  6  5  2  0     0  0
 13 19  1  0     0  0
 21 20  2  0     0  0
 10 22  2  0     0  0
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDS00007>
6.32790214206428

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.7833   -0.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0708   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5000    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.7708    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0667   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.6458    1.5958    0.0000 Cl  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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 16  2  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 19 17  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.33724216831843

><pIC50 value against TTDS00007>
5.33724216831843

$$$$

  CDK    9/16/09,10:1

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.1905   -8.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -7.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -7.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682   -6.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0745   -6.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -6.9601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -6.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2198   -6.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398   -6.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   -6.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8861   -5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4757   -4.8139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6492   -4.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310   -5.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6463   -5.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -4.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623   -4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -5.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119   -4.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295   -4.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693   -3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4753   -2.6503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829   -3.7776    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559   -2.9541    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   -8.4421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326   -8.9073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27  1  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 26  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 15  2  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 16 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 16 21  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 24  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.36653154442041

><pIC50 value against TTDS00007>
6.72124639904717

$$$$

  SciTegic12011113442D

 37 41  0  0  0  0            999 V2000
    1.4982    0.4104    0.0000 C   0  0
    1.4972   -0.4189    0.0000 C   0  0
    2.2140   -0.8362    0.0000 C   0  0
    2.9320   -0.4185    0.0000 C   0  0
    2.9297    0.4133    0.0000 C   0  0
    2.2125    0.8210    0.0000 C   0  0
    3.6453    0.8280    0.0000 C   0  0
    4.4026    0.4998    0.0000 C   0  0
    4.9517    1.1175    0.0000 C   0  0
    4.5370    1.8331    0.0000 N   0  0
    3.7283    1.6553    0.0000 N   0  0
    5.7750    1.0345    0.0000 N   0  0
    6.1163    0.2795    0.0000 C   0  0
    5.6310   -0.3923    0.0000 O   0  0
    6.9405    0.2814    0.0000 C   0  0
    7.3507   -0.4343    0.0000 C   0  0
    8.1741   -0.4328    0.0000 C   0  0
    8.5871    0.2829    0.0000 C   0  0
    8.1673    0.9985    0.0000 C   0  0
    7.3453    0.9936    0.0000 C   0  0
    0.7851    0.8236    0.0000 N   0  0
    0.0708    0.4126    0.0000 S   0  0
   -0.6423    0.8257    0.0000 C   0  0
   -0.6386    1.6488    0.0000 C   0  0
   -1.3508    2.0618    0.0000 C   0  0
   -2.0662    1.6509    0.0000 C   0  0
   -2.0648    0.8225    0.0000 C   0  0
   -1.3520    0.4131    0.0000 C   0  0
    0.4799   -0.2979    0.0000 O   0  0
   -0.3442   -0.2979    0.0000 O   0  0
    9.4113    0.2857    0.0000 N   0  0
    9.8233   -0.4308    0.0000 C   0  0
   10.6438   -0.4299    0.0000 C   0  0
   11.0573    0.2834    0.0000 N   0  0
   10.6439    0.9975    0.0000 C   0  0
    9.8172    0.9982    0.0000 C   0  0
   11.8814    0.2832    0.0000 C   0  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDS00007>
6.67778070526608

$$$$

          11280715472D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.6417    1.4083    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.1333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8500   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    1.6333    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8167    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3708    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3500    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6833    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9375   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6 10  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11 13  1  0     0  0
 12  4  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 15 18  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 11  2  0     0  0
 19 23  2  0     0  0
 20 11  1  0     0  0
 21 20  2  0     0  0
 22  8  2  0     0  0
 23 22  1  0     0  0
 24  1  1  0     0  0
 25 19  1  0     0  0
 26 12  1  0     0  0
 27 28  1  0     0  0
 28 26  2  0     0  0
 29 25  1  0     0  0
 30 24  1  0     0  0
 19  6  1  0     0  0
  7  4  2  0     0  0
 27 13  2  0     0  0
 15 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDS00007>
6.85387196432176

$$$$

          02180811102D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   12.6019   -7.1534    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8588   -6.3690    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1892   -5.8820    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0862   -7.8218    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7496   -8.5754    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2341   -9.2437    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6442   -6.1150    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2568   -6.6681    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8168   -5.3079    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6022   -5.0539    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2131   -5.6084    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9979   -5.3550    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1712   -4.5471    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5536   -3.9930    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7713   -4.2493    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8928   -9.9945    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3764  -10.6624    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1983  -10.5775    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5342   -9.8188    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0486   -9.1541    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7778   -7.1531    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5241   -6.3700    0.0000 N   0  0  0  0  0  0           0  0  0
   16.9563   -4.2921    0.0000 Cl  0  0  0  0  0  0           0  0  0
 10 11  2  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  1  2  1  0     0  0
 12 13  2  0     0  0
  5  6  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  2  7  1  0     0  0
  6 16  2  0     0  0
  3 22  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
 21  1  1  0     0  0
 18 19  1  0     0  0
  7  9  1  0     0  0
 19 20  2  0     0  0
 20  6  1  0     0  0
  1  4  1  0     0  0
  9 10  1  0     0  0
 21 22  2  0     0  0
 13 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.19382002601611

><pIC50 value against TTDS00007>
6.05060999335509

$$$$

          11280715532D 1   1.00000     0.00000     0

 40 46  0     0  0            999 V2000
   -2.3530   -3.8319    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3543   -4.6596    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6412   -5.0725    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6432   -3.4191    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9251   -3.8280    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9245   -4.6550    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1377   -4.9101    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1386   -3.5719    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3423   -4.2394    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1258   -3.9883    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1291   -3.1655    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3476   -2.9083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7914   -4.4759    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7858   -5.2971    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5695   -5.5552    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0571   -4.8897    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5748   -4.2203    0.0000 S   0  0  0  0  0  0           0  0  0
    3.8822   -4.8929    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0694   -5.0711    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7810   -4.6505    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7820   -3.8326    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4975   -3.4128    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2095   -3.8219    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.2133   -4.6470    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4991   -5.0613    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9225   -3.4070    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2919   -5.6090    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1169   -5.6122    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5267   -6.3284    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5322   -4.8994    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3518   -6.3316    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7599   -7.0483    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5842   -7.0519    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0004   -6.3384    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5862   -5.6199    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7632   -5.6198    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9936   -7.7682    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8766   -6.3219    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1639   -6.7309    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8767   -7.1462    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 27 38  1  0     0  0
 39 38  1  0     0  0
 40 39  1  0     0  0
 38 40  1  0     0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.67778070526608

><pIC50 value against TTDS00007>
7.42021640338319

$$$$

          11280715332D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.5167   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0542   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -4.3750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5625   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -1.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -3.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9625   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -1.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8792   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -4.6792    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  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 24  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 28  1  0     0  0
 18 20  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 10  1  0     0  0
 23 18  1  0     0  0
 24 31  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 30 21  1  0     0  0
 31 32  1  0     0  0
 32 29  1  0     0  0
 10  7  1  0     0  0
  6 15  1  0     0  0
 18 13  1  0     0  0
 17 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00007>
6.52287874528034

$$$$

  CDK    9/16/09,9:49

 28 32  0  0  0  0  0  0  0  0999 V2000
   15.2167    1.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9328    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9299    3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2149    3.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5023    2.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4989    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7100    3.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2256    2.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7160    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3213    1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4970    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7521    0.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0704    2.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2470    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8527    1.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2880    0.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1101    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5441   -0.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3297   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9000   -0.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9460   -1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1241   -1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6888   -0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8873   -1.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272   -1.8873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5916   -2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  6  1  0  0  0  0 
 20 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 25  2  0  0  0  0 
  5  6  2  0  0  0  0 
 24 23  2  0  0  0  0 
 23 20  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.92081875395237

><pIC50 value against TTDS00007>
6.33724216831843

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   -3.3828  -24.7919    0.0000 C   0  0
   -3.3840  -25.6203    0.0000 C   0  0
   -2.6704  -26.0337    0.0000 C   0  0
   -1.9503  -25.6198    0.0000 C   0  0
   -1.9535  -24.7879    0.0000 C   0  0
   -2.6724  -24.3788    0.0000 C   0  0
   -2.6762  -23.5530    0.0000 N   0  0
   -1.9630  -23.1367    0.0000 C   0  0
   -1.9668  -22.3109    0.0000 O   0  0
   -1.2459  -23.5463    0.0000 N   0  0
   -0.5327  -23.1301    0.0000 C   0  0
    0.1815  -23.5406    0.0000 C   0  0
    0.8942  -23.1250    0.0000 C   0  0
    0.8907  -22.2985    0.0000 C   0  0
    0.1687  -21.8891    0.0000 C   0  0
   -0.5411  -22.3069    0.0000 C   0  0
   -2.6717  -26.8559    0.0000 C   0  0
   -2.0050  -28.0139    0.0000 S   0  0
   -1.9178  -27.1928    0.0000 C   0  0
   -2.8131  -28.1846    0.0000 C   0  0
   -3.2202  -27.4709    0.0000 C   0  0
   -4.0401  -27.4676    0.0000 C   0  0
   -4.4537  -28.1773    0.0000 N   0  0
   -4.0416  -28.8918    0.0000 C   0  0
   -3.2231  -28.8915    0.0000 N   0  0
   -4.4500  -26.7507    0.0000 N   0  0
    1.6111  -23.5349    0.0000 C   0  0
  1  2  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00007>
8.69897000433602

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.4792  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125  -15.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917  -16.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292  -16.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000  -15.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167  -16.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9625  -17.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -14.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042  -17.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3625  -19.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5250  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417  -15.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -17.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9750  -14.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0292  -16.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8792  -19.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667  -18.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625  -14.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9250  -18.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250  -16.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042  -18.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8875  -18.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -19.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417  -19.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042  -16.9625    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  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 22  1  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 29  1  0     0  0
 23 28  1  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 12  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 11 10  1  0     0  0
 17  9  1  0     0  0
 14 18  2  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

          11280715502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   13.7942  -21.0248    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6193  -21.0248    0.0000 S   0  0  0  0  0  0           0  0  0
   14.8762  -20.2405    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2067  -19.7537    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5416  -20.2405    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2055  -18.9285    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9195  -18.5148    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6613  -19.9866    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2737  -20.5396    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8340  -19.1798    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9183  -17.6897    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1011  -21.3465    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3141  -21.5956    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1413  -22.4017    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7541  -22.9557    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5425  -22.6979    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7116  -21.8925    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9146  -16.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1982  -16.4598    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2026  -17.2828    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6304  -16.4541    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6295  -17.2764    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3401  -17.6865    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0521  -17.2754    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0490  -16.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3377  -16.0435    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5362  -23.7502    0.0000 C   0  0  3  0  0  0           0  0  0
   15.3195  -24.5463    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7402  -23.5328    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3324  -23.9667    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  2  3  1  0     0  0
 15 16  2  0     0  0
  3  8  1  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
 11 22  2  0     0  0
  3  4  2  0     0  0
 21 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 11  1  0     0  0
  8 10  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  7 11  1  0     0  0
 22 23  1  0     0  0
  1  2  1  0     0  0
 23 24  2  0     0  0
  9 12  1  0     0  0
 24 25  1  0     0  0
  4  6  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 15 27  1  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.60032627851896

><pIC50 value against TTDS00007>
5.26280735729526

$$$$

          05080814032D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    8.0610  -22.0217    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0599  -22.8487    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7743  -23.2612    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7725  -21.6091    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875  -22.0181    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4877  -22.8487    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2778  -23.1051    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2774  -21.7612    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7671  -22.4368    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5610  -22.1798    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5619  -21.3452    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7685  -21.0867    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2299  -22.6644    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2290  -23.4889    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0129  -23.7446    0.0000 S   0  0  0  0  0  0           0  0  0
   13.4984  -23.0779    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0143  -22.4104    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7745  -24.0858    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0606  -24.4983    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0608  -25.3228    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3463  -24.0862    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6323  -24.4987    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9181  -24.0866    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 19 21  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.15490195998574

><pIC50 value against TTDS00007>
7.52287874528034

$$$$

  SciTegic10121214042D

 31 34  0  0  0  0            999 V2000
    3.0422  -19.4792    0.0000 C   0  0
    3.7526  -19.0609    0.0000 C   0  0
    3.0422  -20.3042    0.0000 C   0  0
    3.7469  -18.2359    0.0000 N   0  0
    2.3261  -19.0667    0.0000 C   0  0
    4.4687  -19.4620    0.0000 N   0  0
    2.3261  -20.7167    0.0000 C   0  0
    1.6156  -20.3042    0.0000 C   0  0
    4.4573  -17.8120    0.0000 C   0  0
    1.6156  -19.4792    0.0000 C   0  0
    4.4401  -16.9870    0.0000 C   0  0
    3.7526  -20.7167    0.0000 N   0  0
   -0.5328  -23.1859    0.0000 N   0  0
    5.1448  -16.5745    0.0000 C   0  0
    4.4745  -20.2984    0.0000 C   0  0
    0.8995  -20.7167    0.0000 O   0  0
    5.1734  -18.2245    0.0000 C   0  0
    0.1891  -22.7734    0.0000 C   0  0
    5.8667  -16.9812    0.0000 C   0  0
    0.1776  -21.9542    0.0000 C   0  0  2  0  0  0
    0.8995  -21.5417    0.0000 C   0  0
    3.7183  -16.5917    0.0000 F   0  0
    5.8781  -17.8062    0.0000 C   0  0
    0.8995  -19.0667    0.0000 O   0  0
    6.5886  -16.5573    0.0000 Br  0  0
   -1.2489  -22.7620    0.0000 C   0  0
   -0.5442  -24.0109    0.0000 C   0  0
   -1.2489  -21.9370    0.0000 C   0  0
   -0.5270  -21.5359    0.0000 C   0  0
    0.1891  -19.4792    0.0000 C   0  0
    0.4624  -21.1799    0.0000 H   0  0
  2  1  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  2  2  0
  7  3  2  0
  8 10  2  0
  9  4  1  0
 10  5  1  0
 11  9  1  0
 12  3  1  0
 13 18  1  0
 14 11  2  0
 15 12  2  0
 16  8  1  0
 17  9  2  0
 18 20  1  0
 19 23  2  0
 20 21  1  1
 21 16  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 19  1  0
 26 28  1  0
 27 13  1  0
 28 29  1  0
 29 20  1  0
 30 24  1  0
  8  7  1  0
 15  6  1  0
 14 19  1  0
 13 26  1  0
 20 31  1  6
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

  SciTegic          2D

 32 35  0  0  0  0            999 V2000
    4.8946    2.0009    0.0000 C   0  0
    4.1801    1.5884    0.0000 C   0  0
    4.1801    0.7634    0.0000 S   0  0
    3.3551    0.7634    0.0000 O   0  0
    5.0051    0.7634    0.0000 O   0  0
    4.1801   -0.0616    0.0000 C   0  0
    4.8946   -0.4741    0.0000 C   0  0
    4.8946   -1.2991    0.0000 C   0  0
    4.1801   -1.7116    0.0000 C   0  0
    4.1801   -2.5366    0.0000 O   0  0
    4.8946   -2.9491    0.0000 C   0  0
    3.4656   -1.2991    0.0000 C   0  0
    2.7512   -1.7116    0.0000 N   0  0
    2.7512   -2.5366    0.0000 C   0  0
    3.4186   -3.0215    0.0000 N   0  0
    3.1637   -3.8062    0.0000 C   0  0
    2.3387   -3.8062    0.0000 C   0  0
    2.0837   -3.0215    0.0000 O   0  0
    1.8538   -4.4736    0.0000 C   0  0
    2.1893   -5.2273    0.0000 C   0  0
    1.7044   -5.8947    0.0000 C   0  0
    0.8839   -5.8085    0.0000 C   0  0
    0.5484   -5.0548    0.0000 C   0  0
    1.0333   -4.3874    0.0000 C   0  0
   -0.2721   -4.9686    0.0000 C   0  0
   -0.7571   -5.6360    0.0000 C   0  0
   -1.5775   -5.5498    0.0000 C   0  0
   -1.9131   -4.7961    0.0000 C   0  0
   -1.4282   -4.1286    0.0000 C   0  0
   -0.6077   -4.2149    0.0000 C   0  0
   -0.1228   -3.5474    0.0000 F   0  0
    3.4656   -0.4741    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 14 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 25 30  1  0
 30 31  1  0
 12 32  2  0
  6 32  1  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00007>
7.39794000867204

$$$$

          11280715502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -3.6663  -14.7152    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8392  -14.7152    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5830  -13.9287    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2507  -13.4390    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9183  -13.9287    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7960  -13.6758    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1267  -14.1606    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4560  -13.6777    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7093  -12.8904    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5365  -12.8893    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3305  -13.9331    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3520  -15.3858    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5256  -15.3844    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1182  -16.0994    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9472  -13.3790    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2519  -12.6118    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7318  -13.6402    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3438  -13.0870    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1741  -12.2765    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3826  -12.0223    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7740  -12.5731    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3062  -17.5288    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1091  -16.8135    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2999  -16.1020    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1299  -17.5237    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5328  -16.8079    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7856  -11.7257    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1265  -13.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7103  -14.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9199  -13.5512    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5333  -12.6243    0.0000 F   0  0  0  0  0  0           0  0  0
 11 15  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 14 26  2  0     0  0
  3  6  1  0     0  0
 25 22  2  0     0  0
  5  1  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
  6  7  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 19 27  1  0     0  0
 12 13  1  0     0  0
 18 28  1  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 28 30  1  0     0  0
  2  3  2  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.36653154442041

><pIC50 value against TTDS00007>
6.29242982390206

$$$$

          11280715492D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
    5.9240  -12.3528    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6391  -11.9414    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3530  -12.3551    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6404  -11.1164    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0681  -11.9437    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7819  -12.3573    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4970  -11.9459    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2108  -12.3595    0.0000 C   0  0  3  0  0  0           0  0  0
   10.9665  -12.0289    0.0000 S   0  0  0  0  0  0           0  0  0
   11.5176  -12.6428    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2973  -13.1838    0.0000 C   0  0  3  0  0  0           0  0  0
   11.1017  -13.3588    0.0000 C   0  0  3  0  0  0           0  0  0
   11.1839  -14.1779    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4302  -14.5093    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8823  -13.8948    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2549  -15.3154    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2081  -12.3610    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9245  -11.9477    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9216  -11.1172    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2063  -10.7080    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5068  -11.9482    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5044  -11.1226    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2171  -10.7096    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9326  -11.1211    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9309  -11.9498    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2176  -12.3590    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2158   -9.8846    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9296   -9.4709    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9258   -8.6450    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6388   -8.2314    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3549   -8.6428    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3536   -9.4721    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6401   -9.8819    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0693   -8.2301    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.2100   -8.2348    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6324  -10.7033    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6293   -9.8783    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6372  -12.3595    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3510  -11.9459    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0661  -12.3573    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7800  -11.9437    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4951  -12.3551    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2089  -11.9414    0.0000 C   0  0  0  0  0  0           0  0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
 21 22  1  0     0  0
 11 12  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 23 24  2  0     0  0
  5  6  1  0     0  0
 24 25  1  0     0  0
  1  2  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  6  7  1  0     0  0
 23 27  1  0     0  0
  2  4  2  0     0  0
 27 28  1  0     0  0
 12 13  1  0     0  0
 28 29  2  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
 15 11  1  0     0  0
 31 32  1  0     0  0
  7  8  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 14 16  2  0     0  0
 31 34  1  0     0  0
  8  9  1  0     0  0
 29 35  1  0     0  0
 21 17  2  0     0  0
 36 37  1  0     0  0
 19 36  1  0     0  0
 17 18  1  0     0  0
  3  5  1  0     0  0
 38 39  1  0     0  0
 18 38  1  0     0  0
 18 19  2  0     0  0
 39 40  1  0     0  0
  9 10  1  0     0  0
 40 41  1  0     0  0
 19 20  1  0     0  0
 41 42  1  0     0  0
 20 22  2  0     0  0
 42 43  1  0     0  0
 43  1  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.82390874094432

><pIC50 value against TTDS00007>
5.72124639904717

$$$$

  SciTegic01161211243D

 38 42  0  0  0  0            999 V2000
    9.7204  -10.5559    0.0000 C   0  0
    9.7191  -11.3789    0.0000 C   0  0
   10.4351  -11.7896    0.0000 C   0  0
   10.4332  -10.1408    0.0000 C   0  0
   11.1454  -10.5519    0.0000 C   0  0
   11.1457  -11.3789    0.0000 C   0  0
   11.9338  -11.6313    0.0000 N   0  0
   12.4163  -10.9695    0.0000 C   0  0
   11.9332  -10.2992    0.0000 C   0  0
   13.2413  -10.9736    0.0000 O   0  0
   12.1881   -9.5084    0.0000 C   0  0
   11.6327   -8.8925    0.0000 C   0  0
   11.8881   -8.1111    0.0000 C   0  0
   11.3291   -7.5000    0.0000 C   0  0
   10.5268   -7.6747    0.0000 C   0  0
   10.2733   -8.4574    0.0000 C   0  0
   10.8253   -9.0738    0.0000 C   0  0
   12.9937   -9.3379    0.0000 N   0  0
   13.2484   -8.5471    0.0000 C   0  0
   14.0443   -8.3744    0.0000 C   0  0
   14.2991   -7.5844    0.0000 C   0  0
   13.7479   -6.9720    0.0000 C   0  0
   12.9385   -7.1551    0.0000 C   0  0
   12.6876   -7.9359    0.0000 C   0  0
    9.0037  -11.7896    0.0000 C   0  0
    8.2879  -11.3797    0.0000 O   0  0
    9.0041  -12.6146    0.0000 O   0  0
    8.2875  -10.5546    0.0000 C   0  0
   13.9976   -6.1885    0.0000 N   0  0
   14.8022   -6.0084    0.0000 C   0  0
   13.4428   -5.5762    0.0000 C   0  0
   15.3615   -6.6206    0.0000 C   0  0
   15.0519   -5.2248    0.0000 O   0  0
   16.1661   -6.4449    0.0000 N   0  0
   16.7819   -6.9907    0.0000 C   0  0
   17.4948   -6.5756    0.0000 N   0  0
   17.3191   -5.7666    0.0000 C   0  0
   16.4983   -5.6844    0.0000 C   0  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 29 31  1  0
 14 15  2  0
 30 32  1  0
  5  4  2  0
 30 33  2  0
 15 16  1  0
 32 34  1  0
 34 35  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 34  1  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDS00007>
7.25963731050576

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    7.0042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2875   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7167   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0042   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8625   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2875   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.0083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5750   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -6.2000    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  6  1  0     0  0
  5  4  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 21  1  0     0  0
 10 23  1  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13 18  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20  6  1  0     0  0
 21 20  2  0     0  0
 22 24  1  0     0  0
 23 25  2  0     0  0
 24 14  2  0     0  0
 25 14  1  0     0  0
  9 12  2  0     0  0
  5  3  1  0     0  0
 13 19  1  0     0  0
 10 22  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.21467016498923

><pIC50 value against TTDS00007>
6.63827216398241

$$$$

          11280715512D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    7.1719  -22.4003    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9983  -22.4003    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2543  -21.6146    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5872  -21.1253    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9202  -21.6146    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0403  -21.3619    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7090  -21.8462    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3791  -21.3638    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1261  -20.5773    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2997  -20.5762    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1650  -21.6190    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4850  -23.0702    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3106  -23.0689    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7176  -23.7832    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7809  -21.0654    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5859  -20.2990    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5648  -21.3264    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1762  -20.7737    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0067  -19.9640    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2161  -19.7101    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6079  -20.2603    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5288  -25.2112    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9438  -24.4966    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5351  -23.7858    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7058  -25.2061    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3034  -24.4910    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6177  -19.4137    0.0000 Br  0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 11 15  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 14 26  2  0     0  0
  3  6  1  0     0  0
 25 22  2  0     0  0
  5  1  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
  6  7  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 19 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.13667713987954

><pIC50 value against TTDS00007>
5.83268266525182

$$$$

          11280715502D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -3.2532   -7.0548    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4264   -7.0548    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1704   -6.2687    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8378   -5.7792    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5050   -6.2687    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3838   -6.0159    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7148   -6.5004    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0445   -6.0178    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2976   -5.2309    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1244   -5.2298    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417   -6.2731    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9395   -7.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1135   -7.7236    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7063   -8.4383    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3580   -5.7193    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8390   -4.9525    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1423   -5.9803    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7540   -5.4274    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5843   -4.6173    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7933   -4.3633    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1849   -4.9138    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1053   -9.8670    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5204   -9.1520    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1116   -8.4409    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7180   -9.8619    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1207   -9.1464    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1955   -4.0668    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5362   -5.6820    0.0000 Cl  0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 11 15  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 14 26  2  0     0  0
  3  6  1  0     0  0
 25 22  2  0     0  0
  5  1  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
  6  7  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 19 27  1  0     0  0
 12 13  1  0     0  0
 18 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDS00007>
6.30980391997149

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   13.5417  -11.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0542  -11.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667  -14.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1542  -14.7500    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5417  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4542  -13.8250    0.0000 N   0  0  3  0  0  0           0  0  0
   14.0500  -10.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0167  -11.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5792  -11.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0167  -12.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5667  -10.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042  -11.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417  -14.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5042  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9375  -14.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5542   -9.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0625  -12.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0750   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5792  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0917  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4625  -13.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6000   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0292   -9.3250    0.0000 F   0  0  0  0  0  0           0  0  0
   11.9792  -12.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792  -11.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1167   -9.3042    0.0000 Br  0  0  0  0  0  0           0  0  0
   11.9792  -12.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4667  -11.4292    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  3  2  0     0  0
  5  1  1  0     0  0
  6 21  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 15  2  0     0  0
 14 12  2  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18 16  2  0     0  0
 19 17  2  0     0  0
 20 11  2  0     0  0
 21 28  1  0     0  0
 22 25  2  0     0  0
 23 16  1  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 12  1  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 10 14  1  0     0  0
 19  9  1  0     0  0
 18 22  1  0     0  0
  4 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDS00007>
7.30102999566398

$$$$

          11280715462D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    1.9750   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9750    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6083   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1750   -3.7417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8417    0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042    3.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6000   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  6  2  0     0  0
 11 15  1  0     0  0
 12 10  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  9  2  0     0  0
 16 17  1  0     0  0
 17 14  2  0     0  0
 18 13  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 12  1  0     0  0
 22 28  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 22  1  0     0  0
 28 32  1  0     0  0
 29 21  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 26  1  0     0  0
 35 27  1  0     0  0
 36 25  1  0     0  0
  9  6  1  0     0  0
 18 16  2  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.33724216831843

><pIC50 value against TTDS00007>
6.27572413039921

$$$$

  SciTegic01161211222D

 41 46  0  0  0  0            999 V2000
    4.7031    1.3210    0.0000 C   0  0
    4.7020    0.4935    0.0000 C   0  0
    5.4169    0.0806    0.0000 C   0  0
    6.1333    0.4940    0.0000 C   0  0
    6.1305    1.3246    0.0000 C   0  0
    5.4151    1.7337    0.0000 C   0  0
    3.9871    0.0816    0.0000 C   0  0
    3.2729    0.4946    0.0000 F   0  0
    3.9864   -0.7435    0.0000 F   0  0
    3.7742    0.8787    0.0000 F   0  0
    6.8486    0.0826    0.0000 N   0  0
    7.5624    0.4962    0.0000 C   0  0
    7.5611    1.3213    0.0000 O   0  0
    8.2776    0.0848    0.0000 N   0  0
    8.2789   -0.7403    0.0000 C   0  0
    8.9914    0.4985    0.0000 C   0  0
    9.7066    0.0871    0.0000 C   0  0
    9.7944   -0.7314    0.0000 C   0  0
   10.6018   -0.9017    0.0000 C   0  0
   11.0132   -0.1864    0.0000 C   0  0
   10.4601    0.4257    0.0000 S   0  0
   11.8335   -0.0938    0.0000 C   0  0
   13.0522    0.4512    0.0000 N   0  0
   12.2448    0.6214    0.0000 N   0  0
   13.1398   -0.3692    0.0000 C   0  0
   12.3896   -0.7068    0.0000 C   0  0
   12.4788   -1.5246    0.0000 C   0  0
   13.6925   -0.9784    0.0000 C   0  0
   13.2834   -1.6891    0.0000 C   0  0
   13.6943   -2.3968    0.0000 C   0  0
   14.5142   -2.3949    0.0000 C   0  0
   14.9215   -1.6793    0.0000 C   0  0
   14.5083   -0.9747    0.0000 C   0  0
   15.7465   -1.6740    0.0000 C   0  0
   16.1544   -0.9569    0.0000 N   0  0
   16.9776   -0.9570    0.0000 C   0  0
   17.3854   -0.2439    0.0000 C   0  0
   16.9719    0.4703    0.0000 N   0  0
   16.1458    0.4670    0.0000 C   0  0
   15.7334   -0.2506    0.0000 C   0  0
   17.3825    1.1860    0.0000 C   0  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 22 26  2  0
  2  3  1  0
  4 11  1  0
  5  6  2  0
 25 23  2  0
 23 24  1  0
 24 22  1  0
 20 22  1  0
 25 26  1  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 26 27  1  0
 27 29  1  0
 28 25  1  0
  1  2  2  0
 12 14  1  0
 28 29  2  0
  2  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
 14 16  1  0
 32 33  2  0
 33 28  1  0
  7  8  1  0
 32 34  1  0
 16 17  1  0
 34 35  1  0
 35 36  1  0
 17 18  2  0
  7  9  1  0
  4  5  1  0
  7 10  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 18 19  1  0
 38 41  1  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDS00007>
7.85387196432176

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    6.4667  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917  -15.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750  -16.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4667  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417  -16.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -16.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792  -15.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042  -16.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417  -17.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -16.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000  -14.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292  -15.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875  -17.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417  -19.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5042  -17.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250  -15.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -17.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9542  -14.8542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0125  -16.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8625  -19.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542  -18.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0417  -14.8292    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.9042  -18.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -16.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875  -18.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8667  -18.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875  -19.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250  -19.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917  -16.9625    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  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 22  1  0     0  0
 17 15  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 29  1  0     0  0
 23 28  1  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 12  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 11 10  1  0     0  0
 17  9  1  0     0  0
 14 18  2  0     0  0
 23 16  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00007>
7

$$$$

          11280715452D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -0.4333   -0.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    0.2792   -0.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3083    1.4500    0.0000 N   0  3  0  0  0  0           0  0  0
    1.7167   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208    0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000    2.2750    0.0000 O   0  5  0  0  0  0           0  0  0
   -4.0208    1.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0000    0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875    0.2000    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
    3.1375   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    0.6000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4292   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.8875    0.0000 Cl  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  5  1  0     0  0
  7  1  1  0     0  0
  8 18  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  2  0     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  4  2  0     0  0
 15  3  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 22  2  0     0  0
 21  6  1  0     0  0
 22 11  1  0     0  0
 23 20  1  0     0  0
 19  8  2  0     0  0
 12 20  1  0     0  0
M  CHG  2   4   1  13  -1
M  END

><pIC50 value against TTDS00008>
5.88605664769316

><pIC50 value against TTDS00007>
5.88605664769316

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -2.6056    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6068    0.8227    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8919    0.4098    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8937    2.0628    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1784    1.6537    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1781    0.8226    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3876    0.5660    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3881    1.9107    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1020    1.2347    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8963    1.4919    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8971    2.3268    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1034    2.5855    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5654    1.0070    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5646    0.1820    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3490   -0.0737    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8346    0.5932    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3503    1.2611    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8917   -0.4152    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6061   -0.8279    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6059   -1.6529    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6596    0.5924    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4833    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3083    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7208   -0.1186    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5458   -0.1186    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9555   -0.8337    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7797   -0.8341    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1930   -0.1191    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7761    0.5978    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9532    0.5946    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3207   -0.4156    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3209    0.4094    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0350   -0.8283    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7496   -0.4160    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 16 21  1  0     0  0
  5  6  1  0     0  0
 21 22  3  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  2  0     0  0
  8  5  1  0     0  0
 31 33  1  0     0  0
 14 15  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDS00007>
7.69897000433602

$$$$

  SciTegic12011113442D

 36 40  0  0  0  0            999 V2000
    1.4324   -5.6119    0.0000 C   0  0
    1.4316   -6.4415    0.0000 C   0  0
    2.1485   -6.8590    0.0000 C   0  0
    2.8668   -6.4411    0.0000 C   0  0
    2.8646   -5.6090    0.0000 C   0  0
    2.1471   -5.2011    0.0000 C   0  0
    3.5803   -5.1942    0.0000 C   0  0
    4.3378   -5.5225    0.0000 C   0  0
    4.8872   -4.9046    0.0000 C   0  0
    4.4724   -4.1888    0.0000 N   0  0
    3.6634   -4.3665    0.0000 N   0  0
    0.7191   -5.1986    0.0000 N   0  0
    0.0045   -5.6097    0.0000 S   0  0
   -0.7088   -5.1964    0.0000 C   0  0
    0.4138   -6.3205    0.0000 O   0  0
   -0.4106   -6.3205    0.0000 O   0  0
   -0.7051   -4.3731    0.0000 C   0  0
   -1.4176   -3.9598    0.0000 C   0  0
   -2.1331   -4.3711    0.0000 C   0  0
   -2.1317   -5.1998    0.0000 C   0  0
   -1.4186   -5.6092    0.0000 C   0  0
    5.7112   -4.9034    0.0000 N   0  0
    6.1244   -5.6168    0.0000 C   0  0
    5.7120   -6.3296    0.0000 N   0  0
    6.1244   -7.0424    0.0000 C   0  0
    6.9497   -7.0418    0.0000 N   0  0
    7.3608   -6.3222    0.0000 C   0  0
    6.9459   -5.6123    0.0000 C   0  0
    5.7129   -7.7568    0.0000 C   0  0
    8.1852   -6.3182    0.0000 N   0  0
    8.5980   -7.0312    0.0000 C   0  0
    9.4189   -7.0291    0.0000 C   0  0
    9.8314   -6.3150    0.0000 N   0  0
    9.4170   -5.6012    0.0000 C   0  0
    8.5899   -5.6017    0.0000 C   0  0
   10.6558   -6.3140    0.0000 C   0  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  8  9  2  0
 20 21  2  0
 21 14  1  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  1 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 25 29  1  0
 13 14  1  0
 27 30  1  0
 30 31  1  0
  5  7  1  0
 13 15  2  0
  7  8  1  0
 13 16  2  0
  3  4  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 14 17  2  0
 33 36  1  0
M  END

><pIC50 value against TTDS00008>
6.53760200210104

><pIC50 value against TTDS00007>
6.50863830616573

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -5.7819  -18.8294    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7831  -19.6569    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0681  -20.0699    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3515  -19.6565    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3544  -18.8257    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0699  -18.4165    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6412  -18.4104    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9251  -18.8203    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6444  -17.5852    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9313  -17.1700    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2199  -17.5834    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5073  -17.1688    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5100  -16.3427    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2312  -15.9330    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9409  -16.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6362  -20.0679    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6349  -20.8930    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2981  -21.3808    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0339  -22.1764    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2191  -22.1666    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6652  -22.7778    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8590  -22.6036    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6067  -21.8185    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1605  -21.2072    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9668  -21.3814    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7914  -17.5791    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0792  -17.9875    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3809  -16.8631    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1981  -18.2970    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.7975  -15.9265    0.0000 Cl  0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  7  9  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 25 17  1  0     0  0
  4  5  2  0     0  0
  9 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 12  2  0     0  0
 20 25  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
  6  1  2  0     0  0
 12 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  1  0     0  0
 26 28  1  0     0  0
 13 14  2  0     0  0
 26 29  1  0     0  0
  5  7  1  0     0  0
 13 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDS00007>
6.38721614328026

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -5.1059   -1.0955    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2809   -1.0955    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0259   -0.3109    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6934    0.1741    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3608   -0.3109    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8775   -1.8059    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0525   -1.8117    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6934    0.9991    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3184    0.1100    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5986   -0.2933    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3291    0.9349    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6452   -2.5291    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6200    1.3566    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9014    0.9492    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1929    1.3702    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2031    2.1961    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9279    2.5990    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6334    2.1756    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0635   -3.2376    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6569   -3.9544    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8311   -3.9608    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4135   -3.2443    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8226   -2.5304    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9414    3.4239    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9479    4.2534    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.7664    3.4139    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.1165    3.4294    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.77211329538633

><pIC50 value against TTDS00007>
5.80687540164554

$$$$

          08180812472D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    0.1324  -17.5084    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8514  -17.0959    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8514  -16.2662    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1324  -15.8491    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5821  -17.0959    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5820  -16.2616    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3754  -16.0038    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8658  -16.6786    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3754  -17.3535    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1332  -15.0241    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8481  -14.6124    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5610  -15.0284    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5576  -13.3783    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8462  -13.7918    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2767  -13.7914    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2718  -14.6151    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0538  -14.8743    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5419  -14.2107    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0616  -13.5415    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6303  -15.2192    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0782  -14.6061    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4373  -15.0476    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6908  -16.6786    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1795  -16.0136    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9642  -16.2686    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9642  -17.0936    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1795  -17.3484    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3669  -14.2155    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6317  -17.5785    0.0000 C   0  0  0  0  0  0           0  0  0
  5  1  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  9  5  1  0     0  0
  7 20  1  0     0  0
  3  4  2  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 20 22  1  0     0  0
  5  6  1  0     0  0
  8 23  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 16  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 23  1  0     0  0
  6  4  1  0     0  0
 18 28  1  0     0  0
 15 13  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDS00007>
6.57186520597121

$$$$

          11280715502D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -3.4292   -1.5209    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6042   -1.5209    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3474   -0.7367    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0167   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6817   -0.7367    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0180    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3041    0.9886    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5624   -0.4829    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9501   -1.0358    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3898    0.3238    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3054    1.8136    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1227   -1.8425    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9095   -2.0916    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0823   -2.8975    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4696   -3.4514    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6814   -3.1937    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5123   -2.3883    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6369    2.2993    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8931    3.0835    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7181    3.0823    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9717    2.2973    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0672   -3.7444    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.6412   -4.2583    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  9 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  3  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 11 18  1  0     0  0
  3  4  2  0     0  0
  8  9  1  0     0  0
  4  5  1  0     0  0
  8 10  2  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 11  2  0     0  0
  5  1  2  0     0  0
 16 22  1  0     0  0
  7 11  1  0     0  0
 15 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.90308998699194

><pIC50 value against TTDS00007>
5.26600071346161

$$$$

          11280715452D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
   -0.8125    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5333   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8125    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708    0.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6708    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3292    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -1.1750    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3958   -0.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9625   -2.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6167    3.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6750   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    3.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 27  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 28  1  0     0  0
 27 26  1  0     0  0
 28 22  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 23  1  0     0  0
 33 23  1  0     0  0
 34 25  1  0     0  0
 35 24  1  0     0  0
 36 32  1  0     0  0
 37 33  1  0     0  0
  7  9  1  0     0  0
 19 18  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDS00007>
6.55284196865778

$$$$

  SciTegic          2D

 26 28  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0
    2.1434    2.8875    0.0000 C   0  0
    2.1434    2.0625    0.0000 S   0  0
    1.3184    2.0625    0.0000 O   0  0
    2.9684    2.0625    0.0000 O   0  0
    2.1434    1.2375    0.0000 C   0  0
    2.8579    0.8250    0.0000 C   0  0
    2.8579    0.0000    0.0000 C   0  0
    2.1434   -0.4125    0.0000 C   0  0
    2.1434   -1.2375    0.0000 O   0  0
    2.8579   -1.6500    0.0000 C   0  0
    1.4289    0.0000    0.0000 C   0  0
    0.7145   -0.4125    0.0000 N   0  0
    0.7145   -1.2375    0.0000 C   0  0
    1.3819   -1.7224    0.0000 N   0  0
    1.1270   -2.5070    0.0000 C   0  0
    0.3020   -2.5070    0.0000 C   0  0
    0.0470   -1.7224    0.0000 O   0  0
   -0.1830   -3.1745    0.0000 C   0  0
    0.1526   -3.9282    0.0000 C   0  0
   -0.3323   -4.5956    0.0000 C   0  0
   -1.1528   -4.5094    0.0000 C   0  0
   -1.4884   -3.7557    0.0000 C   0  0
   -1.0034   -3.0882    0.0000 C   0  0
   -1.3390   -2.3346    0.0000 Cl  0  0
    1.4289    0.8250    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 14 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
 24 25  1  0
 12 26  2  0
  6 26  1  0
M  END

><pIC50 value against TTDS00008>
6.44369749923271

><pIC50 value against TTDS00007>
5.11918640771921

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -0.0083   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7583   -0.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3083    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1208    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2750   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7708   -0.1167    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  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  8  1  0     0  0
 10  9  2  0     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
 14 10  1  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17 12  2  0     0  0
 18 16  2  0     0  0
 19 15  1  0     0  0
 20 18  1  0     0  0
  5  4  2  0     0  0
 17 10  1  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDS00007>
5.78251605578609

$$$$

  SciTegic01161211233D

 29 32  0  0  0  0            999 V2000
    2.3382   -6.5059    0.0000 C   0  0
    2.3370   -7.3339    0.0000 C   0  0
    3.0525   -7.7472    0.0000 C   0  0
    3.0507   -6.0927    0.0000 C   0  0
    3.7667   -6.5022    0.0000 C   0  0
    3.7675   -7.3298    0.0000 C   0  0
    4.4834   -7.7411    0.0000 N   0  0
    4.4777   -6.0877    0.0000 C   0  0
    4.4851   -8.5668    0.0000 C   0  0
    5.2011   -8.9782    0.0000 C   0  0
    5.2336   -6.4168    0.0000 C   0  0
    5.7818   -5.8028    0.0000 N   0  0
    5.3672   -5.0917    0.0000 N   0  0
    4.5629   -5.2663    0.0000 N   0  0
    6.6037   -5.8380    0.0000 C   0  0
    6.9852   -6.5715    0.0000 C   0  0
    7.8094   -6.6069    0.0000 C   0  0
    8.2530   -5.9093    0.0000 C   0  0
    7.8665   -5.1749    0.0000 C   0  0
    7.0434   -5.1431    0.0000 C   0  0
    5.1995   -9.8016    0.0000 C   0  0
    5.9145  -10.2129    0.0000 C   0  0
    6.6298   -9.7985    0.0000 N   0  0
    6.6255   -8.9685    0.0000 C   0  0
    5.9097   -8.5609    0.0000 C   0  0
    9.0781   -5.9433    0.0000 C   0  0
    9.9006   -5.9429    0.0000 C   0  0
    9.0614   -6.7688    0.0000 C   0  0
    9.0982   -5.1177    0.0000 C   0  0
 14  8  1  0
  6  7  1  0
  1  2  2  0
 15 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
  9 10  1  0
 10 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  1  0
 24 25  2  0
 25 10  1  0
  3  6  2  0
 18 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 26 28  1  0
 13 14  2  0
 26 29  1  0
M  END

><pIC50 value against TTDS00008>
6.21467016498923

><pIC50 value against TTDS00007>
6.27572413039921

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.3542   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0750   -0.7917    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
    5.3542    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7875   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    1.6833    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0750   -1.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9292   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3625   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    3.3458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.6417    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -3.2750    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
    5.3625   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167    0.4458    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  2  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9 22  2  0     0  0
 10  8  1  0     0  0
 11  7  1  0     0  0
 12 16  2  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 11  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
  8 20  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 10  1  0     0  0
 24 10  2  0     0  0
 25 18  2  0     0  0
 26 19  2  0     0  0
  6  5  1  0     0  0
 26 25  1  0     0  0
  9 21  1  0     0  0
 12 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.67778070526608

><pIC50 value against TTDS00007>
6.3767507096021

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -3.8198  -15.0964    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9927  -15.0964    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7365  -14.3100    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4042  -13.8203    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0717  -14.3100    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9497  -14.0572    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2805  -14.5418    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6098  -14.0590    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8630  -13.2717    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6902  -13.2707    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1768  -14.3143    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5056  -15.7669    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6792  -15.7656    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2719  -16.4804    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7933  -13.7604    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4055  -12.9932    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5778  -14.0216    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1898  -13.4683    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0202  -12.6580    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2288  -12.4037    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6201  -12.9546    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4600  -17.9097    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0446  -17.1946    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4537  -16.4830    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2837  -17.9046    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6865  -17.1890    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6317  -12.1071    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2154  -11.3888    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0384  -12.8144    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3418  -11.6881    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
 11 15  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 14 26  2  0     0  0
  3  6  1  0     0  0
 25 22  2  0     0  0
  5  1  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
  6  7  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 19 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 27 29  1  0     0  0
 13 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.13667713987954

><pIC50 value against TTDS00007>
6.92081875395237

$$$$

  SciTegic01161211233D

 35 39  0  0  0  0            999 V2000
    2.8361  -10.3125    0.0000 C   0  0
    2.8349  -11.1398    0.0000 C   0  0
    3.5497  -11.5527    0.0000 C   0  0
    3.5479   -9.8997    0.0000 C   0  0
    4.2633  -10.3088    0.0000 C   0  0
    4.2636  -11.1399    0.0000 C   0  0
    5.0540  -11.3965    0.0000 N   0  0
    5.5424  -10.7240    0.0000 C   0  0
    5.0536  -10.0518    0.0000 C   0  0
    6.3674  -10.7237    0.0000 O   0  0
    5.3083   -9.2671    0.0000 C   0  0
    4.7561   -8.6542    0.0000 C   0  0
    5.0155   -7.8700    0.0000 C   0  0
    4.4640   -7.2574    0.0000 C   0  0
    3.6562   -7.4290    0.0000 C   0  0
    3.4027   -8.2185    0.0000 C   0  0
    3.9559   -8.8278    0.0000 C   0  0
    6.1152   -9.0954    0.0000 N   0  0
    6.3699   -8.3107    0.0000 C   0  0
    7.1760   -8.1409    0.0000 C   0  0
    7.4308   -7.3571    0.0000 C   0  0
    6.8783   -6.7432    0.0000 C   0  0
    6.0677   -6.9185    0.0000 C   0  0
    5.8167   -7.7021    0.0000 C   0  0
    7.1319   -5.9581    0.0000 C   0  0
    7.9386   -5.7853    0.0000 N   0  0
    8.4915   -6.4021    0.0000 C   0  0
    9.2951   -6.2319    0.0000 C   0  0
    9.5529   -5.4479    0.0000 C   0  0
    9.0007   -4.8337    0.0000 C   0  0
    8.1907   -5.0035    0.0000 C   0  0
    2.1201  -11.5518    0.0000 C   0  0
    1.4060  -11.1387    0.0000 O   0  0
    2.1195  -12.3768    0.0000 O   0  0
    1.4066  -10.3137    0.0000 C   0  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14 15  2  0
  2 32  1  0
  5  4  2  0
 32 33  1  0
 15 16  1  0
 32 34  2  0
  6  7  1  0
 33 35  1  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDS00007>
6.83564714421556

$$$$

          11280715502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   13.9580  -12.8211    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5950  -12.3000    0.0000 C   0  0  3  0  0  0           0  0  0
   15.1416  -12.9103    0.0000 F   0  0  0  0  0  0           0  0  0
   14.0337  -11.6896    0.0000 F   0  0  0  0  0  0           0  0  0
   15.1980  -11.7460    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1657  -14.1944    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9929  -14.1944    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2491  -13.4081    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5814  -12.9184    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9139  -13.4081    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0359  -13.1552    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7051  -13.6398    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3758  -13.1570    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1226  -12.3697    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2954  -12.3687    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1624  -13.4124    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4800  -14.8650    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3064  -14.8636    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7137  -15.5785    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7788  -12.8584    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5801  -12.0912    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5634  -13.1196    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1754  -12.5663    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0057  -11.7560    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2144  -11.5018    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6057  -12.0526    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5256  -17.0078    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9410  -16.2926    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5319  -15.5811    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7019  -17.0027    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2991  -16.2870    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
 13 16  1  0     0  0
  7  8  2  0     0  0
  7 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  9 10  1  0     0  0
 18 19  1  0     0  0
 10  6  2  0     0  0
 16 20  1  0     0  0
 11 12  1  0     0  0
  9 21  1  0     0  0
  6  7  1  0     0  0
 20 22  2  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
  1  2  1  0     0  0
 23 24  2  0     0  0
  2  4  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 20  1  0     0  0
 19 31  2  0     0  0
 12 13  1  0     0  0
 30 27  2  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
 14 15  1  0     0  0
 28 29  2  0     0  0
 29 19  1  0     0  0
 15 11  2  0     0  0
  8 11  1  0     0  0
 30 31  1  0     0  0
 23  1  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.33724216831843

><pIC50 value against TTDS00007>
6.2518119729938

$$$$

  SciTegic06011109532D

 25 26  0  0  0  0            999 V2000
    9.8522    1.9847    0.0000 C   0  0
    9.8511    1.1575    0.0000 C   0  0
   10.5654    0.7447    0.0000 C   0  0
   11.2813    1.1580    0.0000 C   0  0
   11.2786    1.9882    0.0000 C   0  0
   10.5637    2.3975    0.0000 C   0  0
   11.9917    2.4030    0.0000 N   0  0
   12.7076    1.9929    0.0000 C   0  0
   13.4207    2.4079    0.0000 N   0  0
   12.7104    1.1679    0.0000 O   0  0
   10.5615    3.2225    0.0000 Cl  0  0
    9.1362    0.7456    0.0000 O   0  0
    9.1356   -0.0794    0.0000 C   0  0
    8.4187   -0.4868    0.0000 C   0  0
    8.4176   -1.3110    0.0000 C   0  0
    9.1323   -1.7250    0.0000 N   0  0
    9.8495   -1.3087    0.0000 C   0  0
    9.8471   -0.4858    0.0000 N   0  0
    7.7026   -1.7225    0.0000 N   0  0
    7.7059   -0.0714    0.0000 C   0  0
    6.9897   -0.4810    0.0000 N   0  0
    6.2769   -0.0656    0.0000 O   0  0
    5.5608   -0.4752    0.0000 C   0  0
   14.1365    1.9978    0.0000 C   0  0
   14.8496    2.4127    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 15 19  1  0
  4  5  1  0
 14 20  1  0
  8 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  5  6  2  0
  9 24  1  0
  2 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDS00007>
5.35457773065091

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00007>
8.09691001300806

$$$$

  SciTegic01161211222D

 25 28  0  0  0  0            999 V2000
    6.1414   -6.3985    0.0000 C   0  0
    6.8578   -5.9852    0.0000 N   0  0
    6.8550   -5.1547    0.0000 N   0  0
    6.1396   -4.7455    0.0000 C   0  0
    5.4266   -5.9857    0.0000 C   0  0
    5.4289   -5.1601    0.0000 C   0  0
    4.7162   -4.7471    0.0000 C   0  0
    4.0007   -5.1586    0.0000 C   0  0
    4.0024   -5.9873    0.0000 C   0  0
    4.7157   -6.3965    0.0000 C   0  0
    6.1361   -3.9205    0.0000 N   0  0
    6.8488   -3.5050    0.0000 C   0  0
    7.5645   -3.9159    0.0000 C   0  0
    8.2767   -3.5010    0.0000 C   0  0
    8.2736   -2.6751    0.0000 C   0  0
    7.5523   -2.2659    0.0000 C   0  0
    6.8431   -2.6831    0.0000 C   0  0
    8.9857   -2.2586    0.0000 Cl  0  0
    6.1412   -7.2235    0.0000 C   0  0
    6.8556   -7.6362    0.0000 C   0  0
    6.8512   -8.4594    0.0000 C   0  0
    7.5647   -8.8720    0.0000 C   0  0
    8.2803   -8.4596    0.0000 N   0  0
    8.2778   -7.6304    0.0000 C   0  0
    7.5637   -7.2215    0.0000 C   0  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
  2  3  1  0
 13 14  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
  3  4  2  0
 15 18  1  0
  8  9  2  0
  1 19  1  0
  4  6  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 10  5  2  0
 21 22  1  0
  1  2  2  0
 22 23  2  0
  4 11  1  0
 23 24  1  0
  5  1  1  0
 24 25  2  0
 25 20  1  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDS00007>
7.26760624017703

$$$$

          11280715462D 1   1.00000     0.00000     0

 40 43  0     0  0            999 V2000
    2.0542    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -0.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000    1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8000    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0958   -5.0542    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0958   -3.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7750    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -1.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -0.9250    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5208   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875    3.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9250    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0958   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000    4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 18  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 26  1  0     0  0
 15 31  1  0     0  0
 16  6  1  0     0  0
 17  6  2  0     0  0
 18  9  2  0     0  0
 19  5  2  0     0  0
 20 22  2  0     0  0
 21 16  2  0     0  0
 22 17  1  0     0  0
 23 13  1  0     0  0
 24 12  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
 29 21  1  0     0  0
 30 22  1  0     0  0
 31 39  1  0     0  0
 32 14  1  0     0  0
 33 23  1  0     0  0
 34 23  1  0     0  0
 35 23  1  0     0  0
 36 24  1  0     0  0
 37 30  1  0     0  0
 38 29  1  0     0  0
 39 40  1  0     0  0
 40 36  1  0     0  0
  9  7  1  0     0  0
 20 21  1  0     0  0
 11 12  2  0     0  0
 25 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDS00007>
7.18045606445813

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    6.6042    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875    0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8875   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042    1.4333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7417   -3.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3167   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375    3.0958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.3167   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750    3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -0.6292    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10 21  2  0     0  0
 11  8  1  0     0  0
 12  9  2  0     0  0
 13  7  1  0     0  0
 14 19  2  0     0  0
 15 14  1  0     0  0
 16 11  2  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22  5  1  0     0  0
 23  6  1  0     0  0
 24 22  2  0     0  0
 25 24  1  0     0  0
  4  3  1  0     0  0
 14 20  1  0     0  0
 25 23  2  0     0  0
 12 10  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.38721614328026

><pIC50 value against TTDS00007>
6.11918640771921

$$$$

          11280715502D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    7.8770   -8.7746    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8758   -9.6023    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5909  -10.0153    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3077   -9.6018    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3048   -8.7710    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5891   -8.3616    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0180   -8.3556    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7343   -8.7656    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0149   -7.5303    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7281   -7.1149    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4397   -7.5285    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1524   -7.1138    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1497   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4284   -5.8777    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7186   -6.2947    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0231  -10.0134    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0244  -10.8388    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3611  -11.3266    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6254  -12.1223    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4403  -12.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9943  -12.7238    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8007  -12.5497    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0531  -11.7643    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4991  -11.1530    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6927  -11.3271    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8686   -7.5240    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.8625   -5.8711    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  7  9  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 25 17  1  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 20 25  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 12 26  1  0     0  0
 12 13  1  0     0  0
 13 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.18045606445813

><pIC50 value against TTDS00007>
6.65757731917779

$$$$

          11280715502D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.9208   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7458   -1.3292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.0026   -0.5451    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3333   -0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6683   -0.5451    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3320    0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0459    1.1803    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7876   -0.2912    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3999   -0.8441    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9602    0.5155    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0446    2.0053    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2273   -1.6508    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4405   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2677   -2.7059    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8804   -3.2597    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6686   -3.0020    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8377   -2.1967    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7611    2.4186    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7602    3.2428    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0446    3.6550    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3284    3.2370    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3328    2.4141    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2828   -3.5527    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7088   -4.0666    0.0000 Cl  0  0  0  0  0  0           0  0  0
  9 12  1  0     0  0
  4  6  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  3  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
 11 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22 11  1  0     0  0
  7 11  1  0     0  0
 16 23  1  0     0  0
  1  2  1  0     0  0
 15 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.03151705144607

><pIC50 value against TTDS00007>
6.22914798835786

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.2667   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -5.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -7.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7875   -5.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1792   -8.6542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8000   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -8.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -8.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7042   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -4.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -2.9375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1875   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -9.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -5.0625    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  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12 28  1  0     0  0
 13  3  1  0     0  0
 14 20  1  0     0  0
 15 11  2  0     0  0
 16 13  2  0     0  0
 17  8  2  0     0  0
 18 25  2  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 11  1  0     0  0
 24 10  1  0     0  0
 25 17  1  0     0  0
 26  9  1  0     0  0
 27 18  1  0     0  0
 28 29  1  0     0  0
 29 24  1  0     0  0
 30 14  1  0     0  0
 31 26  1  0     0  0
  7 10  1  0     0  0
 16  6  1  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDS00007>
7

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -3.1639   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1651   -5.9398    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4503   -6.3527    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7338   -5.9394    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7367   -5.1088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4521   -4.6997    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0187   -6.3507    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0174   -7.1757    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0238   -4.6936    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2669   -5.0299    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2828   -4.4147    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1324   -3.7017    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9387   -3.8764    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1036   -4.4978    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7312   -7.5893    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4433   -7.1741    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1566   -7.5871    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1558   -8.4130    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4356   -8.8242    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7252   -8.4089    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4420   -5.2502    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9566   -5.9183    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2943   -6.6702    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1160   -6.7539    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5987   -6.0796    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2583   -5.3304    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4554   -7.5058    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7375   -7.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 14 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  6  1  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.36653154442041

><pIC50 value against TTDS00007>
6.11350927482752

$$$$

  SciTegic          2D

 18 20  0  0  0  0            999 V2000
    2.0367   -0.4741    0.0000 N   0  0
    2.0367   -1.2991    0.0000 C   0  0
    2.7041   -1.7840    0.0000 N   0  0
    2.4492   -2.5687    0.0000 C   0  0
    1.6242   -2.5687    0.0000 C   0  0
    1.3693   -1.7840    0.0000 O   0  0
    1.1393   -3.2361    0.0000 C   0  0
    1.4748   -3.9898    0.0000 C   0  0
    0.9899   -4.6572    0.0000 C   0  0
    0.1694   -4.5710    0.0000 C   0  0
   -0.1661   -3.8173    0.0000 C   0  0
    0.3188   -3.1499    0.0000 C   0  0
    2.7512   -0.0616    0.0000 C   0  0
    2.7512    0.7634    0.0000 C   0  0
    3.4656    1.1759    0.0000 C   0  0
    4.1801    0.7634    0.0000 C   0  0
    4.1801   -0.0616    0.0000 C   0  0
    3.4656   -0.4741    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  2  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  7 12  1  0
  1 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 18  1  0
M  END

><pIC50 value against TTDS00008>
6.87289520163519

><pIC50 value against TTDS00007>
5.52287874528034

$$$$

          11280715532D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
   13.8858  -15.2486    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8845  -16.0762    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5975  -16.4891    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5956  -14.8358    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3136  -15.2446    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3142  -16.0715    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1009  -16.3266    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1000  -14.9886    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5809  -15.6561    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3644  -15.4049    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3677  -14.5823    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5862  -14.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   18.0298  -15.8926    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0242  -16.7137    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8079  -16.9718    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2955  -16.3062    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8131  -15.6369    0.0000 S   0  0  0  0  0  0           0  0  0
   20.1205  -16.3095    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5301  -17.0256    0.0000 N   0  0  0  0  0  0           0  0  0
   21.3551  -17.0287    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7649  -17.7448    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7704  -16.3158    0.0000 O   0  0  0  0  0  0           0  0  0
   22.5899  -17.7480    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9980  -18.4647    0.0000 C   0  0  0  0  0  0           0  0  0
   23.8222  -18.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   24.2383  -17.7548    0.0000 C   0  0  0  0  0  0           0  0  0
   23.8242  -17.0364    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0013  -17.0363    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1710  -14.8367    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4569  -15.2498    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7430  -14.8367    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0309  -15.2463    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0274  -16.0716    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7421  -16.4858    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4603  -16.0745    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3118  -16.4820    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 13  1  0     0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  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
 15 16  2  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.73518217699046

><pIC50 value against TTDS00007>
5.42193411616391

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -5.1520  -20.0852    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3269  -20.0852    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0720  -19.3005    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7395  -18.8155    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4069  -19.3005    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9236  -20.7956    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0985  -20.8014    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7395  -17.9905    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3643  -18.8797    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6445  -19.2829    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3751  -18.0547    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6912  -21.5189    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6659  -17.6330    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9473  -18.0404    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2387  -17.6194    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2490  -16.7935    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9737  -16.3906    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6794  -16.8140    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1095  -22.2273    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7028  -22.9442    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8769  -22.9506    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4594  -22.2340    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8685  -21.5201    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5405  -16.3709    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1800  -16.7732    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8892  -17.1837    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5878  -16.0559    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2231  -17.4930    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDS00007>
5.93930215964639

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   10.6334  -10.2073    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4584  -10.2073    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7134   -9.4226    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0459   -8.9376    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3785   -9.4226    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8618  -10.9177    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6868  -10.9236    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0459   -8.1126    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4210   -9.0018    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1408   -9.4050    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4103   -8.1769    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0941  -11.6410    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1194   -7.7551    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8380   -8.1627    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5466   -7.7416    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5363   -6.9158    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8116   -6.5128    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1059   -6.9361    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6758  -12.3493    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0825  -13.0663    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9084  -13.0727    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3258  -12.3561    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9167  -11.6421    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2448   -6.4931    0.0000 C   0  0  3  0  0  0           0  0  0
   15.9548   -6.0730    0.0000 F   0  0  0  0  0  0           0  0  0
   14.8235   -5.7839    0.0000 F   0  0  0  0  0  0           0  0  0
   15.6663   -7.2024    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDS00007>
6.55284196865778

$$$$

          11280715062D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    4.7375   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -2.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7375   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2750   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2750   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9958   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    1.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -2.1625    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  9 15  1  0     0  0
 10  4  1  0     0  0
 11 29  1  0     0  0
 12  8  2  0     0  0
 13  9  2  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16  8  1  0     0  0
 17 24  2  0     0  0
 18  9  1  0     0  0
 19  8  1  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23 14  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26  5  1  0     0  0
 27  6  1  0     0  0
 28 30  1  0     0  0
 29 31  2  0     0  0
 30 20  2  0     0  0
 31 20  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
  4  3  1  0     0  0
 17 25  1  0     0  0
 32 33  1  0     0  0
 11 28  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDS00007>
7.11350927482752

$$$$

          05080814032D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   10.9366  -11.5327    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7620  -11.5327    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0171  -10.7477    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3493  -10.2625    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6816  -10.7477    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1655  -12.2434    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9908  -12.2494    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3491   -9.4371    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7249  -10.3266    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4450  -10.7301    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7142   -9.5014    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3985  -12.9672    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4237   -9.0794    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1425   -9.4872    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8515   -9.0659    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8413   -8.2397    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1161   -7.8365    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4101   -8.2601    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9798  -13.6758    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3867  -14.3931    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2130  -14.3995    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6306  -13.6826    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2214  -12.9683    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1025   -7.0112    0.0000 Cl  0  0  0  0  0  0           0  0  0
   15.5501   -7.8168    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
 11 13  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 16 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.01772876696043

><pIC50 value against TTDS00007>
6.43179827593301

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -4.7299  -28.8606    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9041  -28.8606    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6489  -28.0753    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3170  -27.5898    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.9850  -28.0753    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5004  -29.5717    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6746  -29.5776    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3170  -26.7641    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9406  -27.6541    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2202  -28.0576    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9514  -26.8284    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2669  -30.2957    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2416  -26.4062    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5224  -26.8141    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8131  -26.3928    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8235  -25.5661    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5488  -25.1628    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2551  -25.5865    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6856  -31.0048    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2786  -31.7223    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4519  -31.7287    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0341  -31.0115    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4436  -30.2968    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1147  -25.1447    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5964  -24.7272    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5348  -24.4337    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3054  -25.8556    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9.69897000433602

><pIC50 value against TTDS00007>
7.06048074738138

$$$$

          11280715472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    0.5250   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7958   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5750   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5000   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3542   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542    0.9958    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4917    1.0000    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7875   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2458   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 16  1  0     0  0
  9  6  2  0     0  0
 10  5  2  0     0  0
 11  6  1  0     0  0
 12  9  1  0     0  0
 13  3  1  0     0  0
 14  5  1  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 21  1  0     0  0
 18  8  1  0     0  0
 19 11  1  0     0  0
 20 13  2  0     0  0
 21 22  2  0     0  0
 22 15  1  0     0  0
 23  4  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 17  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 19  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 28  1  0     0  0
  2  3  1  0     0  0
 19 12  2  0     0  0
 10 20  1  0     0  0
 17  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.11918640771921

><pIC50 value against TTDS00007>
8.11918640771921

$$$$

          11280715072D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    7.1500   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -2.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1500   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1500   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -5.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2875    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 14  1  0     0  0
 10 21  2  0     0  0
 11  7  1  0     0  0
 12  9  1  0     0  0
 13 15  1  0     0  0
 14 16  2  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17  8  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20 24  2  0     0  0
 21 25  1  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 17  1  0     0  0
 25 17  2  0     0  0
 26 27  1  0     0  0
 27 18  2  0     0  0
 28 23  2  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
  4  3  1  0     0  0
  9 13  2  0     0  0
 26 19  2  0     0  0
 10 20  1  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDS00007>
6.63827216398241

$$$$

          11280715332D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    1.9125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5000   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -3.0542    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  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 11  2  0     0  0
 14  5  1  0     0  0
 15 10  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18 10  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22 16  1  0     0  0
 23 20  1  0     0  0
 24 21  1  0     0  0
  9 13  1  0     0  0
 17  7  1  0     0  0
 16 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDS00007>
7.52287874528034

$$$$

  CDK    9/16/09,10:1

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.7997  -20.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512  -19.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750  -19.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928  -18.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8894  -18.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183  -18.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891  -17.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591  -18.7940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663  -18.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913  -18.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646  -16.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637  -15.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900  -15.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156  -16.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1098  -17.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166  -18.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9373  -17.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367  -16.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070  -16.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858  -17.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949  -15.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120  -14.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7773  -14.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044  -15.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342  -20.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706  -20.7216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
  4  6  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 16  2  0  0  0  0 
  5  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3 25  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 13 21  1  0  0  0  0 
 25 26  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.44369749923271

><pIC50 value against TTDS00007>
6.21467016498923

$$$$

          11280714502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.3000   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -8.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -8.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -8.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -9.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792  -10.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -9.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -10.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000  -11.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3417   -9.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625  -12.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3542   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -7.1250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3625   -8.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417  -10.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -8.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8750   -7.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2167  -11.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167  -11.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -11.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042  -12.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792  -12.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667  -11.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417  -10.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -9.2292    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  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 24  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 28  1  0     0  0
 18 20  2  0     0  0
 19 11  1  0     0  0
 20 16  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 30  1  0     0  0
 26 14  1  0     0  0
 27 14  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 21  1  0     0  0
 31 22  1  0     0  0
  7 10  1  0     0  0
 15  6  1  0     0  0
 18 13  1  0     0  0
 29 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.04575749056067

><pIC50 value against TTDS00007>
7.30102999566398

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    6.2042   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -4.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -3.5500    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10 18  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16 19  2  0     0  0
 17 21  1  0     0  0
 18 22  2  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 25  1  0     0  0
 25 14  2  0     0  0
  4  3  1  0     0  0
 24 15  2  0     0  0
 20 13  2  0     0  0
 10 17  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.09691001300806

><pIC50 value against TTDS00007>
7.39794000867204

$$$$

          11280715332D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    1.9125   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4625   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.3625    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9542   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.3500    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.2083   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6875   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -3.3417    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  2  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  8  2  0     0  0
 10  7  1  0     0  0
 11 10  2  0     0  0
 12  3  1  0     0  0
 13  7  2  0     0  0
 14 18  2  0     0  0
 15  2  2  0     0  0
 16 10  1  0     0  0
 17 12  2  0     0  0
 18 13  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 20  1  0     0  0
 24 23  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
  6  9  1  0     0  0
 17 15  1  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00007>
6.52287874528034

$$$$

          02180811102D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   10.3319    0.6543    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1572    0.6543    0.0000 N   0  0  3  0  0  0           0  0  0
   11.4140    1.4387    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7445    1.9255    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0794    1.4387    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6415   -0.0139    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3049   -0.7674    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7892   -1.4356    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1992    1.6926    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8117    1.1395    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3720    2.4995    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1571    2.7535    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7679    2.1991    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5525    2.4525    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7258    3.2602    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1084    3.8140    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3262    3.5578    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4480   -2.1861    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9316   -2.8539    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7533   -2.7690    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0892   -2.0105    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6036   -1.3459    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5107    3.5152    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1239    2.9629    0.0000 C   0  0  3  0  0  0           0  0  0
   15.6380    2.2959    0.0000 F   0  0  0  0  0  0           0  0  0
   16.6142    3.6267    0.0000 F   0  0  0  0  0  0           0  0  0
   16.7367    2.4103    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
  8 18  2  0     0  0
  3  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22  8  1  0     0  0
  9 11  1  0     0  0
 15 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 12 13  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDS00007>
6.72124639904717

$$$$

          11280715542D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.4792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -4.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6500   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12 18  1  0     0  0
 13  6  2  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 22  1  0     0  0
 18 23  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 11  1  0     0  0
 22 21  2  0     0  0
 23 21  1  0     0  0
 24 10  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  5  8  2  0     0  0
  4  9  2  0     0  0
 29 28  1  0     0  0
 17 12  2  0     0  0
 20 10  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00007>
7

$$$$

          05080814032D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
    7.5395  -10.8406    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5384  -11.6679    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2531  -12.0807    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2513  -10.4279    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9666  -10.8370    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9668  -11.6679    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7573  -11.9245    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7569  -10.5800    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2468  -11.2558    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0410  -10.9987    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0419  -10.1639    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2482   -9.9053    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7102  -11.4835    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7093  -12.3084    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4936  -12.5642    0.0000 S   0  0  0  0  0  0           0  0  0
   12.9793  -11.8973    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4950  -11.2295    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2533  -12.9057    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5391  -13.3183    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8245  -12.9061    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5393  -14.1432    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8272  -12.0831    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1136  -11.6709    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3983  -12.0836    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4012  -12.9129    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1154  -13.3212    0.0000 C   0  0  0  0  0  0           0  0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00007>
7.30102999566398

$$$$

  SciTegic03161210572D

 37 41  0  0  0  0            999 V2000
    8.6111    0.3250    0.0000 C   0  0
    8.6099   -0.5023    0.0000 C   0  0
    9.3247   -0.9152    0.0000 C   0  0
    9.3229    0.7378    0.0000 C   0  0
   10.0383    0.3287    0.0000 C   0  0
   10.0391   -0.4982    0.0000 C   0  0
   10.7544   -0.9091    0.0000 N   0  0
   11.4694   -0.4944    0.0000 C   0  0
   11.4646    0.3356    0.0000 N   0  0
   10.7487    0.7428    0.0000 C   0  0
   10.7444    1.5678    0.0000 N   0  0
   11.4566    1.9841    0.0000 C   0  0
   12.1723    1.5699    0.0000 C   0  0
   12.8841    1.9855    0.0000 C   0  0
   12.8801    2.8114    0.0000 C   0  0
   12.1585    3.2199    0.0000 C   0  0
   11.4496    2.8019    0.0000 C   0  0
    7.8951   -0.9143    0.0000 O   0  0
    7.1810   -0.5012    0.0000 C   0  0
    6.4662   -0.9131    0.0000 C   0  0
    5.7509   -0.4924    0.0000 C   0  0
    5.0382   -0.9009    0.0000 C   0  0
    5.0333   -1.7262    0.0000 N   0  0
    5.7473   -2.1415    0.0000 C   0  0
    6.4662   -1.7314    0.0000 C   0  0
    4.3169   -2.1354    0.0000 C   0  0
   13.5919    3.2286    0.0000 N   0  0
   14.3091    2.8209    0.0000 C   0  0
   15.0208    3.2381    0.0000 N   0  0
   14.3145    1.9959    0.0000 O   0  0
   15.7380    2.8303    0.0000 C   0  0
   15.7402    2.0031    0.0000 C   0  0
   16.4566    1.5954    0.0000 C   0  0
   17.1693    2.0127    0.0000 C   0  0
   17.1611    2.8419    0.0000 C   0  0
   16.4442    3.2459    0.0000 C   0  0
   16.4616    0.7704    0.0000 F   0  0
  5  4  2  0
  2 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  1  0
 20 21  1  0
  9 10  2  0
 10  5  1  0
 10 11  1  0
  2  3  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 23 26  1  0
  5  6  1  0
 15 27  1  0
 12 13  2  0
 27 28  1  0
  3  6  2  0
 28 29  1  0
 13 14  1  0
 28 30  2  0
  6  7  1  0
 29 31  1  0
 14 15  2  0
 31 32  2  0
  1  2  2  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
  7  8  2  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 36 31  1  0
 17 12  1  0
 33 37  1  0
M  END

><pIC50 value against TTDS00008>
8.25963731050576

><pIC50 value against TTDS00007>
5.71669877129645

$$$$

          11280715332D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   11.1667   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1875   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6750   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9292   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3417   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1667   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -4.2042    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7042   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2042   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6417   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6917   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6792   -4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2042   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6542   -1.5167    0.0000 F   0  0  0  0  0  0           0  0  0
   12.6917   -3.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    9.5917   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7500   -1.5292    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.5875   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -3.6792    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  8  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8 23  1  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12  2  2  0     0  0
 13  7  2  0     0  0
 14  9  1  0     0  0
 15 17  2  0     0  0
 16 14  2  0     0  0
 17  8  1  0     0  0
 18 11  1  0     0  0
 19 10  2  0     0  0
 20  7  1  0     0  0
 21 20  2  0     0  0
 22 18  2  0     0  0
 23 29  1  0     0  0
 24 10  1  0     0  0
 25 11  1  0     0  0
 26 16  1  0     0  0
 27 22  1  0     0  0
 28 14  1  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 16 13  1  0     0  0
 12 21  1  0     0  0
 19 22  1  0     0  0
 15  6  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDS00007>
7.69897000433602

$$$$

  SciTegic01161211243D

 43 47  0  0  0  0            999 V2000
   10.8194    1.8125    0.0000 C   0  0
   10.8182    0.9852    0.0000 C   0  0
   11.5331    0.5723    0.0000 C   0  0
   12.2495    0.9856    0.0000 C   0  0
   12.2466    1.8162    0.0000 C   0  0
   11.5313    2.2253    0.0000 C   0  0
   10.1034    0.5732    0.0000 N   0  0
   10.1048    2.2249    0.0000 C   0  0
   12.9646    0.5743    0.0000 C   0  0
   12.9659   -0.2507    0.0000 O   0  0
   13.6784    0.9879    0.0000 N   0  0
   14.3936    0.5765    0.0000 C   0  0
   14.3902   -0.2469    0.0000 C   0  0
   15.1045   -0.6582    0.0000 C   0  0
   15.8193   -0.2445    0.0000 C   0  0
   15.8153    0.5847    0.0000 C   0  0
   15.1005    0.9923    0.0000 C   0  0
   16.5277    1.0009    0.0000 C   0  0
   17.2375    1.4208    0.0000 F   0  0
   16.9458    0.2897    0.0000 F   0  0
   16.1098    1.7122    0.0000 F   0  0
    9.3893    0.9863    0.0000 C   0  0
    9.3900    1.8113    0.0000 O   0  0
    8.6745    0.5744    0.0000 C   0  0
    7.9611    0.9896    0.0000 C   0  0
    7.2468    0.5784    0.0000 N   0  0
    7.2457   -0.2475    0.0000 C   0  0
    7.9649   -0.6604    0.0000 C   0  0
    8.6763   -0.2468    0.0000 C   0  0
    7.9689   -1.4869    0.0000 C   0  0
    7.3028   -1.9736    0.0000 S   0  0
    7.5599   -2.7576    0.0000 C   0  0
    8.3850   -2.7553    0.0000 C   0  0
    8.6376   -1.9700    0.0000 C   0  0
   16.5349   -0.6550    0.0000 C   0  0
   16.5373   -1.4800    0.0000 N   0  0
   15.8208   -1.8891    0.0000 C   0  0
   15.8212   -2.7105    0.0000 C   0  0
   16.5350   -3.1248    0.0000 N   0  0
   17.2501   -2.7114    0.0000 C   0  0
   17.2514   -1.8838    0.0000 C   0  0
   16.5343   -3.9498    0.0000 C   0  0
   15.8195   -4.3616    0.0000 C   0  0
 18 21  1  0
  2  3  1  0
  7 22  1  0
  9 11  1  0
 22 23  2  0
  5  6  2  0
 22 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
 30 31  1  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  2  0
 28 30  1  0
 16 17  2  0
 15 35  1  0
 17 12  1  0
 35 36  1  0
 36 37  1  0
 16 18  1  0
  4  9  1  0
 18 19  1  0
  4  5  1  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 18 20  1  0
 39 42  1  0
  9 10  2  0
 42 43  1  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDS00007>
6.30102999566398

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.9083   -0.1125    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1958   -0.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -0.1042    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
   -0.4958    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3208   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6208    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0583    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.7625    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.7750    1.5375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.6542    1.1333    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 19 17  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.69897000433602

><pIC50 value against TTDS00007>
5.69897000433602

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -3.7264  -11.2291    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7276  -12.0565    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0128  -12.4694    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2963  -12.0560    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2992  -11.2255    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0146  -10.8164    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5812  -12.4674    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5799  -13.2924    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5863  -10.8103    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8294  -11.1465    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2797  -10.5313    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6949   -9.8184    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5012   -9.9931    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5411  -10.6145    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2937  -13.7060    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0058  -13.2908    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7191  -13.7037    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7183  -14.5296    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9981  -14.9408    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2877  -14.5255    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8795  -11.3669    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3941  -12.0350    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7318  -12.7869    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5535  -12.8705    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0362  -12.1963    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6958  -11.4471    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8929  -13.6225    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1750  -14.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042  -13.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2333  -14.3740    0.0000 C   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  2  0     0  0
 14 21  1  0     0  0
  2  3  2  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  6  1  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDS00007>
6.65757731917779

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    4.2758  -20.0526    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1009  -20.0526    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3545  -19.2676    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0223  -19.2676    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5021  -20.7637    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3271  -20.7695    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6860  -17.9556    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0627  -18.8445    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7832  -19.2501    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0520  -18.0195    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7368  -21.4876    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7618  -17.6001    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4810  -18.0054    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1904  -17.5866    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1801  -16.7608    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4548  -16.3554    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7485  -16.7810    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3161  -22.1966    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7252  -22.9097    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5511  -22.9160    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9662  -22.2034    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5595  -21.4887    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8889  -16.3374    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5955  -15.9226    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4670  -15.6310    0.0000 F   0  0  0  0  0  0           0  0  0
    9.3064  -17.0484    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4412  -15.5304    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6860  -18.7808    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 28  7  1  0     0  0
 15 16  1  0     0  0
  3 28  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  8  1  0     0  0
 11 18  2  0     0  0
 28  4  2  0     0  0
 18 19  1  0     0  0
  8  9  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  8 10  1  0     0  0
 21 22  2  0     0  0
 22 11  1  0     0  0
 15 23  1  0     0  0
  6 11  1  0     0  0
 23 24  1  0     0  0
  2  5  1  0     0  0
 23 25  1  0     0  0
 10 12  1  0     0  0
 23 26  1  0     0  0
  1  2  1  0     0  0
 16 27  1  0     0  0
 12 13  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.22914798835786

><pIC50 value against TTDS00007>
6.06048074738138

$$$$

  CDK    6/4/10,11:42

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.1996    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    0.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    3.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    3.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
8.60205999132796

><pIC50 value against TTDS00007>
7.25963731050576

$$$$

  SciTegic12011114592D

 35 39  0  0  0  0            999 V2000
   16.2620   -4.6310    0.0000 N   0  0
   10.1936   -8.2123    0.0000 O   0  0
    9.7856   -7.5005    0.0000 S   0  0
    9.3733   -8.2097    0.0000 O   0  0
   10.5098   -7.0850    0.0000 N   0  0
   11.2278   -7.5011    0.0000 C   0  0
   11.2278   -8.3374    0.0000 C   0  0
   11.9348   -8.7465    0.0000 C   0  0
   12.6451   -8.3379    0.0000 C   0  0
   12.6451   -7.5211    0.0000 C   0  0
   11.9352   -7.1127    0.0000 C   0  0
   13.3041   -7.0121    0.0000 C   0  0
   14.1115   -7.1992    0.0000 C   0  0
   14.4659   -7.9495    0.0000 C   0  0
   15.2899   -8.0147    0.0000 N   0  0
   15.7596   -7.3379    0.0000 C   0  0
   15.4052   -6.5876    0.0000 C   0  0
   15.8791   -5.9009    0.0000 C   0  0
   15.6040   -5.1317    0.0000 C   0  0
   16.9413   -5.0989    0.0000 N   0  0
   17.7204   -4.8280    0.0000 C   0  0
   16.7030   -5.9009    0.0000 C   0  0
   14.5812   -6.5224    0.0000 C   0  0
   14.0988   -8.6917    0.0000 C   0  0
   13.2914   -8.8689    0.0000 C   0  0
   13.1269   -6.2048    0.0000 O   0  0
    9.0723   -7.0922    0.0000 N   0  0
    8.3589   -7.5050    0.0000 C   0  0
    9.0715   -6.2681    0.0000 C   0  0
    7.6449   -7.0936    0.0000 C   0  0  2  0  0  0
    7.6490   -6.2696    0.0000 C   0  0
    6.9390   -5.8583    0.0000 O   0  0
    6.2232   -6.2676    0.0000 C   0  0
    6.2220   -7.0927    0.0000 C   0  0
    6.9366   -7.5086    0.0000 O   0  0
 10 11  1  0
  6 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  1  2  0
  1 20  1  0
 20 21  1  0
 20 22  1  0
 18 22  2  0
 17 23  2  0
 13 23  1  0
 14 24  1  0
 24 25  2  0
  9 25  1  0
 12 26  2  0
  3  2  2  0
  3 27  1  0
  4  3  2  0
 27 28  1  0
 27 29  1  0
  3  5  1  0
 30 28  1  1
 30 31  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDS00007>
8

$$$$

  SciTegic01161211232D

 32 35  0  0  0  0            999 V2000
    3.8944  -25.6357    0.0000 C   0  0
    3.8932  -26.4634    0.0000 C   0  0
    4.6061  -26.8763    0.0000 C   0  0
    5.3256  -26.4628    0.0000 C   0  0
    5.3224  -25.6317    0.0000 C   0  0
    4.6042  -25.2230    0.0000 C   0  0
    4.6003  -24.3979    0.0000 N   0  0
    5.3129  -23.9820    0.0000 C   0  0
    5.3091  -23.1570    0.0000 O   0  0
    6.0293  -24.3912    0.0000 N   0  0
    6.7419  -23.9754    0.0000 C   0  0
    7.4554  -24.3855    0.0000 C   0  0
    8.1674  -23.9703    0.0000 C   0  0
    8.1640  -23.1445    0.0000 C   0  0
    7.4426  -22.7355    0.0000 C   0  0
    6.7335  -23.1530    0.0000 C   0  0
    4.6048  -27.6979    0.0000 C   0  0
    5.2709  -28.8548    0.0000 S   0  0
    5.3580  -28.0345    0.0000 C   0  0
    4.4636  -29.0253    0.0000 C   0  0
    4.0568  -28.3122    0.0000 C   0  0
    3.2377  -28.3089    0.0000 C   0  0
    2.8244  -29.0180    0.0000 N   0  0
    3.2361  -29.7319    0.0000 C   0  0
    4.0539  -29.7316    0.0000 N   0  0
    2.8281  -27.5927    0.0000 N   0  0
    6.0731  -27.6228    0.0000 C   0  0
    7.4359  -21.9105    0.0000 C   0  0
    8.1470  -21.4921    0.0000 F   0  0
    6.7180  -21.5038    0.0000 F   0  0
    7.4300  -21.0843    0.0000 F   0  0
    7.4579  -25.2105    0.0000 F   0  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 15 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 28 30  1  0
 14 15  1  0
 28 31  1  0
  3  4  2  0
 12 32  1  0
M  END

><pIC50 value against TTDS00008>
7.34678748622466

><pIC50 value against TTDS00007>
6.76955107862173

$$$$

  CDK    9/16/09,9:56

 21 24  0  0  0  0  0  0  0  0999 V2000
   -5.2139    1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151    0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003   -0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021    1.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7867    1.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.1199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437    0.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471    1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -0.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    2.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    2.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3367    1.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    2.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770    3.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0755    2.3713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.61978875828839

><pIC50 value against TTDS00007>
6.79048498545737

$$$$

          11280715452D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    2.8167   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8125   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6208   -2.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5167    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -2.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -2.4042    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.0583   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167    2.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9000   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0458   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 17  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17  9  2  0     0  0
 18  5  2  0     0  0
 19 21  2  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 13  1  0     0  0
 23 30  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 38  1  0     0  0
 28 14  1  0     0  0
 29 14  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 32 22  1  0     0  0
 33 22  1  0     0  0
 34 22  1  0     0  0
 35 24  1  0     0  0
 36 26  1  0     0  0
 37 25  1  0     0  0
 38 39  1  0     0  0
 39 35  1  0     0  0
  9  7  1  0     0  0
 19 20  1  0     0  0
 11 12  2  0     0  0
 31 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDS00007>
7.08618614761628

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -2.4995  -13.4657    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5007  -14.2933    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7878  -14.7062    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7898  -13.0529    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0716  -13.4617    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0711  -14.2887    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2843  -14.5438    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2852  -13.2057    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1957  -13.8731    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9791  -13.6221    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9824  -12.7993    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2010  -12.5421    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6446  -14.1096    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6390  -14.9307    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4225  -15.1889    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9101  -14.5233    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4278  -13.8541    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7351  -14.5265    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2158  -14.7048    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9273  -14.2842    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9283  -13.4664    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6437  -13.0466    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3556  -13.4556    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.3596  -14.2806    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6454  -14.6949    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0687  -13.0407    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1449  -15.2426    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9699  -15.2459    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3795  -15.9619    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3851  -14.5330    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2045  -15.9652    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6127  -16.6818    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4369  -16.6853    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8530  -15.9720    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4389  -15.2535    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6160  -15.2535    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7295  -15.9555    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1965  -17.3942    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 27 37  1  0     0  0
 17 13  1  0     0  0
 32 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.91364016932525

><pIC50 value against TTDS00007>
5.30513167201754

$$$$

          11280715502D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    0.2319    1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2307    0.2643    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9456   -0.1485    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6620    0.2648    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6591    1.0953    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9438    1.5045    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3721    1.5105    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0881    1.1007    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3689    2.3355    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0819    2.7507    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7931    2.3373    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5055    2.7518    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5029    3.5777    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7818    3.9873    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0723    3.5705    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3771   -0.1466    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3784   -0.9716    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6633   -1.3836    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0961   -2.2020    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0916   -1.3791    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2061   -3.4267    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3799   -2.6200    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6652   -2.2061    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0516   -2.7591    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3890   -3.5129    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2213    2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 23  2  0     0  0
  7  9  1  0     0  0
 22 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
 22 23  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 21 22  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 21  1  0     0  0
  6  1  1  0     0  0
 12 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.45593195564972

><pIC50 value against TTDS00007>
6.24412514432751

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   13.4705   -1.6775    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2955   -1.6775    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5505   -0.8929    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8830   -0.4079    0.0000 N   0  0  3  0  0  0           0  0  0
   13.2157   -0.8929    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6989   -2.3879    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5239   -2.3938    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8830    0.4171    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2581   -0.4721    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9779   -0.8753    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2474    0.3529    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9313   -3.1113    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9565    0.7746    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6751    0.3671    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3836    0.7880    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3734    1.6139    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6486    2.0169    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9430    1.5936    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5129   -3.8197    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9196   -4.5366    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7454   -4.5429    0.0000 N   0  0  0  0  0  0           0  0  0
   17.1629   -3.8264    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7539   -3.1124    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0815    2.0350    0.0000 Cl  0  0  0  0  0  0           0  0  0
   16.6351    2.8418    0.0000 C   0  0  3  0  0  0           0  0  0
   16.6286    3.6713    0.0000 F   0  0  0  0  0  0           0  0  0
   15.8100    2.8318    0.0000 F   0  0  0  0  0  0           0  0  0
   17.4600    2.8473    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 17 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDS00007>
5.94692155651658

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -5.2069  -10.7025    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3819  -10.7025    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1269   -9.9178    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7944   -9.4328    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4618   -9.9178    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9785  -11.4129    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1535  -11.4188    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7944   -8.6078    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4192   -9.4970    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6995   -9.9002    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4300   -8.6720    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7461  -12.1363    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -8.2503    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0023   -8.6578    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2936   -8.2367    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3040   -7.4110    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0287   -7.0079    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7344   -7.4313    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1645  -12.8446    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7578  -13.5616    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9319  -13.5680    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5144  -12.8514    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9235  -12.1374    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5959   -6.9899    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.0423   -6.1830    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0488   -5.3536    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.8672   -6.1930    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.2173   -6.1776    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 17 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.76955107862173

><pIC50 value against TTDS00007>
6.02227639471115

$$$$

  SciTegic01161211243D

 30 33  0  0  0  0            999 V2000
    3.3055  -21.0718    0.0000 C   0  0
    3.3044  -21.8999    0.0000 C   0  0
    4.0198  -22.3132    0.0000 C   0  0
    4.0180  -20.6588    0.0000 C   0  0
    4.7340  -21.0682    0.0000 C   0  0
    4.7347  -21.8957    0.0000 C   0  0
    5.4506  -22.3071    0.0000 N   0  0
    5.4450  -20.6537    0.0000 C   0  0
    5.4524  -23.1327    0.0000 C   0  0
    6.1683  -23.5441    0.0000 C   0  0
    6.2008  -20.9828    0.0000 C   0  0
    6.7490  -20.3689    0.0000 N   0  0
    6.3344  -19.6578    0.0000 N   0  0
    5.5301  -19.8324    0.0000 N   0  0
    7.5708  -20.4041    0.0000 C   0  0
    7.9523  -21.1376    0.0000 C   0  0
    8.7764  -21.1729    0.0000 C   0  0
    9.2201  -20.4754    0.0000 C   0  0
    8.8335  -19.7410    0.0000 C   0  0
    8.0105  -19.7093    0.0000 C   0  0
    6.1666  -24.3674    0.0000 C   0  0
    6.8817  -24.7787    0.0000 C   0  0
    7.5969  -24.3643    0.0000 N   0  0
    7.5925  -23.5344    0.0000 C   0  0
    6.8769  -23.1268    0.0000 C   0  0
   10.0450  -20.5093    0.0000 C   0  0
    9.2738  -19.0424    0.0000 C   0  0
    9.6789  -18.3237    0.0000 F   0  0
    9.9829  -19.4655    0.0000 F   0  0
    8.5650  -18.6189    0.0000 F   0  0
  6  7  1  0
  1  2  2  0
 15 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
  9 10  1  0
 10 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  1  0
 24 25  2  0
 25 10  1  0
  3  6  2  0
 18 26  1  0
 11 12  1  0
 19 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  2  0
 27 29  1  0
 14  8  1  0
 27 30  1  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDS00007>
6.95860731484177

$$$$

          02180811102D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -1.0357   -7.6686    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2510   -7.4137    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3582   -7.9660    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6965   -6.3508    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0852   -6.6081    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3132   -6.9003    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1396   -7.7131    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0974   -6.6437    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8644   -5.5430    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0203   -4.8047    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.0753   -9.5135    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2502   -9.5135    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9934   -8.7293    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6628   -8.2426    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3279   -8.7293    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7661  -10.1816    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1025  -10.9349    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6184  -11.6030    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2084   -8.4755    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5960   -9.0283    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9595  -12.3535    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4761  -13.0212    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6545  -12.9363    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3186  -12.1779    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8042  -11.5134    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0568   -5.3738    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6835   -5.6426    0.0000 F   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 11  2  0     0  0
  1  2  1  0     0  0
 12 16  1  0     0  0
  6  8  1  0     0  0
 16 17  1  0     0  0
  6  4  1  0     0  0
 17 18  1  0     0  0
  4  9  1  0     0  0
 13 19  1  0     0  0
 19 20  2  0     0  0
 19  1  1  0     0  0
  9 10  1  0     0  0
 18 21  2  0     0  0
 11 12  1  0     0  0
 21 22  1  0     0  0
  4  5  2  0     0  0
 22 23  2  0     0  0
  5  2  1  0     0  0
 23 24  1  0     0  0
  6  7  2  0     0  0
 24 25  2  0     0  0
 25 18  1  0     0  0
  2  3  2  0     0  0
  9 26  1  0     0  0
  3  7  1  0     0  0
  9 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.34678748622466

><pIC50 value against TTDS00007>
5.63264407897398

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -0.5139   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5151  -10.6023    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1997  -11.0152    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1979   -9.3622    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9133   -9.7713    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9136  -10.6024    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7040  -10.8590    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7036   -9.5143    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1936  -10.1903    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9879   -9.9331    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9888   -9.0982    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1951   -8.8395    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6571  -10.4180    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6563  -11.2430    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4406  -11.4987    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9263  -10.8318    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4420  -10.1639    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1999  -11.8402    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5144  -12.2529    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5142  -13.0779    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7513  -10.8326    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750  -10.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125  -11.5436    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6375  -11.5436    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0471  -12.2587    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8714  -12.2591    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2847  -11.5441    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8678  -10.8272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0449  -10.8304    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2290  -11.8406    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9434  -12.2533    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6556  -11.8422    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3678  -12.2514    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3718  -13.0767    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6574  -13.4912    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9390  -13.0804    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0878  -13.4867    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 16 21  1  0     0  0
  5  6  1  0     0  0
 21 22  3  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 32 37  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
 10 13  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00007>
8.22184874961636

$$$$

          11280715532D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
   12.0800    2.7592    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0787    1.9316    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7917    1.5186    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7897    3.1719    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5079    2.7632    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5084    1.9362    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2952    1.6811    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2942    3.0191    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7751    2.3518    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5586    2.6028    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5618    3.4256    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7805    3.6828    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2241    2.1153    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2184    1.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0020    1.0360    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4896    1.7016    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0073    2.3708    0.0000 S   0  0  0  0  0  0           0  0  0
   18.3146    1.6984    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3637    1.5201    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6522    1.9407    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6512    2.7584    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9357    3.1783    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2239    2.7692    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2199    1.9442    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9340    1.5300    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5107    3.1841    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7243    0.9823    0.0000 N   0  0  3  0  0  0           0  0  0
   19.5493    0.9790    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9590    0.2630    0.0000 N   0  0  0  0  0  0           0  0  0
   19.9646    1.6919    0.0000 O   0  0  0  0  0  0           0  0  0
   20.7840    0.2597    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1921   -0.4569    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0163   -0.4605    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4325    0.2529    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0183    0.9714    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1955    0.9714    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4258   -1.1768    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3090    0.2694    0.0000 C   0  0  3  0  0  0           0  0  0
   17.4840    0.2727    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7188   -0.4466    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 27 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 16 18  1  0     0  0
 38 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.9100948885606

><pIC50 value against TTDS00007>
5.54913530762023

$$$$

  SciTegic01161211222D

 23 25  0  0  0  0            999 V2000
    5.0697   -0.0746    0.0000 N   0  0
    4.9560   -2.5448    0.0000 N   0  0
    4.2628   -2.0958    0.0000 C   0  0
    4.3021   -1.2749    0.0000 N   0  0
    5.0368   -0.8995    0.0000 C   0  0
    5.7299   -1.3443    0.0000 C   0  0
    6.4624   -0.9724    0.0000 C   0  0
    7.1555   -1.4215    0.0000 C   0  0
    7.1162   -2.2424    0.0000 C   0  0
    6.3815   -2.6178    0.0000 C   0  0
    5.6883   -2.1688    0.0000 C   0  0
    7.8093   -2.6873    0.0000 O   0  0
    7.7677   -3.5117    0.0000 C   0  0
    7.8902   -1.0419    0.0000 O   0  0
    8.5833   -1.4910    0.0000 C   0  0
    5.7823    0.3429    0.0000 C   0  0
    5.7800    1.1648    0.0000 C   0  0
    6.4925    1.5781    0.0000 C   0  0
    7.2074    1.1736    0.0000 C   0  0
    7.2118    0.3481    0.0000 C   0  0
    6.4992   -0.0693    0.0000 C   0  0
    5.0630    1.5729    0.0000 F   0  0
    7.9199    1.5869    0.0000 Cl  0  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  2 11  2  0
  6 11  1  0
  1  5  1  0
 12 13  1  0
  9 12  1  0
 14 15  1  0
  8 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 21  2  0
 17 22  1  0
 19 23  1  0
  1 16  1  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00007>
6

$$$$

  CDK    9/16/09,10:1

 26 29  0  0  0  0  0  0  0  0999 V2000
   13.5757  -25.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074  -24.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825  -24.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0566  -23.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4620  -23.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2366  -23.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7773  -23.9539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6000  -24.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0723  -23.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8981  -23.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3663  -22.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0128  -21.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1907  -21.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7198  -22.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365  -22.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4364  -21.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2140  -22.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7903  -21.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1899  -21.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7646  -20.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1642  -19.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9870  -19.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4086  -20.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0090  -21.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2460  -25.4378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9191  -25.9020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26  1  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 25  2  0  0  0  0 
  8  9  1  0  0  0  0 
 25 26  1  0  0  0  0 
  9 10  2  0  0  0  0 
  3  4  1  0  0  0  0 
 16 15  2  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 16 24  1  0  0  0  0 
 19 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.35654732351381

><pIC50 value against TTDS00007>
6.42021640338319

$$$$

          05080814032D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   -1.6556  -21.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6568  -22.1648    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9419  -22.5777    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9437  -20.9247    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2284  -21.3338    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2281  -22.1649    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5624  -22.4215    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5619  -21.0768    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0520  -21.7528    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8463  -21.4956    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8471  -20.6607    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0534  -20.4020    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5154  -21.9805    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5146  -22.8055    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2990  -23.0612    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7846  -22.3943    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3003  -21.7264    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9417  -23.4027    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6561  -23.8154    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6559  -24.6404    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3707  -23.4031    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0850  -23.8158    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7996  -23.4035    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 19 21  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.2518119729938

><pIC50 value against TTDS00007>
6.53760200210104

$$$$

  SciTegic01161211233D

 29 32  0  0  0  0            999 V2000
   -4.3968  -15.6174    0.0000 C   0  0
   -4.3980  -16.4455    0.0000 C   0  0
   -3.6825  -16.8587    0.0000 C   0  0
   -3.6843  -15.2043    0.0000 C   0  0
   -2.9684  -15.6138    0.0000 C   0  0
   -2.9676  -16.4413    0.0000 C   0  0
   -2.2517  -16.8526    0.0000 N   0  0
   -2.2573  -15.1992    0.0000 C   0  0
   -2.2500  -17.6783    0.0000 C   0  0
   -1.5340  -18.0897    0.0000 C   0  0
   -1.5015  -15.5284    0.0000 C   0  0
   -0.9533  -14.9145    0.0000 N   0  0
   -1.3679  -14.2034    0.0000 N   0  0
   -2.1721  -14.3779    0.0000 N   0  0
   -0.1351  -14.9974    0.0000 C   0  0
    0.2031  -15.7519    0.0000 C   0  0
    1.0239  -15.8350    0.0000 C   0  0
    1.5073  -15.1645    0.0000 C   0  0
    1.1641  -14.4088    0.0000 C   0  0
    0.3443  -14.3294    0.0000 C   0  0
   -1.5357  -18.9130    0.0000 C   0  0
   -0.8206  -19.3243    0.0000 C   0  0
   -0.1054  -18.9099    0.0000 N   0  0
   -0.1098  -18.0800    0.0000 C   0  0
   -0.8255  -17.6724    0.0000 C   0  0
    1.6442  -13.7371    0.0000 C   0  0
    2.2269  -13.1487    0.0000 F   0  0
    1.0130  -13.2048    0.0000 F   0  0
    2.2736  -14.2715    0.0000 F   0  0
 14  8  1  0
  6  7  1  0
  1  2  2  0
 15 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
  9 10  1  0
 10 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  1  0
 24 25  2  0
 25 10  1  0
  3  6  2  0
 19 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  1  0
 26 28  1  0
 13 14  2  0
 26 29  1  0
M  END

><pIC50 value against TTDS00008>
7.29242982390206

><pIC50 value against TTDS00007>
7.18045606445813

$$$$

          11280714502D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    4.6000  -14.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167  -14.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000  -15.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125  -13.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792  -14.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6375  -14.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0792  -15.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292  -13.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7000  -12.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5625  -14.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625  -15.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167  -15.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6167  -12.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792  -12.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000  -17.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6417  -15.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292  -12.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500  -13.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542  -12.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167  -16.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167  -16.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917  -12.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6625  -13.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417  -15.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417  -14.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000  -17.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125  -18.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792  -18.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417  -15.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250  -14.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917  -18.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042  -18.7042    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  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9 14  3  0     0  0
 10  5  1  0     0  0
 11 10  2  0     0  0
 12  3  1  0     0  0
 13  8  1  0     0  0
 14 19  1  0     0  0
 15 26  1  0     0  0
 16 12  2  0     0  0
 17 13  2  0     0  0
 18  8  2  0     0  0
 19 23  2  0     0  0
 20 21  2  0     0  0
 21 29  1  0     0  0
 22 13  1  0     0  0
 23 18  1  0     0  0
 24 11  1  0     0  0
 25 10  1  0     0  0
 26 20  1  0     0  0
 27 15  1  0     0  0
 28 15  1  0     0  0
 29 24  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 11  7  1  0     0  0
 16  6  1  0     0  0
 17 19  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.63827216398241

><pIC50 value against TTDS00007>
6.30102999566398

$$$$

          11280715462D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    0.5250   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3000   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2167   -1.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5000   -0.6500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7958   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -0.8500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3542   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -0.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542    0.9958    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4917    1.0000    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7875   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2458   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0500   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5000   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  7  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8 15  1  0     0  0
  9  6  2  0     0  0
 10  5  2  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15 14  2  0     0  0
 16 19  1  0     0  0
 17  8  1  0     0  0
 18 11  2  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
 21  9  1  0     0  0
 22 13  1  0     0  0
 23  4  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29 22  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 28  1  0     0  0
  2  3  1  0     0  0
 22 21  2  0     0  0
 10 18  1  0     0  0
 16  8  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.95860731484177

><pIC50 value against TTDS00007>
8.95860731484177

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    5.3375  -14.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542  -14.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375  -14.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500  -13.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167  -14.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750  -14.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167  -15.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000  -14.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667  -13.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000  -14.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542  -15.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3542  -12.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167  -16.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3792  -14.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792  -15.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667  -12.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875  -13.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250  -16.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292  -17.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292  -12.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3917  -12.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792  -15.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792  -14.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4000  -13.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -16.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7417  -15.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542  -16.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917  -17.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167  -12.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625  -14.3750    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  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8 10  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13 19  1  0     0  0
 14 11  2  0     0  0
 15  8  1  0     0  0
 16 12  2  0     0  0
 17  9  2  0     0  0
 18 26  1  0     0  0
 19 27  1  0     0  0
 20 12  1  0     0  0
 21 24  2  0     0  0
 22 15  1  0     0  0
 23 10  1  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 25  1  0     0  0
 27 25  1  0     0  0
 28 13  1  0     0  0
 29 21  1  0     0  0
 30 23  1  0     0  0
  8  7  1  0     0  0
 14  6  1  0     0  0
 16 21  1  0     0  0
 18 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDS00007>
7.18708664335714

$$$$

          11280715502D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -5.7829    0.5336    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7841   -0.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0690   -0.7072    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3523   -0.2936    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3552    0.5372    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0708    0.9465    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6419    0.9526    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9256    0.5426    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6451    1.7779    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9318    2.1933    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2203    1.7797    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5076    2.1944    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5102    3.0206    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2316    3.4304    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9414    3.0133    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6369   -0.7052    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6356   -1.5305    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2988   -2.0183    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0346   -2.8141    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2197   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6657   -3.4155    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8594   -3.2414    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6070   -2.4560    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1609   -1.8447    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9673   -2.0188    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7915    1.7841    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  7  9  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 25 17  1  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 20 25  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 12 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.32790214206428

><pIC50 value against TTDS00007>
6.13076828026902

$$$$

          02180811102D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    3.2349   -0.3461    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4918    0.4385    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8222    0.9254    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7192   -1.0144    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3826   -1.7681    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8671   -2.4364    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2772    0.6924    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8898    0.1393    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4498    1.4995    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2352    1.7535    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8461    1.1991    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6309    1.4525    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042    2.2604    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1866    2.8144    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4043    2.5580    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5258   -3.1870    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0094   -3.8550    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8313   -3.7700    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1672   -3.0113    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6816   -2.3466    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4095   -0.3461    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1571    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5916    2.5145    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3099    2.7465    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3565    3.6221    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8452    1.7291    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4077    3.3192    0.0000 F   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  5  6  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  2  7  1  0     0  0
  6 16  2  0     0  0
  3 22  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
 21  1  1  0     0  0
 18 19  1  0     0  0
  7  9  1  0     0  0
 19 20  2  0     0  0
 20  6  1  0     0  0
  1  4  1  0     0  0
  9 10  1  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 23 24  1  0     0  0
 13 23  1  0     0  0
  4  5  1  0     0  0
 14 25  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
  1  2  1  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.88272870434424

><pIC50 value against TTDS00007>
5.34103515733556

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   12.8456  -10.3402    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5620   -9.9269    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5591   -9.0963    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8438   -8.6872    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8384   -7.8651    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5533   -7.4510    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5512   -6.6268    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8350   -6.2156    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1194   -6.6347    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1250   -7.4575    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3437  -10.1822    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1307   -9.9273    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1305   -9.0994    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3423   -8.8452    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8582   -9.5168    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0850   -8.0613    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8314   -5.3906    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5441   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2603   -5.3845    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5405   -4.1501    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9730   -4.9689    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6858   -5.3820    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3980   -4.9672    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3949   -4.1413    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6736   -3.7321    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9644   -4.1493    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2461   -3.7435    0.0000 F   0  0  0  0  0  0           0  0  0
   17.1141   -5.3769    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8473  -11.1629    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5617  -11.5756    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
  1 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDS00007>
7.61978875828839

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.6833   -0.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0292   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1000   -0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4667   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8375    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.6458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.1208    2.3208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.1792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5500    1.4958    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6167   -1.8375    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
 12  6  2  0     0  0
 13  3  2  0     0  0
 14 16  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 20  2  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20 11  1  0     0  0
 21 14  1  0     0  0
 22 17  1  0     0  0
  8 14  2  0     0  0
 12 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.38721614328026

><pIC50 value against TTDS00007>
6.38721614328026

$$$$

          02180811102D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    8.7319  -21.8325    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3411  -22.3847    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1252  -22.1304    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8977  -21.0270    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6793  -20.7697    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2965  -21.3236    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0826  -21.0657    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2528  -20.2543    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6306  -19.7013    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8469  -19.9622    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9477  -22.0887    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9083  -23.9334    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7333  -23.9334    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9901  -23.1492    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3208  -22.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6558  -23.1492    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2174  -24.6014    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8810  -25.3547    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3652  -26.0227    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7751  -22.8954    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3874  -23.4483    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0241  -26.7730    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5075  -27.4406    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3290  -27.3557    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6647  -26.5974    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1793  -25.9330    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
  7  8  2  0     0  0
 13 17  1  0     0  0
  5  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 14 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
 20 11  1  0     0  0
 10  5  1  0     0  0
 19 22  2  0     0  0
 22 23  1  0     0  0
  1 11  1  0     0  0
 23 24  2  0     0  0
 12 13  1  0     0  0
 24 25  1  0     0  0
  2  3  1  0     0  0
 25 26  2  0     0  0
 26 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDS00007>
6.42021640338319

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    7.2819  -16.8166    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2807  -17.6440    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9956  -18.0569    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7120  -17.6435    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7091  -16.8130    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9938  -16.4039    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4271  -18.0549    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4284  -18.8799    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4221  -16.3978    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1789  -16.7340    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7287  -16.1188    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3134  -15.4059    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5072  -15.5806    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5495  -16.2020    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7146  -19.2935    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0026  -18.8783    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2892  -19.2912    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2901  -20.1171    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0102  -20.5283    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7206  -20.1130    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8879  -16.9544    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4024  -17.6225    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7402  -18.3744    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5618  -18.4580    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0445  -17.7838    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7041  -17.0346    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9012  -19.2100    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4197  -19.8799    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8656  -17.8640    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2067  -18.6152    0.0000 C   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 14 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  6  1  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 11 14  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.17392519729917

><pIC50 value against TTDS00007>
6.74472749489669

$$$$

          11280715512D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.1450  -14.6807    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9721  -14.6807    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2282  -13.8944    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5606  -13.4047    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8930  -13.8944    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0151  -13.6415    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6844  -14.1261    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3550  -13.6433    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1018  -12.8560    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2747  -12.8550    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1415  -13.8988    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4592  -15.3513    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2856  -15.3499    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6930  -16.0648    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7581  -13.3447    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5594  -12.5775    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5427  -13.6059    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1547  -13.0526    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9849  -12.2423    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1935  -11.9881    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5849  -12.5389    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5049  -17.4941    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9202  -16.7789    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5112  -16.0674    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6812  -17.4890    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2784  -16.7733    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7117  -14.4113    0.0000 F   0  0  0  0  0  0           0  0  0
   13.5964  -11.6916    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 11 15  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  4  5  1  0     0  0
 15 17  2  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
 10  6  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 14 26  2  0     0  0
  3  6  1  0     0  0
 25 22  2  0     0  0
  5  1  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
  6  7  1  0     0  0
  2 12  1  0     0  0
 25 26  1  0     0  0
  1  2  1  0     0  0
 17 27  1  0     0  0
 12 13  1  0     0  0
 19 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.58502665202918

><pIC50 value against TTDS00007>
6.22914798835786

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -0.6583   -0.3375    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0542   -0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7667   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    2.1500    0.0000 N   0  3  0  0  0  0           0  0  0
    1.5000   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -1.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2458    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5000   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    2.5625    0.0000 O   0  5  0  0  0  0           0  0  0
   -2.8000    2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792    0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.4750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2042   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.0125    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.0958   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    0.0833    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  1  1  0     0  0
  7  5  1  0     0  0
  8  9  1  0     0  0
  9  6  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  4  1  0     0  0
 15  4  2  0     0  0
 16  3  2  0     0  0
 17 19  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21  6  1  0     0  0
 22 23  1  0     0  0
 23 21  2  0     0  0
  8 22  2  0     0  0
 13 17  1  0     0  0
M  CHG  2   4   1  14  -1
M  END

><pIC50 value against TTDS00008>
6.04095860767891

><pIC50 value against TTDS00007>
6.04095860767891

$$$$

  CDK    9/16/09,9:56

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.8027  -19.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016  -20.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164  -21.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146  -19.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300  -19.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334  -20.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526  -21.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730  -20.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695  -19.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9457  -19.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886  -21.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776  -19.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323  -19.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4613  -18.6944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2677  -18.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6800  -19.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012  -19.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110  -18.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937  -17.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739  -17.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412  -18.6871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9017  -17.0871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7235  -17.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1314  -16.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180  -15.6586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8920  -15.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795  -16.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1287  -14.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 16  1  0  0  0  0 
 15 14  1  0  0  0  0 
 14 12  2  0  0  0  0 
  9 12  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 10 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  2  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.3767507096021

><pIC50 value against TTDS00007>
8

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.7833   -0.0500    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0708   -0.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5083    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.7625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0792   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -1.7167    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.6500    1.6000    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  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 16  2  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 19 17  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.61978875828839

><pIC50 value against TTDS00007>
6.61978875828839

$$$$

          11280715512D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.8236   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8224   -5.5648    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5372   -5.9777    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2537   -5.5644    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2508   -4.7338    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5354   -4.3247    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9688   -5.9757    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9701   -6.8007    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9637   -4.3186    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7206   -4.6549    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2703   -4.0397    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8551   -3.3267    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0488   -3.5014    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0911   -4.1228    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2563   -7.2143    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5442   -6.7991    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8309   -7.2121    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8317   -8.0380    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5519   -8.4492    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2623   -8.0339    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4295   -4.8752    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9441   -5.5433    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2818   -6.2952    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1035   -6.3789    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5862   -5.7046    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2458   -4.9554    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4429   -7.1308    0.0000 C   0  0  3  0  0  0           0  0  0
   11.9614   -7.8007    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2638   -7.2129    0.0000 C   0  0  0  0  0  0           0  0  0
 11 14  1  0     0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 14 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  6  1  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.29242982390206

><pIC50 value against TTDS00007>
6.20760831050175

$$$$

          11280715072D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    6.1750   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1750   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1750   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -6.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -6.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -0.5667    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14 16  1  0     0  0
 15 17  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 12  2  0     0  0
 21 20  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 22  1  0     0  0
  4  3  1  0     0  0
 21 13  2  0     0  0
 24 23  2  0     0  0
  9 14  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.02227639471115

><pIC50 value against TTDS00007>
7.22184874961636

$$$$

  SciTegic12111210002D

 32 34  0  0  0  0            999 V2000
    0.1958    4.8792    0.0000 C   0  0
    0.1958    5.7042    0.0000 C   0  0
   -1.2333    2.4083    0.0000 C   0  0
   -0.5208   -3.7792    0.0000 C   0  0
   -0.5208   -2.9542    0.0000 C   0  0
   -1.2333    3.2333    0.0000 N   0  0
   -1.2333   -2.5417    0.0000 C   0  0
    0.9083    4.4667    0.0000 C   0  0
   -1.9500    1.9958    0.0000 N   0  0
   -0.5208    4.4667    0.0000 C   0  0
    0.1958   -2.5417    0.0000 N   0  0
   -1.2333   -1.7167    0.0000 C   0  0
   -0.5208    3.6458    0.0000 C   0  0
   -0.5208    1.9958    0.0000 O   0  0
    0.1958   -4.1917    0.0000 O   0  0
   -1.9500   -1.3042    0.0000 O   0  0
    1.0208    5.7042    0.0000 F   0  0
    0.1958    6.5292    0.0000 F   0  0
   -0.6292    5.7042    0.0000 F   0  0
    0.9083    3.6458    0.0000 C   0  0
   -1.2333   -4.1917    0.0000 N   0  0
   -1.9500    1.1708    0.0000 C   0  0
   -1.9500   -0.4792    0.0000 C   0  0
    0.1958   -1.7167    0.0000 C   0  0
    0.1958    3.2333    0.0000 C   0  0
    1.6250    4.8792    0.0000 Cl  0  0
   -0.5208   -1.3042    0.0000 C   0  0
   -1.2333    0.7583    0.0000 C   0  0
   -2.6625    0.7583    0.0000 C   0  0
   -1.2333   -0.0667    0.0000 C   0  0
   -2.6625   -0.0667    0.0000 C   0  0
   -1.2333   -5.0167    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  5  1  0
  5  7  2  0
  6 13  1  0
  7 12  1  0
  8  1  1  0
  9  3  1  0
 10  1  2  0
 11 24  2  0
 12 16  1  0
 13 10  1  0
 14  3  2  0
 15  4  2  0
 16 23  1  0
 17  2  1  0
 18  2  1  0
 19  2  1  0
 20  8  2  0
 21  4  1  0
 22  9  1  0
 23 30  1  0
 24 27  1  0
 25 13  2  0
 26  8  1  0
 27 12  2  0
 28 22  1  0
 29 22  2  0
 30 28  2  0
 31 29  1  0
 32 21  1  0
 25 20  1  0
 23 31  2  0
  5 11  1  0
M  END

><pIC50 value against TTDS00008>
10.6777807052661

><pIC50 value against TTDS00007>
7.74472749489669

$$$$

  CDK    9/16/09,10:1

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.0518   -2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7831   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9564   -1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5298   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9360    0.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7081   -0.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2538   -0.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0809   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5009    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3312    0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7469    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3366    1.5223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5103    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0921    0.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5155    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9566    1.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7511    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5767    2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6899    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3095    1.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3693    3.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9778    3.7367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0965    3.3997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6417    2.6268    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4866    1.6236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.7195   -2.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3939   -2.5706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27  1  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 26  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 16  2  0  0  0  0 
 16 15  1  0  0  0  0 
 15 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 17 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 21  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 24  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.05060999335509

><pIC50 value against TTDS00007>
5.74472749489669

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.3750  -13.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917  -12.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750  -13.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875  -12.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542  -12.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375  -13.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125  -13.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542  -14.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042  -11.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375  -13.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917  -11.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125  -15.8500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8917  -14.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9042  -11.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167  -14.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167  -13.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250  -12.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167  -14.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2917  -14.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292  -11.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375  -14.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292  -15.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917  -15.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667  -11.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8167  -12.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375  -11.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542  -11.0292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.8042  -16.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000  -13.1542    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  2  1  0     0  0
  5  1  2  0     0  0
  6 10  2  0     0  0
  7  2  2  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12 22  1  0     0  0
 13  3  1  0     0  0
 14 11  2  0     0  0
 15  6  1  0     0  0
 16 13  2  0     0  0
 17  9  2  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20 26  2  0     0  0
 21 18  1  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
 24 11  1  0     0  0
 25 10  1  0     0  0
 26 17  1  0     0  0
 27 20  1  0     0  0
 28 12  1  0     0  0
 29 25  1  0     0  0
  6  8  1  0     0  0
 16  7  1  0     0  0
 14 20  1  0     0  0
 23 12  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.82390874094432

><pIC50 value against TTDS00007>
5.82390874094432

$$$$

  SciTegic12011113442D

 34 37  0  0  0  0            999 V2000
   -0.1964   -3.7466    0.0000 C   0  0
   -0.1973   -4.5759    0.0000 C   0  0
    0.5194   -4.9932    0.0000 C   0  0
    1.2374   -4.5755    0.0000 C   0  0
    1.2352   -3.7437    0.0000 C   0  0
    0.5180   -3.3360    0.0000 C   0  0
    1.9506   -3.3290    0.0000 C   0  0
    2.7080   -3.6573    0.0000 C   0  0
    3.2572   -3.0394    0.0000 C   0  0
    2.8424   -2.3239    0.0000 N   0  0
    2.0337   -2.5017    0.0000 N   0  0
    4.0804   -3.1226    0.0000 N   0  0
    4.4217   -3.8775    0.0000 C   0  0
    3.9365   -4.5493    0.0000 O   0  0
    5.2459   -3.8757    0.0000 C   0  0
    5.6560   -4.5913    0.0000 C   0  0
    6.4795   -4.5899    0.0000 C   0  0
    6.8926   -3.8742    0.0000 C   0  0
    6.4728   -3.1585    0.0000 C   0  0
    5.6507   -3.1634    0.0000 C   0  0
   -0.9095   -3.3334    0.0000 N   0  0
   -1.6239   -3.7444    0.0000 S   0  0
   -2.3369   -3.3313    0.0000 C   0  0
   -1.2147   -4.4549    0.0000 O   0  0
   -2.0388   -4.4549    0.0000 O   0  0
    7.7166   -3.8713    0.0000 N   0  0
    8.1287   -4.5878    0.0000 C   0  0
    8.9493   -4.5870    0.0000 C   0  0
    9.3626   -3.8736    0.0000 N   0  0
    8.9494   -3.1595    0.0000 C   0  0
    8.1226   -3.1587    0.0000 C   0  0
   10.1868   -3.8738    0.0000 C   0  0
   -3.0513   -3.7423    0.0000 C   0  0
   -3.7643   -3.3291    0.0000 C   0  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 22 25  2  0
  9 12  1  0
 18 26  1  0
 26 27  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 15  1  0
 29 32  1  0
  7  8  1  0
 23 33  1  0
 15 16  2  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
5.5654310959658

><pIC50 value against TTDS00007>
5.58335949266172

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   19.3275  -21.3003    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1533  -21.3003    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4085  -20.5150    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7404  -20.0295    0.0000 N   0  0  3  0  0  0           0  0  0
   19.0724  -20.5150    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5570  -22.0114    0.0000 N   0  0  0  0  0  0           0  0  0
   21.3828  -22.0172    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7404  -19.2038    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1168  -20.0937    0.0000 C   0  0  0  0  0  0           0  0  0
   21.8372  -20.4973    0.0000 O   0  0  0  0  0  0           0  0  0
   21.1060  -19.2681    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7905  -22.7353    0.0000 C   0  0  0  0  0  0           0  0  0
   21.8158  -18.8459    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5350  -19.2537    0.0000 C   0  0  0  0  0  0           0  0  0
   23.2443  -18.8324    0.0000 C   0  0  0  0  0  0           0  0  0
   23.2339  -18.0057    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5086  -17.6024    0.0000 C   0  0  0  0  0  0           0  0  0
   21.8023  -18.0262    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3718  -23.4444    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7788  -24.1619    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6055  -24.1683    0.0000 N   0  0  0  0  0  0           0  0  0
   23.0233  -23.4511    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6138  -22.7365    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9427  -17.5843    0.0000 C   0  0  3  0  0  0           0  0  0
   24.6538  -17.1669    0.0000 F   0  0  0  0  0  0           0  0  0
   23.5226  -16.8733    0.0000 F   0  0  0  0  0  0           0  0  0
   24.3628  -18.2952    0.0000 F   0  0  0  0  0  0           0  0  0
   22.4949  -16.7768    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 11 13  1  0     0  0
 24 27  1  0     0  0
 17 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9.79588001734407

><pIC50 value against TTDS00007>
6.67778070526608

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDS00008>
5.673050005834

><pIC50 value against TTDS00007>
6.05948351506743

$$$$

          11280715512D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    7.3319  -11.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3307  -12.2773    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0456  -12.6902    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7620  -12.2769    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7591  -11.4463    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0438  -11.0372    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4771  -12.6882    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4784  -13.5132    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4721  -11.0311    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2289  -11.3674    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7787  -10.7522    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3634  -10.0392    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5572  -10.2139    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5995  -10.8353    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7646  -13.9268    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0526  -13.5116    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3392  -13.9246    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.0602  -15.1617    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7706  -14.7464    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9379  -11.5877    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4524  -12.2558    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7902  -13.0077    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6118  -13.0914    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0945  -12.4171    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7541  -11.6679    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9512  -13.8433    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4697  -14.5132    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7721  -13.9254    0.0000 C   0  0  0  0  0  0           0  0  0
 11 14  1  0     0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  2  0     0  0
 14 21  1  0     0  0
  2  3  2  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  6  1  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.60205999132796

><pIC50 value against TTDS00007>
6.56863623584101

$$$$

          11280715462D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -0.3458   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0583   -2.6917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3750   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2000   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.4833   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.7833   -6.4167    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.5167   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 30  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 34  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 29  1  0     0  0
 34 35  1  0     0  0
 35 33  1  0     0  0
  7  9  1  0     0  0
 19 18  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDS00007>
7.32790214206428

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   12.5481  -14.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5468  -15.4353    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2599  -15.8483    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2579  -14.1949    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9761  -14.6037    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9767  -15.4307    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7634  -15.6858    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7624  -14.3477    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2434  -15.0151    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0269  -14.7641    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0301  -13.9412    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2488  -13.6840    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6925  -15.2516    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6867  -16.0728    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4704  -16.3310    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9581  -15.6653    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4757  -14.9961    0.0000 S   0  0  0  0  0  0           0  0  0
   18.7831  -15.6685    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1928  -16.3847    0.0000 N   0  0  3  0  0  0           0  0  0
   20.0178  -16.3880    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4276  -17.1040    0.0000 N   0  0  0  0  0  0           0  0  0
   20.4332  -15.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   21.2526  -17.1073    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6607  -17.8240    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4850  -17.8275    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9011  -17.1141    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4870  -16.3956    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6641  -16.3956    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8333  -14.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1192  -14.6089    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4051  -14.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6932  -14.6054    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6895  -15.4308    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4043  -15.8449    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1226  -15.4337    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9739  -15.8412    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7775  -17.0976    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7262  -17.1162    0.0000 Cl  0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  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
 15 16  2  0     0  0
 33 36  1  0     0  0
 16 17  1  0     0  0
 19 37  1  0     0  0
 17 13  1  0     0  0
 26 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.67778070526608

><pIC50 value against TTDS00007>
7.19382002601611

$$$$

  SciTegic01181116592D

 32 36  0  0  0  0            999 V2000
   11.4874  -22.7366    0.0000 C   0  0
   12.2031  -22.3237    0.0000 C   0  0
   12.2002  -21.4941    0.0000 C   0  0
   11.4856  -21.0854    0.0000 N   0  0
   10.7733  -22.3242    0.0000 N   0  0
   10.7746  -21.4961    0.0000 C   0  0
    9.9881  -21.2385    0.0000 C   0  0
    9.4997  -21.9083    0.0000 C   0  0
    9.9855  -22.5789    0.0000 N   0  0
   12.9138  -22.7339    0.0000 C   0  0
   12.9138  -23.5591    0.0000 C   0  0
   13.6274  -23.9700    0.0000 C   0  0
   14.3414  -23.5567    0.0000 C   0  0
   14.3374  -22.7284    0.0000 C   0  0
   13.6234  -22.3212    0.0000 C   0  0
   15.0562  -23.9668    0.0000 O   0  0
   15.7688  -23.5526    0.0000 C   0  0
   16.4837  -23.9626    0.0000 C   0  0
   17.1961  -23.5485    0.0000 N   0  0
   17.9110  -23.9634    0.0000 C   0  0
   18.6213  -23.5527    0.0000 C   0  0
   18.6232  -22.7283    0.0000 O   0  0
   17.9085  -22.3161    0.0000 C   0  0
   17.1918  -22.7284    0.0000 C   0  0
    9.5843  -20.5189    0.0000 C   0  0
   10.0051  -19.8090    0.0000 C   0  0
    9.6008  -19.0918    0.0000 C   0  0
    8.7758  -19.0832    0.0000 C   0  0
    8.3568  -19.7979    0.0000 C   0  0
    8.7636  -20.5122    0.0000 C   0  0
    7.5336  -19.7942    0.0000 O   0  0
    8.3695  -18.3687    0.0000 O   0  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  5  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  2  3  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  7 25  1  0
 14 15  2  0
 29 31  1  0
 15 10  1  0
 28 32  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00007>
8.69897000433602

$$$$

          11280715532D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    6.0850   -1.4566    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0839   -2.2841    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7951   -2.6950    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7935   -1.0418    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7911   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5089   -1.4533    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5090   -2.2796    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2951   -2.5336    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7823   -1.8644    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2950   -1.1991    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5526   -0.4142    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3583   -0.2449    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6121    0.5393    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0583    1.1505    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2475    0.9762    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9975    0.1922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3110    1.9359    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1180    2.1117    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3745    2.8932    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6723    1.4983    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4794    1.6702    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0325    1.0536    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8389    1.2251    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0923    2.0112    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5331    2.6259    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7289    2.4514    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3891    0.6153    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  2  3  1  0     0  0
 13 14  1  0     0  0
  3  7  2  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  6  4  2  0     0  0
 14 17  1  0     0  0
  4  1  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
 18 19  2  0     0  0
  8  9  1  0     0  0
 18 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  6  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  4  5  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  6  7  1  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00007>
7.10237290870956

$$$$

          05080814032D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.4277  -10.6248    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2528  -10.6248    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5078   -9.8401    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8402   -9.3551    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1728   -9.8401    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6562  -11.3352    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4811  -11.3410    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8401   -8.5300    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2153   -9.4192    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9351   -9.8225    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2046   -8.5943    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8885  -12.0585    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9137   -8.1725    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6323   -8.5800    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3409   -8.1590    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3307   -7.3331    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6059   -6.9301    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9002   -7.3535    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4701  -12.7669    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8768  -13.4838    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7027  -13.4902    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1202  -12.7736    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7112  -12.0597    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5922   -6.1052    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.0393   -6.9104    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
 11 13  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 16 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.08618614761628

><pIC50 value against TTDS00007>
6.60205999132796

$$$$

  SciTegic07221113202D

 32 34  0  0  0  0            999 V2000
    2.2688   -8.6330    0.0000 Cl  0  0
    7.4439   -7.8291    0.0000 C   0  0
    8.1544   -7.4052    0.0000 C   0  0
    7.4439   -8.6541    0.0000 C   0  0
    8.1486   -6.5802    0.0000 N   0  0
    6.7278   -7.4166    0.0000 C   0  0
    8.8705   -7.8177    0.0000 N   0  0
    6.7278   -9.0666    0.0000 C   0  0
    8.8591   -6.1677    0.0000 C   0  0
    6.0173   -7.8291    0.0000 C   0  0
    6.0173   -8.6541    0.0000 C   0  0
    8.8419   -5.3427    0.0000 C   0  0
    8.1544   -9.0666    0.0000 N   0  0
    9.5466   -4.9302    0.0000 C   0  0
    3.8689  -12.3552    0.0000 N   0  0
    8.8762   -8.6427    0.0000 C   0  0
    9.5752   -6.5802    0.0000 C   0  0
    4.5794  -11.1291    0.0000 C   0  0
    4.5794  -10.3041    0.0000 C   0  0
   10.2684   -5.3255    0.0000 C   0  0
    8.1200   -4.9416    0.0000 F   0  0
    5.3012   -9.0666    0.0000 O   0  0
   10.2798   -6.1505    0.0000 C   0  0
    5.3012   -7.4224    0.0000 O   0  0
    3.8689  -11.5302    0.0000 C   0  0
   10.9845   -4.9130    0.0000 Cl  0  0
    3.1986  -12.8364    0.0000 C   0  0
    4.5278  -12.8479    0.0000 C   0  0
    5.3012   -9.8916    0.0000 C   0  0
    4.5908   -7.8349    0.0000 C   0  0
    4.2700  -13.6271    0.0000 C   0  0
    3.4622  -13.6385    0.0000 C   0  0
  3  2  1  0
  4  2  1  0
  5  3  1  0
  6  2  2  0
  7  3  2  0
  8  4  2  0
  9  5  1  0
 10  6  1  0
 11 10  2  0
 12  9  1  0
 13  4  1  0
 14 12  2  0
 15 25  1  0
 16 13  2  0
 17  9  2  0
 18 19  2  0
 19 29  1  0
 20 23  2  0
 21 12  1  0
 22 11  1  0
 23 17  1  0
 24 10  1  0
 25 18  1  0
 26 20  1  0
 27 15  1  0
 28 15  1  0
 29 22  1  0
 30 24  1  0
 31 28  1  0
 32 27  1  0
  8 11  1  0
 16  7  1  0
 14 20  1  0
 32 31  1  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00007>
7.39794000867204

$$$$

  SciTegic01161211233D

 30 33  0  0  0  0            999 V2000
   10.6207  -14.5090    0.0000 C   0  0
   10.6195  -15.3371    0.0000 C   0  0
   11.3350  -15.7503    0.0000 C   0  0
   11.3332  -14.0958    0.0000 C   0  0
   12.0492  -14.5054    0.0000 C   0  0
   12.0500  -15.3329    0.0000 C   0  0
   12.7660  -15.7443    0.0000 N   0  0
   12.7603  -14.0908    0.0000 C   0  0
   12.7677  -16.5700    0.0000 C   0  0
   13.4836  -16.9814    0.0000 C   0  0
   13.5162  -14.4199    0.0000 C   0  0
   14.0644  -13.8059    0.0000 N   0  0
   13.6498  -13.0948    0.0000 N   0  0
   12.8454  -13.2694    0.0000 N   0  0
   14.8862  -13.8412    0.0000 C   0  0
   15.2677  -14.5747    0.0000 C   0  0
   16.0920  -14.6099    0.0000 C   0  0
   16.5356  -13.9125    0.0000 C   0  0
   16.1490  -13.1779    0.0000 C   0  0
   15.3260  -13.1462    0.0000 C   0  0
   13.4820  -17.8047    0.0000 C   0  0
   14.1971  -18.2160    0.0000 C   0  0
   14.9123  -17.8016    0.0000 N   0  0
   14.9080  -16.9716    0.0000 C   0  0
   14.1923  -16.5640    0.0000 C   0  0
   16.5893  -12.4794    0.0000 Cl  0  0
   17.3606  -13.9463    0.0000 C   0  0
   18.1832  -13.9459    0.0000 F   0  0
   17.3439  -14.7719    0.0000 F   0  0
   17.3808  -13.1209    0.0000 F   0  0
  6  7  1  0
  1  2  2  0
 15 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
  9 10  1  0
 10 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  1  0
 24 25  2  0
 25 10  1  0
  3  6  2  0
 19 26  1  0
 11 12  1  0
 18 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  2  0
 27 29  1  0
 14  8  1  0
 27 30  1  0
M  END

><pIC50 value against TTDS00008>
6.03151705144607

><pIC50 value against TTDS00007>
5.94692155651658

$$$$

          11280714502D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.0250  -15.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417  -15.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250  -16.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375  -14.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042  -15.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625  -15.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042  -16.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542  -14.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875  -15.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875  -16.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417  -13.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417  -16.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542  -13.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -16.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417  -18.1042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4625  -18.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042  -19.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750  -14.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792  -13.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167  -13.6042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4667  -16.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0875  -14.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667  -15.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875  -18.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667  -19.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042  -13.5792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4667  -17.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042  -18.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875  -19.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417  -17.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250  -18.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500  -15.7125    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  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 12  2  0     0  0
 15 30  1  0     0  0
 16 15  1  0     0  0
 17 29  2  0     0  0
 18  8  2  0     0  0
 19 22  2  0     0  0
 20 11  1  0     0  0
 21 10  1  0     0  0
 22 18  1  0     0  0
 23  9  1  0     0  0
 24 16  1  0     0  0
 25 16  2  0     0  0
 26 19  1  0     0  0
 27 21  1  0     0  0
 28 24  2  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 15  1  0     0  0
 32 23  1  0     0  0
 10  7  1  0     0  0
 14  6  1  0     0  0
 13 19  1  0     0  0
 17 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDS00007>
7

$$$$

          02180811102D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -4.9931   -8.6775    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1679   -8.6775    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9110   -7.8932    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5805   -7.4063    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2457   -7.8932    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6837   -9.3457    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0202  -10.0992    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5358  -10.7674    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1258   -7.6393    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5133   -8.1923    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9531   -6.8323    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1679   -6.5784    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5571   -7.1327    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7725   -6.8794    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5993   -6.0716    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2167   -5.5177    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9989   -5.7740    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8770  -11.5180    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3935  -12.1858    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5717  -12.1009    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2359  -11.3424    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7215  -10.6778    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0469   -4.7102    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2626   -4.4535    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5335   -4.2345    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5003   -3.6633    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.0251   -5.2438    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
  8 18  2  0     0  0
  3  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22  8  1  0     0  0
  9 11  1  0     0  0
 16 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 12 13  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.55284196865778

><pIC50 value against TTDS00007>
6.34678748622466

$$$$

  SciTegic10191216002D

 28 32  0  0  0  0            999 V2000
    7.8985   -3.6939    0.0000 C   0  0
    7.8974   -4.5208    0.0000 C   0  0
    8.6119   -4.9334    0.0000 C   0  0
    8.6101   -3.2813    0.0000 C   0  0
    9.3251   -3.6903    0.0000 C   0  0
    9.3253   -4.5208    0.0000 C   0  0
   10.1154   -4.7773    0.0000 C   0  0
   10.1150   -3.4334    0.0000 C   0  0
   10.6047   -4.1089    0.0000 C   0  0
   11.3986   -3.8520    0.0000 C   0  0
   11.3995   -3.0174    0.0000 N   0  0
   10.6061   -2.7588    0.0000 N   0  0
   12.0674   -4.3365    0.0000 C   0  0
   12.0665   -5.1611    0.0000 C   0  0
   12.8505   -5.4167    0.0000 S   0  0
   13.3360   -4.7501    0.0000 C   0  0
   12.8519   -4.0825    0.0000 C   0  0
    8.6121   -5.7580    0.0000 C   0  0
    7.8981   -6.1704    0.0000 N   0  0
    9.3263   -6.1700    0.0000 O   0  0
    7.1857   -5.7596    0.0000 C   0  0
    6.4739   -6.1685    0.0000 C   0  0
    6.4699   -6.9935    0.0000 C   0  0
    7.1839   -7.4078    0.0000 C   0  0
    7.9020   -6.9971    0.0000 C   0  0
    5.7613   -5.7538    0.0000 C   0  0
    5.7642   -4.9292    0.0000 O   0  0
    5.0457   -6.1636    0.0000 O   0  0
  2  3  1  0
  3  6  2  0
  6  7  1  0
  7  9  1  0
  8  5  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
 10 13  1  0
  8  9  1  0
  3 18  1  0
  1  2  2  0
 18 19  1  0
  5  4  2  0
 18 20  2  0
 19 21  1  0
  4  1  1  0
  5  6  1  0
  9 10  2  0
 10 11  1  0
 19 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 22 26  1  0
 12  8  2  0
 26 27  2  0
 13 14  2  0
 26 28  1  0
M  END

><pIC50 value against TTDS00008>
5.31515463835559

><pIC50 value against TTDS00007>
5.51144928349956

$$$$

          02180811102D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -5.2307    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4055    0.0625    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.1486    0.8468    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8181    1.3337    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4833    0.8468    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9212   -0.6057    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2577   -1.3592    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7734   -2.0274    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3634    1.1007    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7509    0.5478    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1907    1.9077    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4055    2.1616    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7947    1.6073    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0101    1.8606    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8368    2.6684    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4543    3.2223    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2364    2.9661    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1146   -2.7780    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6310   -3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8093   -3.3609    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4735   -2.6023    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9590   -1.9378    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0519    2.9233    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7419    3.1426    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2894    3.7137    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1872    2.1335    0.0000 F   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
  8 18  2  0     0  0
  3  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22  8  1  0     0  0
  9 11  1  0     0  0
 15 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
  2  6  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.31875876262441

><pIC50 value against TTDS00007>
6.42021640338319

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.4000   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4000   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1125   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.1917    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
    6.8250   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -3.4917    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  7  2  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10 20  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 12  2  0     0  0
 16  9  1  0     0  0
 17  5  1  0     0  0
 18  7  1  0     0  0
 19 23  1  0     0  0
 20 24  2  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 25 17  2  0     0  0
 26 25  1  0     0  0
  4  3  1  0     0  0
 26 18  2  0     0  0
 15 11  1  0     0  0
 10 19  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00007>
6.82390874094432

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.7833   -0.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0708   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    0.7833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5083    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792    0.7583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.0792   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -1.7292    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.6500    1.6083    0.0000 F   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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 16  2  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 19 17  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.38721614328026

><pIC50 value against TTDS00007>
6.38721614328026

$$$$

          11280715492D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
    5.3699  -24.9945    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0850  -24.5831    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7988  -24.9967    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0863  -23.7581    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5098  -24.5839    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2231  -24.9968    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2223  -25.8227    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5021  -26.2339    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917  -25.8186    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9355  -26.2372    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6441  -26.6548    0.0000 N   0  3  0  0  0  0           0  0  0
   10.3566  -27.0715    0.0000 N   0  5  0  0  0  0           0  0  0
    6.0744  -26.2261    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4979  -27.0589    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9380  -24.5851    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5092  -23.7589    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3461  -25.0027    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3703  -24.5894    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3675  -23.7588    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3479  -23.3497    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0609  -24.5898    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0586  -23.7643    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7713  -23.3513    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4868  -23.7627    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4851  -24.5915    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7718  -25.0007    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7699  -22.5263    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4837  -22.1126    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4800  -21.2867    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1930  -20.8731    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9091  -21.2844    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9078  -22.1137    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1943  -22.5236    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6234  -20.8717    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.7642  -20.8765    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0782  -23.3450    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0751  -22.5200    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0830  -25.0012    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7969  -24.5876    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5120  -24.9990    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2258  -24.5853    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9409  -24.9967    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6547  -24.5831    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  1  2  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  9 13  1  0     0  0
 23 27  1  0     0  0
  6  7  2  0     0  0
 27 28  1  0     0  0
  8 14  1  0     0  0
 28 29  2  0     0  0
  2  4  2  0     0  0
 29 30  1  0     0  0
  6 15  1  0     0  0
 30 31  2  0     0  0
  7  8  1  0     0  0
 31 32  1  0     0  0
  5 16  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
 31 34  1  0     0  0
 21 17  2  0     0  0
 29 35  1  0     0  0
  8  9  2  0     0  0
 17 18  1  0     0  0
 36 37  1  0     0  0
 19 36  1  0     0  0
  9  3  1  0     0  0
 18 19  2  0     0  0
 38 39  1  0     0  0
 18 38  1  0     0  0
  3  5  2  0     0  0
 39 40  1  0     0  0
 19 20  1  0     0  0
 40 41  1  0     0  0
 20 22  2  0     0  0
 41 42  1  0     0  0
  7 10  1  0     0  0
 42 43  1  0     0  0
 43  1  1  0     0  0
M  CHG  2  11   1  12  -1
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00007>
5.49485002168009

$$$$

  SciTegic01161211232D

 32 34  0  0  0  0            999 V2000
   -3.9072    2.7019    0.0000 C   0  0
   -3.9091    1.5019    0.0000 O   0  0
   -2.6111    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
    1.2995    2.9981    0.0000 N   0  0
    2.6003    3.7467    0.0000 C   0  0
    3.8969    2.9922    0.0000 C   0  0
    5.1985    3.7378    0.0000 C   0  0
    6.2356    3.1342    0.0000 O   0  0
    5.2037    5.2377    0.0000 C   0  0
    6.2450    5.8341    0.0000 C   0  0
    3.9072    5.9922    0.0000 C   0  0
    2.6056    5.2467    0.0000 C   0  0
    1.5685    5.8503    0.0000 F   0  0
    2.5929    0.7486    0.0000 N   0  0
    2.5929   -0.7486    0.0000 C   0  0
    1.2964   -1.4973    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9091   -1.5019    0.0000 O   0  0
   -3.9067   -3.0027    0.0000 C   0  0
   -5.2049   -3.7560    0.0000 C   0  0
   -5.2047   -5.2560    0.0000 C   0  0
   -6.5036   -6.0062    0.0000 C   0  0
   -7.8028   -5.2564    0.0000 N   0  0
   -8.8419   -5.8566    0.0000 C   0  0
   -7.8030   -3.7564    0.0000 C   0  0
   -6.5041   -3.0062    0.0000 C   0  0
    9.0059   -0.0027    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15  8  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20  5  1  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 25  1  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDS00007>
7.60205999132796

$$$$

          11280714502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    6.4667  -16.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917  -15.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750  -16.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4667  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417  -16.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167  -16.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792  -15.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042  -16.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417  -17.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000  -14.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292  -15.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875  -17.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5042  -17.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250  -15.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -17.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417  -19.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542  -14.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0125  -16.6167    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0417  -14.8042    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.9042  -18.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042  -16.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875  -18.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3542  -18.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625  -19.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917  -16.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667  -18.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875  -19.3292    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  3  1  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14  7  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 27  1  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
 26 29  1  0     0  0
 27 30  1  0     0  0
 28 24  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 11 10  1  0     0  0
 16  9  1  0     0  0
 14 17  2  0     0  0
 26 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDS00007>
7.15490195998574

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    5.2781    1.2085    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0002    1.6116    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7065    1.1869    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7251    2.8410    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0064    2.4361    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4405    2.4173    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4274    1.5924    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1342    1.1705    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8544    1.5724    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8635    2.4005    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1561    2.8187    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4968   -0.8271    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3239   -0.8271    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5795   -0.0405    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9103    0.4458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2412   -0.0405    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7283   -1.5393    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5554   -1.5452    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9103    1.2729    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2888    0.3813    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0105   -0.0228    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9637   -2.2645    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5443   -2.9747    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9520   -3.6934    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7799   -3.6998    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1985   -2.9814    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7884   -2.2656    0.0000 C   0  0  0  0  0  0           0  0  0
  3  7  1  0     0  0
  6  7  1  0     0  0
  1  2  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
  7  8  2  0     0  0
 13 17  1  0     0  0
  6  4  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 15 19  1  0     0  0
 14 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
 20  1  1  0     0  0
  4  5  2  0     0  0
 18 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 11  6  2  0     0  0
 23 24  1  0     0  0
 12 13  1  0     0  0
 24 25  2  0     0  0
  5  2  1  0     0  0
 25 26  1  0     0  0
  2  3  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.2839966563652

><pIC50 value against TTDS00007>
6.55284196865778

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    6.3792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6667   -2.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -0.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6667    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    1.3708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.0917    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10 22  2  0     0  0
 11  8  2  0     0  0
 12  8  1  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 12  2  0     0  0
 16 11  1  0     0  0
 17 13  1  0     0  0
 18  5  1  0     0  0
 19  4  1  0     0  0
 20  7  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 14  1  0     0  0
 24 14  2  0     0  0
 25 19  2  0     0  0
 26 25  1  0     0  0
  6  3  1  0     0  0
 13 16  2  0     0  0
 26 20  2  0     0  0
 21 10  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.45593195564972

><pIC50 value against TTDS00007>
5.63827216398241

$$$$

          11280715532D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -0.3131  -13.1419    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1001  -12.3432    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2726  -13.7275    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6986  -12.1301    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2797  -12.7164    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0783  -12.4987    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2865  -11.7052    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7065  -11.1232    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9101  -11.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3540  -16.7201    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3480  -17.5511    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6324  -17.9576    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6386  -16.3066    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6386  -15.4816    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9159  -16.7161    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9144  -17.5402    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1287  -17.7965    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6449  -17.1274    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1306  -16.4605    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8787  -15.6710    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0713  -15.5048    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8152  -14.7195    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3702  -14.1063    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1839  -14.2831    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4331  -15.0684    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1192  -13.3166    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3289  -10.7574    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6618  -13.0766    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2380  -13.6532    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2411  -12.4946    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0867  -13.6627    0.0000 F   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 16  2  0     0  0
 15 13  2  0     0  0
 13 10  1  0     0  0
 13 14  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 23 26  1  0     0  0
 26  1  1  0     0  0
  9 27  1  0     0  0
  1  2  1  0     0  0
  6 28  1  0     0  0
  1  3  2  0     0  0
 28 29  1  0     0  0
  2  4  1  0     0  0
 28 30  1  0     0  0
  4  5  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDS00007>
7.1249387366083

$$$$

          02180811102D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   10.2197  -16.3538    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0051  -16.0987    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6149  -16.6514    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9534  -15.0349    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1709  -15.2924    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5705  -15.5848    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3968  -16.3984    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1213  -14.2264    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9055  -13.9677    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3554  -15.3280    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9702  -15.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1784  -18.2003    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0041  -18.2003    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2612  -17.4153    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5913  -16.9282    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9256  -17.4153    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4887  -18.8689    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1520  -19.6229    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6366  -20.2915    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0469  -17.1613    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6598  -17.7147    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2952  -21.0425    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7791  -21.7107    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6013  -21.6257    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9373  -20.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4515  -20.2017    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  7  1  0     0  0
  1  2  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
  4  8  1  0     0  0
 13 17  1  0     0  0
  6  4  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
 14 20  1  0     0  0
  6 10  1  0     0  0
 20 21  2  0     0  0
 20  1  1  0     0  0
  4  5  2  0     0  0
 19 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
 12 13  1  0     0  0
 23 24  2  0     0  0
  5  2  1  0     0  0
 24 25  1  0     0  0
  6  7  2  0     0  0
 25 26  2  0     0  0
 26 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.04575749056067

><pIC50 value against TTDS00007>
5.9100948885606

$$$$

          11280715072D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    7.0167   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3000   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0167   -4.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0167   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -6.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3000   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -0.3417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5875   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -6.5542    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 21  1  0     0  0
 10  7  1  0     0  0
 11 16  2  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 15  1  0     0  0
 17 14  2  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20 22  1  0     0  0
 21 23  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
  4  3  1  0     0  0
 11 17  1  0     0  0
  9 20  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.06048074738138

><pIC50 value against TTDS00007>
6.58502665202918

$$$$

          05080814032D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
    7.3444   -5.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3432   -6.1857    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0581   -6.5985    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0563   -4.9455    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7716   -5.3547    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7719   -6.1857    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5624   -6.4423    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5619   -5.0977    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0520   -5.7736    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8463   -5.5165    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8471   -4.6815    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0534   -4.4228    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5154   -6.0013    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5146   -6.8263    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2990   -7.0821    0.0000 S   0  0  0  0  0  0           0  0  0
   12.7846   -6.4151    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3003   -5.7472    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0583   -7.4235    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3439   -7.8362    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6293   -7.4239    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3441   -8.6612    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5395   -6.6041    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7325   -6.4328    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3202   -7.1474    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8724   -7.7602    0.0000 O   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
 20 22  2  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDS00007>
7.04575749056067

$$$$

          11280715222D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    8.3125   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -2.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0917   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -4.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0917   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.3875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8792   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.2542    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5375   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3125   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5750   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -6.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 13  1  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10  3  1  0     0  0
 11  7  2  0     0  0
 12 14  1  0     0  0
 13  4  2  0     0  0
 14 15  2  0     0  0
 15  7  1  0     0  0
 16 26  1  0     0  0
 17 21  1  0     0  0
 18  3  1  0     0  0
 19  9  2  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 16  1  0     0  0
 23 16  1  0     0  0
 24 25  1  0     0  0
 25 12  1  0     0  0
 26 24  1  0     0  0
 27 17  1  0     0  0
 28 18  2  0     0  0
 29 18  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 10  5  2  0     0  0
  8  6  2  0     0  0
 31 32  2  0     0  0
  9 12  1  0     0  0
 20 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.88605664769316

><pIC50 value against TTDS00007>
7.09691001300806

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -4.6723   -7.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6734   -8.2857    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9586   -8.6985    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2422   -8.2852    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2450   -7.4547    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9604   -7.0455    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5270   -8.6966    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5258   -9.5216    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5321   -7.0395    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7752   -7.3757    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2255   -6.7605    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6407   -6.0475    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4470   -6.2222    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4047   -6.8437    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2396   -9.9352    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9516   -9.5200    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6649   -9.9329    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6641  -10.7588    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9439  -11.1700    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2336  -10.7547    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0777   -6.1744    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8996   -6.2632    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3819   -5.5947    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0435   -4.8413    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2182   -4.7604    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2604   -5.4298    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -4.1714    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3459   -4.2535    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1292   -5.0458    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5583   -3.4500    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1417   -4.4625    0.0000 F   0  0  0  0  0  0           0  0  0
  8 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  2  0     0  0
 14 21  1  0     0  0
  2  3  2  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  6  1  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 28 30  1  0     0  0
  4  7  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.45593195564972

><pIC50 value against TTDS00007>
6.03151705144607

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   11.2660   -0.8663    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0910   -0.8663    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3460   -0.0816    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6785    0.4034    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0111   -0.0816    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4944   -1.5767    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3194   -1.5826    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6785    1.2284    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0536    0.3391    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7734   -0.0640    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0428    1.1642    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7267   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7520    1.5859    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4706    1.1783    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1792    1.5993    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1689    2.4252    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4442    2.8282    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7385    2.4049    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3084   -3.0084    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7151   -3.7253    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5410   -3.7317    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9584   -3.0152    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5493   -2.3011    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8774    2.8478    0.0000 O   0  0  0  0  0  0           0  0  0
   16.5977    2.4456    0.0000 C   0  0  3  0  0  0           0  0  0
   17.3070    2.0350    0.0000 F   0  0  0  0  0  0           0  0  0
   17.0056    3.1628    0.0000 F   0  0  0  0  0  0           0  0  0
   16.1947    1.7257    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 16 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.04095860767891

><pIC50 value against TTDS00007>
5.67366413907125

$$$$

          11280715162D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    1.9417    3.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542    1.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4792    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    3.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042    5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250    4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -0.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2417    5.1667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7292    5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625    4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875    5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125    5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6792    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375    4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167    5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  6  2  0     0  0
  9  8  1  0     0  0
 10 18  1  0     0  0
 11 14  1  0     0  0
 12 19  2  0     0  0
 13  2  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 17 25  1  0     0  0
 18 13  1  0     0  0
 19  6  1  0     0  0
 20 12  1  0     0  0
 21  4  1  0     0  0
 22  5  1  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 21  2  0     0  0
 28 27  1  0     0  0
  2  5  1  0     0  0
 20  9  2  0     0  0
 22 28  2  0     0  0
 16 11  1  0     0  0
 17 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.22184874961636

><pIC50 value against TTDS00007>
5.85078088734462

$$$$

          02180811102D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    8.6925    0.6376    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5175    0.6376    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7744    1.4217    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1050    1.9085    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4399    1.4217    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0018   -0.0305    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6653   -0.7839    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1495   -1.4519    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5594    1.6756    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1718    1.1227    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7322    2.4824    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5171    2.7363    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1278    2.1820    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9123    2.4353    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0856    3.2429    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4682    3.7968    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6862    3.5405    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8084   -2.2024    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2918   -2.8701    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1134   -2.7852    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4492   -2.0268    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9637   -1.3623    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6552    1.6764    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8703    3.4978    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4834    2.9457    0.0000 C   0  0  3  0  0  0           0  0  0
   15.0640    2.3627    0.0000 F   0  0  0  0  0  0           0  0  0
   15.0520    3.5436    0.0000 F   0  0  0  0  0  0           0  0  0
   13.9166    2.3461    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
  8 18  2  0     0  0
  3  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22  8  1  0     0  0
  9 11  1  0     0  0
  5 23  1  0     0  0
  1  2  1  0     0  0
 15 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.92445303860747

><pIC50 value against TTDS00007>
5.64781748188864

$$$$

          11280715452D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -1.0208   -0.2000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3083   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4000   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4375   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    0.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4500   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.8417    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.8958    1.4583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8292    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375    1.8708    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  1  1  0     0  0
  6  4  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  3  2  0     0  0
 11  6  2  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 15  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 13  2  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21  6  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 18 16  2  0     0  0
 11 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.88605664769316

><pIC50 value against TTDS00007>
5.88605664769316

$$$$

  SciTegic01161211243D

 32 35  0  0  0  0            999 V2000
   -3.4707   -2.5410    0.0000 C   0  0
   -3.4719   -3.3636    0.0000 C   0  0
   -2.7531   -3.7785    0.0000 C   0  0
   -2.7550   -2.1307    0.0000 C   0  0
   -2.0446   -2.5370    0.0000 C   0  0
   -2.0443   -3.3636    0.0000 C   0  0
   -1.2571   -3.6185    0.0000 N   0  0
   -0.7742   -2.9590    0.0000 C   0  0
   -1.2577   -2.2862    0.0000 C   0  0
    0.0503   -2.9631    0.0000 O   0  0
   -1.0002   -1.4963    0.0000 C   0  0
   -1.5568   -0.8831    0.0000 C   0  0
   -1.3033   -0.0982    0.0000 C   0  0
   -1.8591    0.5100    0.0000 C   0  0
   -2.6605    0.3336    0.0000 C   0  0
   -2.9166   -0.4481    0.0000 C   0  0
   -2.3635   -1.0617    0.0000 C   0  0
   -0.1998   -1.3240    0.0000 N   0  0
    0.0575   -0.5342    0.0000 C   0  0
    0.8526   -0.3642    0.0000 C   0  0
    1.1101    0.4248    0.0000 C   0  0
    0.5577    1.0346    0.0000 C   0  0
   -0.2512    0.8541    0.0000 C   0  0
   -0.5000    0.0743    0.0000 C   0  0
   -4.1902   -3.7874    0.0000 C   0  0
   -4.9134   -3.3733    0.0000 O   0  0
   -4.1898   -4.6119    0.0000 O   0  0
   -5.6256   -3.7923    0.0000 C   0  0
    0.8068    1.8187    0.0000 C   0  0
    1.6104    1.9950    0.0000 N   0  0
    1.8594    2.7791    0.0000 C   0  0
    2.1649    1.3873    0.0000 C   0  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 11 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
  9 11  2  0
 23 24  2  0
 24 19  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 22 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 30 31  1  0
 14 15  2  0
 30 32  1  0
M  END

><pIC50 value against TTDS00008>
7.19382002601611

><pIC50 value against TTDS00007>
6.7619538968712

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -1.0223  -22.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0234  -22.8773    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3086  -23.2902    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3104  -21.6372    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4050  -22.0463    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4052  -22.8774    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1957  -23.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1953  -21.7893    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6853  -22.4653    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4796  -22.2081    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4805  -21.3732    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6867  -21.1145    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1488  -22.6930    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479  -23.5180    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9323  -23.7737    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4180  -23.1068    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9337  -22.4389    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3084  -24.1152    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0227  -24.5279    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7373  -24.1156    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0225  -25.3529    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2430  -23.1076    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -23.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917  -23.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042  -23.8186    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292  -23.8186    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5388  -24.5337    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3630  -24.5341    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7764  -23.8191    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3594  -23.1022    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5366  -23.1054    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4517  -24.5283    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1663  -24.1160    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8806  -24.5287    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5952  -24.1164    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3096  -24.5291    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 16 22  1  0     0  0
 22 23  3  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 12  8  2  0     0  0
 26 27  2  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  7  9  1  0     0  0
 20 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
 14 15  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.56863623584101

><pIC50 value against TTDS00007>
6.86646109162978

$$$$

          02180811102D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   11.1762  -21.8564    0.0000 N   0  0  3  0  0  0           0  0  0
   11.4331  -21.0718    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7635  -20.5849    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6605  -22.5247    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3240  -23.2784    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8084  -23.9467    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2185  -20.8179    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8311  -21.3711    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3912  -20.0108    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1765  -19.7568    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7874  -20.3113    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5722  -20.0579    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7455  -19.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1279  -18.6960    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3456  -18.9523    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4671  -24.6974    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9508  -25.3653    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7726  -25.2804    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1085  -24.5217    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6229  -23.8570    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5306  -18.9949    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1439  -19.5473    0.0000 C   0  0  3  0  0  0           0  0  0
   16.7032  -20.0498    0.0000 F   0  0  0  0  0  0           0  0  0
   10.3508  -21.8564    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0985  -21.0728    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5919  -20.1610    0.0000 F   0  0  0  0  0  0           0  0  0
   16.7482  -18.9850    0.0000 F   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  5  6  1  0     0  0
 13 14  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  2  7  1  0     0  0
  6 16  2  0     0  0
  3 25  1  0     0  0
 16 17  1  0     0  0
  7  8  2  0     0  0
 17 18  2  0     0  0
 24  1  1  0     0  0
 18 19  1  0     0  0
  7  9  1  0     0  0
 19 20  2  0     0  0
 20  6  1  0     0  0
  1  4  1  0     0  0
 13 21  1  0     0  0
  9 10  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
  4  5  1  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 22 26  1  0     0  0
  1  2  1  0     0  0
 22 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.10237290870956

><pIC50 value against TTDS00007>
5.36957212497498

$$$$

  CDK    9/16/09,10:1

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.4190   -8.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1502   -7.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3236   -7.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8968   -6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3030   -6.0459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0751   -6.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6212   -6.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4482   -6.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8683   -6.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6985   -6.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1144   -5.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7040   -4.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8776   -4.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4594   -5.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8826   -5.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3238   -4.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1182   -3.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9438   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0570   -5.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6765   -4.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363   -3.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3448   -2.4244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4636   -2.7614    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0087   -3.5344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8535   -4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0866   -8.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7611   -8.7322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27  1  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  7  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 26  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 16  2  0  0  0  0 
 16 15  1  0  0  0  0 
 15 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 17 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 21  1  0  0  0  0 
 26 27  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 24  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.30980391997149

><pIC50 value against TTDS00007>
6.17392519729917

$$$$

  CDK    9/16/09,9:49

 25 28  0  0  0  0  0  0  0  0999 V2000
   -0.5043    1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2120    1.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    2.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192    1.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225    2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    2.7917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963    2.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696    0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6519    1.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703    0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -0.7193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343   -2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255   -2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921   -3.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -3.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -2.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -2.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  2  0  0  0  0 
  5  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  6  1  0  0  0  0 
 20 21  2  0  0  0  0 
  9 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.06048074738138

><pIC50 value against TTDS00007>
5.72124639904717

$$$$

          11280715322D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.8375   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -5.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9750   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -5.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2667   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.7375    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6875   -5.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4125   -1.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2542   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.4000    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  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13 11  2  0     0  0
 14 23  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17 20  2  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 10  7  1  0     0  0
  6 15  1  0     0  0
 17 13  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00007>
6.52287874528034

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    2.6375    2.5452    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0117    1.7949    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2688    1.3844    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6939    2.2161    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3680    1.0529    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.2348    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2359   -0.0648    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5211   -0.4777    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8047   -0.0644    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8075    0.7662    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5229    1.1753    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0895   -0.4757    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0883   -1.3007    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0946    1.1814    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3377    0.8451    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7880    1.4603    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2032    2.1733    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0095    1.9986    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0328    1.3772    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8021   -1.7143    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5141   -1.2991    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2274   -1.7121    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2266   -2.5380    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5064   -2.9492    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7961   -2.5339    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5152    2.0464    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3371    1.9577    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8194    2.6261    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4810    3.3795    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6557    3.4604    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1771    2.7911    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
  2  5  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 14  2  0     0  0
  9 10  1  0     0  0
 16 19  1  0     0  0
  2  3  1  0     0  0
 13 20  1  0     0  0
 10 11  2  0     0  0
 20 21  2  0     0  0
 11  6  1  0     0  0
 21 22  1  0     0  0
  1  2  1  0     0  0
 22 23  2  0     0  0
  9 12  1  0     0  0
 23 24  1  0     0  0
  6  7  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  1  0     0  0
 19 26  1  0     0  0
  2  4  1  0     0  0
 26 27  2  0     0  0
 10 14  1  0     0  0
 27 28  1  0     0  0
 14 15  1  0     0  0
 28 29  2  0     0  0
  7  8  1  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 28  1  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.32790214206428

><pIC50 value against TTDS00007>
6.14874165128093

$$$$

          11280715332D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    5.6042   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8292   -3.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -4.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1167   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -2.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417   -5.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1875   -1.9917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5250   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -4.1125    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  3  2  0     0  0
  5  1  1  0     0  0
  6 21  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  5  2  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13 15  2  0     0  0
 14 12  2  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18 16  2  0     0  0
 19 17  2  0     0  0
 20 11  2  0     0  0
 21 28  1  0     0  0
 22 25  2  0     0  0
 23 16  1  0     0  0
 24 14  1  0     0  0
 25 20  1  0     0  0
 26 12  1  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 14 10  1  0     0  0
  9 19  1  0     0  0
 22 18  1  0     0  0
  4 13  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00007>
7.39794000867204

$$$$

          11280715422D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    1.9917    1.6833    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.1708   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5083   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2792    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8167    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958   -2.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.9917   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8458    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6 10  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 17  2  0     0  0
 15 11  1  0     0  0
 16  8  2  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19 15  2  0     0  0
 20 19  1  0     0  0
 21 14  1  0     0  0
 22 11  2  0     0  0
 23 22  1  0     0  0
 24 23  2  0     0  0
 25 21  1  0     0  0
 26 18  1  0     0  0
 14  6  1  0     0  0
  7  4  2  0     0  0
 24 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDS00007>
6.18708664335714

$$$$

          11280715462D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    2.5000   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0667   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5000    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    0.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3542    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.9875    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0833   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917    2.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000    0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3625   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -3.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 11  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  7  1  0     0  0
 14  8  2  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  7  2  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
 22 10  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 27  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 29 21  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 24  1  0     0  0
 33 23  1  0     0  0
  4  8  1  0     0  0
 19 18  1  0     0  0
 10 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.14874165128093

><pIC50 value against TTDS00007>
5.52287874528034

$$$$

          11280715542D 1   1.00000     0.00000     0

 41 46  0     0  0            999 V2000
   -2.2749  -15.2440    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2762  -16.0716    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5632  -16.4845    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5652  -14.8312    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8470  -15.2401    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8464  -16.0670    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0597  -16.3221    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0607  -14.9840    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4202  -15.6515    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2037  -15.4003    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2069  -14.5776    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4256  -14.3205    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8692  -15.8880    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8635  -16.7091    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6471  -16.9672    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1348  -16.3017    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6524  -15.6323    0.0000 S   0  0  0  0  0  0           0  0  0
    3.9598  -16.3048    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9912  -16.4830    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7027  -16.0625    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7037  -15.2447    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4192  -14.8249    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1310  -15.2340    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1350  -16.0590    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4209  -16.4733    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8441  -14.8191    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3694  -17.0209    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1944  -17.0241    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6041  -17.7402    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6097  -16.3113    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4291  -17.7434    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8372  -18.4601    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6614  -18.4637    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0776  -17.7502    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6634  -17.0318    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8406  -17.0317    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0709  -19.1799    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9541  -17.7337    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1291  -17.7305    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7139  -18.4433    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8889  -18.4402    0.0000 C   0  0  0  0  0  0           0  0  0
  2 19  1  0     0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  2  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  1  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 27 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 16 18  1  0     0  0
 39 40  1  0     0  0
  1  2  1  0     0  0
 40 41  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.76700388960785

><pIC50 value against TTDS00007>
5.64531544604527

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   11.2591   -7.4051    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8478   -8.1233    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2566   -8.8327    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8453   -9.5465    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0976  -10.3276    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4314  -10.8106    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7672  -10.3291    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0210   -9.5465    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6100   -8.8332    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0200   -8.1215    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8480   -5.8228    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6522   -5.9556    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0376   -5.2101    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4494   -4.6262    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7334   -5.0387    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8497   -5.0851    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4361   -5.6675    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1719   -5.2943    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0483   -4.4812    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2320   -4.3490    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9060   -5.6743    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0209   -6.6913    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8478   -6.6913    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6198   -5.2629    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5768   -3.8096    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3384   -5.6745    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0464   -5.2624    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0464   -4.4358    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3308   -4.0210    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6139   -4.4317    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7640   -4.0247    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  4  8  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
  2 10  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 11  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  2  0     0  0
 13 16  1  0     0  0
 18 21  1  0     0  0
 12 22  1  0     0  0
 22 23  1  0     0  0
 23  1  1  0     0  0
 21 24  1  0     0  0
 14 25  1  0     0  0
 24 26  2  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 24  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.01772876696043

><pIC50 value against TTDS00007>
5.83268266525182

$$$$

  SciTegic01161211233D

 27 30  0  0  0  0            999 V2000
   -4.7938  -21.1673    0.0000 C   0  0
   -4.7950  -21.9956    0.0000 C   0  0
   -4.0794  -22.4088    0.0000 C   0  0
   -4.0812  -20.7541    0.0000 C   0  0
   -3.3651  -21.1637    0.0000 C   0  0
   -3.3643  -21.9914    0.0000 C   0  0
   -2.6483  -22.4028    0.0000 N   0  0
   -2.6540  -20.7491    0.0000 C   0  0
   -2.6466  -23.2286    0.0000 C   0  0
   -1.9306  -23.6400    0.0000 C   0  0
   -1.8980  -21.0782    0.0000 C   0  0
   -1.3498  -20.4642    0.0000 N   0  0
   -1.7644  -19.7530    0.0000 N   0  0
   -2.5688  -19.9277    0.0000 N   0  0
   -0.5278  -20.4994    0.0000 C   0  0
   -0.1462  -21.2331    0.0000 C   0  0
    0.6781  -21.2683    0.0000 C   0  0
    1.1217  -20.5708    0.0000 C   0  0
    0.7351  -19.8362    0.0000 C   0  0
   -0.0880  -19.8044    0.0000 C   0  0
   -1.9322  -24.4635    0.0000 C   0  0
   -1.2170  -24.8748    0.0000 C   0  0
   -0.5017  -24.4604    0.0000 N   0  0
   -0.5060  -23.6302    0.0000 C   0  0
   -1.2218  -23.2226    0.0000 C   0  0
    1.9469  -20.6046    0.0000 Cl  0  0
    1.1755  -19.1376    0.0000 Cl  0  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  6  7  1  0
  1  2  2  0
 15 16  2  0
  8  5  1  0
 16 17  1  0
  5  4  2  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 15  1  0
 12 15  1  0
  9 10  1  0
 10 21  2  0
  8 11  2  0
 21 22  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  1  0
 24 25  2  0
 25 10  1  0
  3  6  2  0
 18 26  1  0
 11 12  1  0
 19 27  1  0
M  END

><pIC50 value against TTDS00008>
6.20065945054642

><pIC50 value against TTDS00007>
6.18708664335714

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.6208   -0.1542    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0917   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8042   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    0.5583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0333   -0.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5292   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3458    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    0.6500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.2417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.4833    1.4958    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4833    2.3333    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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 16  2  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 22 21  1  0     0  0
 19 17  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.45593195564972

><pIC50 value against TTDS00007>
6.45593195564972

$$$$

          02180811102D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    2.7215   -8.8065    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5467   -8.8065    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8036   -8.0222    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1341   -7.5353    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4690   -8.0222    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0310   -9.4747    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6945  -10.2282    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1788  -10.8964    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5888   -7.7683    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2013   -8.3213    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7615   -6.9614    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5467   -6.7074    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1574   -7.2617    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9420   -7.0085    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1153   -6.2008    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4978   -5.6468    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7157   -5.9031    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8376  -11.6470    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3211  -12.3148    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1429  -12.2298    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4787  -11.4714    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9931  -10.8068    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6677   -4.8393    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4520   -4.5825    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2480   -4.3637    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2142   -3.7923    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6894   -5.3728    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
  8 18  2  0     0  0
  3  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22  8  1  0     0  0
  9 11  1  0     0  0
 16 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 24 26  1  0     0  0
 12 13  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.67778070526608

><pIC50 value against TTDS00007>
6.49485002168009

$$$$

          11280715532D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
   -2.1558    1.9846    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1570    1.1570    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4441    0.7441    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4460    2.3974    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7279    1.9886    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7273    1.1616    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0594    0.9065    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0585    2.2446    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5394    1.5772    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3229    1.8283    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3262    2.6510    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5447    2.9082    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9883    1.3407    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9827    0.5195    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7663    0.2615    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2539    0.9270    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7715    1.5963    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0789    0.9238    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8721    0.7456    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5836    1.1661    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5845    1.9839    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3000    2.4037    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0119    1.9946    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.0159    1.1696    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3016    0.7554    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7249    2.4095    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4886    0.2077    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3136    0.2045    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7233   -0.5116    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7289    0.9173    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5483   -0.5148    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9565   -1.2314    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7807   -1.2351    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1967   -0.5216    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7827    0.1968    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9598    0.1969    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1900   -1.9513    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0733   -0.5051    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2483   -0.5019    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8330   -1.2148    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 27 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 16 18  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.45593195564972

><pIC50 value against TTDS00007>
7.22914798835786

$$$$

          11280715222D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    3.7542   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.5583    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0417   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417    0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3292    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -2.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7167   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000    2.2333    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1792    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5375    2.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6875    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1208    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958    3.0583    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  1  1  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12 13  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15 14  2  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18 24  1  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
 21 16  2  0     0  0
 22 25  1  0     0  0
 23 19  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 18  1  0     0  0
 27 18  1  0     0  0
  7  6  2  0     0  0
  8  5  2  0     0  0
 12 15  1  0     0  0
 21 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00007>
7.63827216398241

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -3.8598  -23.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8609  -24.2398    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1461  -24.6527    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4297  -24.2394    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4325  -23.4088    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1479  -22.9997    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7145  -24.6507    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7133  -25.4757    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7196  -22.9936    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9627  -23.3299    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4130  -22.7147    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8282  -22.0017    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6345  -22.1764    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4078  -22.7978    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4271  -25.8893    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1391  -25.4741    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8524  -25.8871    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8516  -26.7130    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1314  -27.1242    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4211  -26.7089    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7462  -23.5502    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2607  -24.2183    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5985  -24.9702    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4201  -25.0539    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9029  -24.3796    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625  -23.6304    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7595  -25.8058    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7240  -24.4598    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7167  -25.2833    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7167  -23.6333    0.0000 F   0  0  0  0  0  0           0  0  0
    3.5449  -24.5416    0.0000 F   0  0  0  0  0  0           0  0  0
  8 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  1  0     0  0
 14 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  6  1  1  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 25 28  1  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 11 14  1  0     0  0
 28 30  1  0     0  0
  4  7  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.06048074738138

><pIC50 value against TTDS00007>
6.92081875395237

$$$$

  CDK    9/16/09,10:1

 26 28  0  0  0  0  0  0  0  0999 V2000
   15.0599  -13.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8124  -13.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9887  -13.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5709  -12.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9743  -11.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7454  -12.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5745  -11.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3045  -12.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1300  -12.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5508  -11.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9991  -10.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000   -9.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736   -9.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3481  -10.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7538  -11.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3762  -11.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8010  -11.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3963  -10.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5665  -10.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1496  -11.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5226  -10.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6947  -10.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5304   -9.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5172  -11.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7294  -13.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3931  -14.4450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
  4  6  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 16  2  0  0  0  0 
  5  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  8  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3 25  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 14 21  1  0  0  0  0 
 25 26  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 23  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.45593195564972

><pIC50 value against TTDS00007>
6.50863830616573

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   11.8234   -3.2862    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8220   -4.1137    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5351   -4.5267    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5331   -2.8734    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2512   -3.2822    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2517   -4.1091    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0384   -4.3642    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0375   -3.0262    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5185   -3.6937    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3019   -3.4425    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3052   -2.6198    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5237   -2.3626    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9674   -3.9302    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9618   -4.7513    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7454   -5.0094    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2330   -4.3438    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7507   -3.6745    0.0000 S   0  0  0  0  0  0           0  0  0
   18.0580   -4.3471    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4676   -5.0631    0.0000 N   0  0  3  0  0  0           0  0  0
   19.2926   -5.0663    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7024   -5.7824    0.0000 N   0  0  0  0  0  0           0  0  0
   19.7079   -4.3534    0.0000 O   0  0  0  0  0  0           0  0  0
   20.5274   -5.7856    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9355   -6.5023    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7597   -6.5058    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1758   -5.7924    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7617   -5.0740    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9388   -5.0739    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1085   -2.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3944   -3.2874    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6805   -2.8743    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9684   -3.2839    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9649   -4.1092    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6796   -4.5234    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3978   -4.1121    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2493   -4.5196    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0524   -5.7759    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0008   -5.7945    0.0000 F   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  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
 15 16  2  0     0  0
 33 36  1  0     0  0
 16 17  1  0     0  0
 19 37  1  0     0  0
 17 13  1  0     0  0
 26 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDS00007>
7.08092190762393

$$$$

          11280715512D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -3.4056  -17.0000    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4068  -17.8273    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6919  -18.2402    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9755  -17.8269    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9784  -16.9963    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6937  -16.5872    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2604  -18.2382    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2591  -19.0632    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2654  -16.5811    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5086  -16.9174    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0412  -16.3022    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3741  -15.5892    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1803  -15.7639    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8620  -16.3853    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9729  -19.4768    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6849  -19.0616    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3983  -19.4746    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3974  -20.3005    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6773  -20.7117    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9669  -20.2964    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2004  -17.1377    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7149  -17.8058    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0527  -18.5577    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8743  -18.6414    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3570  -17.9671    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0166  -17.2179    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2137  -19.3933    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4958  -19.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250  -18.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542  -20.1448    0.0000 C   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
  8 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  4  5  2  0     0  0
 14 21  1  0     0  0
  2  3  2  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  6  1  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 24 27  1  0     0  0
 13  9  2  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 27 29  1  0     0  0
 11 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDS00007>
6.31875876262441

$$$$

  Mrv0541 04051115152D          

 40 44  0  0  0  0            999 V2000
    0.7750    1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    2.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    4.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -4.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -4.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345   -2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965   -3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -3.3266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895   -3.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -2.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    0.9396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    3.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    2.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 34  1  0  0  0  0
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  4 40  2  0  0  0  0
  8  5  1  0  0  0  0
  5 39  1  0  0  0  0
  9  6  2  0  0  0  0
 35  7  2  0  0  0  0
 37  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 12 36  1  0  0  0  0
 37 12  2  0  0  0  0
 35 13  1  0  0  0  0
 13 36  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 33 17  2  0  0  0  0
 38 18  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 29  2  0  0  0  0
 21 32  1  0  0  0  0
 22 32  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00007>
7.46852108295774

$$$$

  Mrv0541 04051115152D          

 31 34  0  0  0  0            999 V2000
    0.9387    3.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    3.4431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887    3.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    4.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    4.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    2.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637    0.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    1.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492    2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    0.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022   -0.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3327   -0.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627   -1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271   -2.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325   -3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -2.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3832   -1.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886   -2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735   -2.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940   -2.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3295   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -1.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  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
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDS00007>
6.43179827593301

$$$$

          02180811102D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    9.9236   -7.0087    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7083   -6.7538    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3175   -7.3061    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6557   -5.6911    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8740   -5.9483    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2723   -6.2405    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0987   -7.0532    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8235   -4.8833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.0564   -5.9839    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8833   -8.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7083   -8.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9651   -8.0701    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2958   -7.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6308   -8.0701    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1924   -9.5222    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8560  -10.2755    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3402  -10.9435    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7501   -7.8162    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3624   -8.3691    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9991  -11.6939    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4825  -12.3615    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3040  -12.2765    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6397  -11.5183    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1543  -10.8539    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8500   -5.7667    0.0000 F   0  0  0  0  0  0           0  0  0
   12.8191   -5.1937    0.0000 F   0  0  0  0  0  0           0  0  0
   13.2959   -6.7734    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  3  7  1  0     0  0
 11 15  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  6  4  1  0     0  0
 12 18  1  0     0  0
  6  9  1  0     0  0
 18 19  2  0     0  0
 18  1  1  0     0  0
 10 11  1  0     0  0
 17 20  2  0     0  0
 20 21  1  0     0  0
  4  5  2  0     0  0
 21 22  2  0     0  0
  5  2  1  0     0  0
 22 23  1  0     0  0
  6  7  2  0     0  0
 23 24  2  0     0  0
 24 17  1  0     0  0
  2  3  2  0     0  0
  9 25  1  0     0  0
 11 12  1  0     0  0
  9 26  1  0     0  0
 12 13  2  0     0  0
  9 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.02227639471115

><pIC50 value against TTDS00007>
6.0087739243075

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.1500   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6292   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1292   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1250   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3792   -0.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9792   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6917    0.1958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792    1.4250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1167    1.4333    0.0000 F   0  0  0  0  0  0           0  0  0
   10.4125   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6250   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1250    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  7  1  0     0  0
 10 11  1  0     0  0
 11  5  2  0     0  0
 12 17  1  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 14  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24  4  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 18  1  0     0  0
 28 22  1  0     0  0
 29 26  1  0     0  0
 30 23  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 29  1  0     0  0
  2  3  1  0     0  0
  9 10  2  0     0  0
 13 20  1  0     0  0
 18 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.17392519729917

><pIC50 value against TTDS00007>
8.17392519729917

$$$$

          05080814032D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -1.7467  -15.1409    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7478  -15.9680    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333  -16.3807    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0351  -14.7282    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3199  -15.1373    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3197  -15.9680    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4705  -16.2245    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4701  -14.8804    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9600  -15.5560    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7540  -15.2990    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7549  -14.4643    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9614  -14.2057    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4230  -15.7837    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4221  -16.6084    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2063  -16.8641    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6918  -16.1973    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2077  -15.5296    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0331  -17.2054    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3187  -17.6176    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7471  -17.6180    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4615  -17.2058    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1757  -17.6184    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8900  -17.2062    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1755  -18.4431    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  2  0     0  0
  5  4  2  0     0  0
 18 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.38721614328026

><pIC50 value against TTDS00007>
6.61978875828839

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    4.0886  -20.9754    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9137  -20.9754    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1687  -20.1906    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5012  -19.7056    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8338  -20.1906    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3171  -21.6858    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1422  -21.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5012  -18.8805    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8764  -19.7697    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5962  -20.1730    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8656  -18.9448    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5496  -22.4092    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5749  -18.5230    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2935  -18.9306    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0022  -18.5095    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9918  -17.6836    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2671  -17.2805    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5614  -17.7040    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1312  -23.1176    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5379  -23.8346    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3639  -23.8410    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7814  -23.1244    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3722  -22.4103    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2534  -16.4556    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9610  -16.0314    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6679  -15.6123    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5386  -15.3227    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3864  -16.7383    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
  7 12  1  0     0  0
 24 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
 11 13  1  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.45593195564972

><pIC50 value against TTDS00007>
6.11918640771921

$$$$

          11280715472D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    2.1917    1.5583    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3000   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7625   -0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1083   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667    1.5583    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0167    1.5583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.5125    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
   -3.4500   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3875   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7958    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6 10  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 17  2  0     0  0
 15 11  2  0     0  0
 16  8  2  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 21  2  0     0  0
 23 22  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 18  1  0     0  0
 27 24  1  0     0  0
 14  6  1  0     0  0
  7  4  2  0     0  0
 23 19  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.53760200210104

><pIC50 value against TTDS00007>
5.71219827006977

$$$$

          11280715342D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.9417   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -7.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6250   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6625   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -9.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792  -10.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -1.7125    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 11  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  1  2  0     0  0
 11 12  1  0     0  0
 12  4  1  0     0  0
 13 24  2  0     0  0
 14  6  2  0     0  0
 15  3  2  0     0  0
 16  8  1  0     0  0
 17  2  2  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 22  2  0     0  0
 21  6  1  0     0  0
 22 25  1  0     0  0
 23 28  2  0     0  0
 24 29  1  0     0  0
 25 12  2  0     0  0
 26  7  2  0     0  0
 27 14  1  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 17  1  0     0  0
 31 21  2  0     0  0
 32 30  2  0     0  0
 33 31  1  0     0  0
 32 26  1  0     0  0
  5 20  1  0     0  0
 13 23  1  0     0  0
 14 18  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.93554201077308

><pIC50 value against TTDS00007>
6.88605664769316

$$$$

          05080814032D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   20.2728  -19.5945    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0979  -19.5945    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3529  -18.8099    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6854  -18.3249    0.0000 N   0  0  3  0  0  0           0  0  0
   20.0180  -18.8099    0.0000 N   0  0  0  0  0  0           0  0  0
   21.5013  -20.3050    0.0000 N   0  0  0  0  0  0           0  0  0
   22.3263  -20.3109    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6854  -17.4998    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0605  -18.3891    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7803  -18.7923    0.0000 O   0  0  0  0  0  0           0  0  0
   22.0497  -17.5641    0.0000 N   0  0  0  0  0  0           0  0  0
   22.7336  -21.0283    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7589  -17.1423    0.0000 C   0  0  0  0  0  0           0  0  0
   23.4775  -17.5499    0.0000 C   0  0  0  0  0  0           0  0  0
   24.1861  -17.1289    0.0000 C   0  0  0  0  0  0           0  0  0
   24.1758  -16.3030    0.0000 C   0  0  0  0  0  0           0  0  0
   23.4511  -15.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7454  -16.3233    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3153  -21.7368    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7220  -22.4537    0.0000 C   0  0  0  0  0  0           0  0  0
   23.5479  -22.4601    0.0000 N   0  0  0  0  0  0           0  0  0
   23.9654  -21.7435    0.0000 C   0  0  0  0  0  0           0  0  0
   23.5562  -21.0294    0.0000 C   0  0  0  0  0  0           0  0  0
   23.4374  -15.0751    0.0000 Cl  0  0  0  0  0  0           0  0  0
  7 12  1  0     0  0
  2  6  1  0     0  0
 11 13  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  2  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  3  9  1  0     0  0
 12 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  5  1  2  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
  1  2  1  0     0  0
 17 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.49214412830417

><pIC50 value against TTDS00007>
5.68613277963085

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   -4.6473   -8.1791    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6484   -9.0065    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9336   -9.4194    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2172   -9.0060    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2200   -8.1755    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9354   -7.7664    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5071   -7.7603    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7911   -8.1701    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5102   -6.9353    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7973   -6.5201    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0861   -6.9335    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0973   -5.2835    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8068   -5.7004    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5020   -9.4174    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5008  -10.2424    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2159  -10.6544    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7831  -11.4728    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7876  -10.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6731  -12.6976    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4993  -11.8909    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2139  -11.4770    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8276  -12.0300    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4901  -12.7837    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3763   -5.6931    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3757   -6.5175    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3338   -5.2769    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0502   -5.6883    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625   -5.2738    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7598   -4.4479    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0387   -4.0383    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3293   -4.4553    0.0000 C   0  0  0  0  0  0           0  0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
 16 21  2  0     0  0
  7  8  2  0     0  0
 20 17  1  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
 20 21  1  0     0  0
  7  9  1  0     0  0
  4  5  2  0     0  0
  9 10  1  0     0  0
  2  3  2  0     0  0
 10 11  2  0     0  0
 19 20  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 25  2  0     0  0
 11 25  1  0     0  0
  5  6  1  0     0  0
 24 12  1  0     0  0
  6  1  2  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
 13 10  1  0     0  0
 28 29  2  0     0  0
  1  2  1  0     0  0
 29 30  1  0     0  0
  4 14  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.16115090926275

><pIC50 value against TTDS00007>
5.94309514866353

$$$$

          11280715452D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.7833   -0.0542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.0708   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1958   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3542   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5000    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    0.7708    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.0667   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.7042    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.6458    1.5958    0.0000 Cl  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  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 16  2  0     0  0
 15  5  1  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 19 17  2  0     0  0
 10 14  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.60205999132796

><pIC50 value against TTDS00007>
6.60205999132796

$$$$

          11280715462D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
   -0.4708   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3250   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3792    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.3042    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0458   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292    1.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -0.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6125   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417    2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15  6  2  0     0  0
 16  9  2  0     0  0
 17  5  2  0     0  0
 18 20  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 30  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 34  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 29  1  0     0  0
 34 33  1  0     0  0
  7  9  1  0     0  0
 19 18  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00007>
7.38721614328026

$$$$

          11280715502D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -3.7334  -10.9834    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9084  -10.9834    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.6516  -10.1992    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3209   -9.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9859  -10.1992    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3221   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -8.4739    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8666   -9.9454    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2543  -10.4983    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6939   -9.1387    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6095   -7.6489    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4269  -11.3050    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2137  -11.5541    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3865  -12.3600    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7738  -12.9139    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9856  -12.6562    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8165  -11.8509    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8930   -7.2356    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8939   -6.4114    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6096   -5.9991    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3258   -6.4172    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3214   -7.2400    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3713  -13.2069    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2083  -13.7875    0.0000 F   0  0  0  0  0  0           0  0  0
    0.1962  -12.6081    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9353  -13.8090    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.9454  -13.7208    0.0000 Cl  0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  1  0     0  0
 15 16  2  0     0  0
  3  8  1  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  3  4  2  0     0  0
 11 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22 11  1  0     0  0
  7 11  1  0     0  0
 16 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
  9 12  1  0     0  0
 23 25  1  0     0  0
  4  6  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
 15 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDS00007>
6.14266750356873

$$$$

          11280715542D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
   11.2688   -9.1162    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2674   -9.9437    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9805  -10.3566    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9785   -8.7034    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6967   -9.1121    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6972   -9.9391    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4839  -10.1942    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4829   -8.8561    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9638   -9.5236    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7474   -9.2725    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7506   -8.4498    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9692   -8.1925    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4129   -9.7601    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4071  -10.5813    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1908  -10.8393    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6784  -10.1737    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1961   -9.5045    0.0000 S   0  0  0  0  0  0           0  0  0
   17.5034  -10.1770    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9130  -10.8931    0.0000 N   0  0  3  0  0  0           0  0  0
   18.7380  -10.8963    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1478  -11.6124    0.0000 N   0  0  0  0  0  0           0  0  0
   19.1534  -10.1834    0.0000 O   0  0  0  0  0  0           0  0  0
   19.9728  -11.6156    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3809  -12.3322    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2051  -12.3357    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6212  -11.6224    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2071  -10.9040    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3843  -10.9039    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5540   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8399   -9.1174    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1259   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4139   -9.1139    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4103   -9.9392    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1250  -10.3533    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8433   -9.9421    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6947  -10.3496    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4978  -11.6059    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6145  -13.0521    0.0000 Cl  0  0  0  0  0  0           0  0  0
   22.4462  -11.6245    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  2  0     0  0
 23 24  2  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  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
 15 16  2  0     0  0
 33 36  1  0     0  0
 16 17  1  0     0  0
 19 37  1  0     0  0
 17 13  1  0     0  0
 25 38  1  0     0  0
  8  9  1  0     0  0
 26 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDS00007>
7.44369749923271

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   19.4076  -11.0060    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1236  -10.5929    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1208   -9.7628    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4058   -9.3537    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6931  -10.5934    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6897   -9.7649    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9007   -9.5120    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4164  -10.1843    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9062  -10.8525    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6427   -8.7287    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4032   -8.5335    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1185   -8.1213    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1182   -7.2974    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4033   -6.8849    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6871   -7.3022    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6909   -8.1247    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4015   -6.0602    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1147   -5.6464    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1129   -4.8218    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8298   -6.0571    0.0000 N   0  0  0  0  0  0           0  0  0
   21.5430   -5.6433    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2582   -6.0558    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9709   -5.6427    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9696   -4.8172    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2496   -4.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5398   -4.8221    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2450   -3.5820    0.0000 C   0  0  3  0  0  0           0  0  0
   22.2399   -2.7570    0.0000 F   0  0  0  0  0  0           0  0  0
   23.0696   -3.5772    0.0000 F   0  0  0  0  0  0           0  0  0
   21.4204   -3.5872    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  4 11  1  0     0  0
  6  7  1  0     0  0
 14 17  1  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 27 29  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.76955107862173

><pIC50 value against TTDS00007>
8.30102999566398

$$$$

          11280715472D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.2750   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7542   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1750   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3917   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2542   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2500   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9625   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5042   -1.6375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1042   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8167   -1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042    0.2083    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2417    0.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7500   -3.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5875   -4.8042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.5375   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0542   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  5  2  0     0  0
 12 17  1  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  6  1  0     0  0
 16 15  1  0     0  0
 17 16  2  0     0  0
 18 21  1  0     0  0
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 20 14  2  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 23  7  1  0     0  0
 24  4  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 18  1  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 26  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 31  1  0     0  0
  2  3  1  0     0  0
  7 10  2  0     0  0
 13 20  1  0     0  0
 18 12  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.76955107862173

><pIC50 value against TTDS00007>
7.76955107862173

$$$$

          02180811102D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   11.2083   -7.4959    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0333   -7.4959    0.0000 N   0  0  3  0  0  0           0  0  0
   12.2901   -6.7117    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6208   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9558   -6.7117    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5174   -8.1639    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1810   -8.9172    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6652   -9.5852    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0751   -6.4579    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6874   -7.0108    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2477   -5.6512    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0327   -5.3973    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6433   -5.9515    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4277   -5.6982    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6009   -4.8907    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9836   -4.3370    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2017   -4.5932    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3241  -10.3355    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8075  -11.0031    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6290  -10.9182    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9647  -10.1599    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4793   -9.4955    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3856   -4.6358    0.0000 C   0  0  3  0  0  0           0  0  0
   17.1792   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1482   -3.8457    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6246   -5.4255    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  2  3  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  3  4  2  0     0  0
  8 18  2  0     0  0
  3  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  5  1  2  0     0  0
 21 22  2  0     0  0
 22  8  1  0     0  0
  9 11  1  0     0  0
 15 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  1  0     0  0
  2  6  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.48148606012211

><pIC50 value against TTDS00007>
6.22914798835786

$$$$

  Mrv0541 04051115152D          

 38 40  0  0  0  0            999 V2000
   -5.2295   -3.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194   -4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1493   -2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290   -2.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189   -3.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1788   -2.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714   -2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516   -0.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414   -0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8793   -3.4502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -2.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815   -2.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0986   -1.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1714    0.1358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    1.5390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387    2.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    3.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    1.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 30  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  2  0  0  0  0
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 10 11  2  0  0  0  0
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 11 12  1  0  0  0  0
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 12 32  2  0  0  0  0
 12 33  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
 15 33  2  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 24 38  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 35  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.92081875395237

><pIC50 value against TTDS00007>
6.72124639904717

$$$$
