
          03140815512D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   10.3296  -24.5309    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3284  -25.3585    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0413  -25.7714    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7608  -25.3580    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7576  -24.5269    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0394  -24.1181    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6148  -24.1190    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6133  -25.7700    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8993  -25.3565    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9007  -24.5321    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4701  -24.1108    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1865  -24.5198    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8990  -24.1038    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6114  -24.5154    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3234  -24.1001    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3197  -23.2742    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5981  -22.8653    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8891  -23.2831    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0316  -22.8572    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7487  -23.2652    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0264  -22.0322    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7538  -24.0902    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0421  -24.5027    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0470  -25.3269    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7646  -25.7358    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4789  -25.3144    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4705  -24.4914    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1802  -24.0707    0.0000 O   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  1  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  2  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  7 10  1  0     0  0
 19 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
  5 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  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
  1  2  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.52287874528034

><pIC50 value against TTDR01156>
6.69897000433602

$$$$

          11280715012D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.1042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2500   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.9083    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9625   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.5250    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  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.26760624017703

><pIC50 value against TTDR01156>
8.26760624017703

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    9.4625   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2042   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5917   -4.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7667   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7875   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4125   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -1.2167    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  2  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  6  1  0     0  0
 10 14  2  0     0  0
 11 13  1  0     0  0
 12 15  1  0     0  0
 13 12  2  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16  4  1  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
  7  5  2  0     0  0
 11  6  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.95860731484178

><pIC50 value against TTDR01156>
5.95860731484178

$$$$

          03140815512D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   11.3192    2.7821    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3180    1.9545    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0309    1.5416    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7503    1.9550    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7471    2.7861    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0289    3.1949    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4596    3.2022    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1760    2.7932    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4554    4.0271    0.0000 O   0  0  0  0  0  0           0  0  0
   14.1801    1.9682    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4677    1.5547    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4715    0.7305    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1886    0.3206    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9033    0.7412    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8961    1.5640    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6067    1.9831    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6029    1.5431    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8890    1.9566    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1740    1.5451    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8902    2.7816    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7634    0.3162    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0081    0.6484    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4589    0.0329    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8746   -0.6798    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6808   -0.5046    0.0000 S   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
  2 17  1  0     0  0
 17 18  1  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 18 20  2  0     0  0
 21 22  2  0     0  0
  8 10  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 12 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.15490195998574

><pIC50 value against TTDR01156>
7.30980391997149

$$$$

          11280715202D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.7250   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  1  2  0     0  0
  7  5  1  0     0  0
  8 14  1  0     0  0
  9  7  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  4  2  0     0  0
 13 10  2  0     0  0
 14 18  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 11  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 21  1  0     0  0
 13  5  1  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.67778070526608

><pIC50 value against TTDR01156>
6.67778070526608

$$$$

  SciTegic01161211242D

 29 31  0  0  0  0            999 V2000
   11.5283  -22.4834    0.0000 C   0  0
   11.5264  -23.3066    0.0000 C   0  0
   12.2383  -23.7197    0.0000 C   0  0
   12.9565  -23.3063    0.0000 C   0  0
   12.9510  -22.4757    0.0000 C   0  0
   12.2397  -22.0707    0.0000 C   0  0
   10.8131  -22.0712    0.0000 O   0  0
   10.8111  -23.7188    0.0000 O   0  0
   10.0955  -23.3063    0.0000 C   0  0
   13.6663  -22.0635    0.0000 C   0  0
   14.3798  -22.4747    0.0000 C   0  0
   15.0917  -22.0620    0.0000 C   0  0
   15.0917  -21.2372    0.0000 O   0  0
   16.5228  -22.0582    0.0000 C   0  0
   17.2352  -22.4742    0.0000 C   0  0
   17.9464  -22.0578    0.0000 C   0  0
   17.9465  -21.2322    0.0000 C   0  0
   17.2255  -20.8243    0.0000 C   0  0
   16.5178  -21.2390    0.0000 C   0  0
   18.6618  -20.8200    0.0000 C   0  0
   18.6618  -19.9956    0.0000 O   0  0
   10.8131  -21.2470    0.0000 C   0  0
   10.0083  -22.4874    0.0000 C   0  0
    9.2002  -22.3163    0.0000 C   0  0
    8.7879  -23.0320    0.0000 C   0  0
    9.3411  -23.6452    0.0000 C   0  0
   15.8083  -22.4707    0.0000 N   0  0
   19.3746  -21.2354    0.0000 N   0  0
   20.0903  -20.8250    0.0000 O   0  0
  1  7  1  0
  7 22  1  0
  2  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
  9 23  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26  9  1  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
 20 28  1  0
 12 27  1  0
 27 14  1  0
 28 29  1  0
M  END

><pIC50 value against TTDS00095>
5.39794000867204

><pIC50 value against TTDR01156>
5.39794000867204

$$$$

  SciTegic01161211212D

 19 19  0  0  0  0            999 V2000
    2.0145  -17.8292    0.0000 C   0  0
    2.7289  -18.2417    0.0000 C   0  0
    2.7289  -19.0667    0.0000 O   0  0
    3.4434  -17.8292    0.0000 N   0  0
    4.1579  -18.2417    0.0000 O   0  0
    1.3000  -18.2417    0.0000 C   0  0
    0.5855  -17.8292    0.0000 C   0  0
   -0.1289  -18.2417    0.0000 C   0  0
   -0.8434  -17.8292    0.0000 C   0  0
   -1.5579  -18.2417    0.0000 C   0  0
   -2.2724  -17.8292    0.0000 N   0  0
   -2.9868  -18.2417    0.0000 C   0  0
   -3.7013  -17.8292    0.0000 C   0  0
   -2.9868  -19.0667    0.0000 O   0  0
   -3.6998  -17.0031    0.0000 C   0  0
   -4.4134  -16.5907    0.0000 C   0  0
   -5.1289  -17.0032    0.0000 C   0  0
   -5.1262  -17.8325    0.0000 C   0  0
   -4.4120  -18.2412    0.0000 C   0  0
  9 10  1  0
  2  3  2  0
 10 11  1  0
  1  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  1  0
  6  7  1  0
 12 14  2  0
  2  4  1  0
 13 15  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
 19 13  1  0
M  END

><pIC50 value against TTDS00095>
6.24565166428898

><pIC50 value against TTDR01156>
6.24565166428898

$$$$

  CDK    12/20/10,14:45

 21 22  0  0  0  0  0  0  0  0999 V2000
   11.2458   -8.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0333   -8.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5167   -9.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2458   -9.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0292   -9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3417   -9.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7500   -9.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750   -9.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8167   -8.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292   -7.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917   -9.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9875  -10.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2917   -7.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   -8.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8125  -10.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   -7.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833   -8.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833   -7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708   -8.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6708   -7.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  2  1  0  0  0  0 
  4  1  2  0  0  0  0 
  5  1  1  0  0  0  0 
  6  4  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  7  2  0  0  0  0 
  9  8  1  0  0  0  0 
 10  5  1  0  0  0  0 
 11  5  2  0  0  0  0 
 12  9  2  0  0  0  0 
 13  9  1  0  0  0  0 
 14  2  1  0  0  0  0 
 15 10  1  0  0  0  0 
 16 13  1  0  0  0  0 
 17 15  1  0  0  0  0 
 18 15  2  0  0  0  0 
 19 17  2  0  0  0  0 
 20 18  1  0  0  0  0 
 21 19  1  0  0  0  0 
  3  6  2  0  0  0  0 
 20 21  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.25963731050576

><pIC50 value against TTDR01156>
6.90308998699194

$$$$

          11280715322D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4292   -3.3750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9667   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 33  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 23  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 13 31  1  1     0  0
 18 32  1  6     0  0
 33 38  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 25  1  0     0  0
 37 28  1  0     0  0
 38 39  1  0     0  0
 39 32  1  0     0  0
 40 27  1  0     0  0
 41 42  1  0     0  0
 42 30  2  0     0  0
 43 40  1  0     0  0
 44 34  1  0     0  0
 43 31  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 41 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.13076828026902

><pIC50 value against TTDR01156>
7.13076828026902

$$$$

          11280714502D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.2792   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -1.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1292   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4375    0.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042    0.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5625   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0125    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6 13  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 10  1  0     0  0
 13 11  2  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
 16 19  1  0     0  0
 17  3  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21  9  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 12  6  2  0     0  0
  5 15  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.50863830616573

><pIC50 value against TTDR01156>
6.50863830616573

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    1.1667    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    0.2875    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6542    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6167   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3375    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4250   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333   -2.6375    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  2  1  0     0  0
  8 17  1  0     0  0
  9  6  2  0     0  0
 10  8  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16  5  1  0     0  0
 17 21  1  0     0  0
 18 11  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 14  2  0     0  0
 26 25  1  0     0  0
 27 20  2  0     0  0
 28 19  1  0     0  0
 29 27  1  0     0  0
  2  5  1  0     0  0
 16 26  2  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.92081875395237

><pIC50 value against TTDR01156>
7.92081875395237

$$$$

          11280715192D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
   -2.0833    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0833   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5125    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.7000    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3708    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12 10  1  0     0  0
 13  9  1  0     0  0
 14  8  2  0     0  0
 15 13  2  0     0  0
 14 15  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.43179827593301

><pIC50 value against TTDR01156>
6.43179827593301

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 22  0     1  0            999 V2000
    1.8667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9833    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8542   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2875   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2917   -1.6417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1417   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7000   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 16  1  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  5  1  0     0  0
  8  4  2  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11  9  1  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15  2  1  0     0  0
 16 20  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 15 21  1  1     0  0
 22 19  1  0     0  0
  5 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.44490555142168

><pIC50 value against TTDR01156>
6.44490555142168

$$$$

  CDK    9/16/09,9:51

 24 25  0  0  0  0  0  0  0  0999 V2000
   11.7909  -27.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897  -27.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5044  -28.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2206  -27.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2177  -27.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5026  -26.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9304  -26.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6414  -26.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3522  -25.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0699  -26.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7807  -25.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4984  -26.2099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738  -24.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2092  -25.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0751  -28.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3612  -27.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6429  -27.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735  -27.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9525  -28.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448  -26.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273  -26.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2090  -26.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127  -27.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9307  -27.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 11 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
  2 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  3  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 16 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  2  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDR01156>
6.63236458020949

$$$$

          11280715242D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.4500   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.9958    0.0000 S   0  0  0  0  0  0           0  0  0
    0.5792    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7958   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -2.6042    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.3042    0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.7875    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  2  0     0  0
  6  2  1  0     0  0
  7 17  1  0     0  0
  8  6  1  0     0  0
  9  7  2  0     0  0
 10  7  1  0     0  0
 11  8  2  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15  6  2  0     0  0
 16 15  1  0     0  0
 17 20  1  0     0  0
 18 16  2  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
  5  4  1  0     0  0
 18 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.23657200643706

><pIC50 value against TTDR01156>
8.23657200643706

$$$$

  SciTegic01161211252D

 22 22  0  0  0  0            999 V2000
    2.8439   -4.2555    0.0000 C   0  0
    3.5563   -3.8395    0.0000 C   0  0
    4.2728   -4.2485    0.0000 C   0  0
    4.9852   -3.8324    0.0000 N   0  0
    4.2769   -5.0734    0.0000 O   0  0
    5.7017   -4.2413    0.0000 O   0  0
   -4.2961   -4.2853    0.0000 C   0  0
   -4.2974   -5.1130    0.0000 C   0  0
   -3.5844   -5.5258    0.0000 C   0  0
   -2.8651   -5.1124    0.0000 C   0  0
   -2.8682   -4.2814    0.0000 C   0  0
   -3.5864   -3.8725    0.0000 C   0  0
   -2.1559   -3.8652    0.0000 C   0  0
   -1.4393   -4.2742    0.0000 N   0  0
   -0.7269   -3.8582    0.0000 C   0  0
   -0.0104   -4.2672    0.0000 N   0  0
    0.7020   -3.8512    0.0000 C   0  0
   -2.1599   -3.0404    0.0000 O   0  0
   -0.7311   -3.0332    0.0000 O   0  0
    1.4184   -4.2601    0.0000 C   0  0
    2.1309   -3.8440    0.0000 C   0  0
   -5.0124   -5.5243    0.0000 Br  0  0
 14 15  1  0
 15 16  1  0
  8  9  1  0
 16 17  1  0
  3  5  2  0
 13 18  2  0
  9 10  2  0
 15 19  2  0
  2  3  1  0
 17 20  1  0
 10 11  1  0
 20 21  1  0
 21  1  1  0
  4  6  1  0
 11 12  2  0
 12  7  1  0
  1  2  1  0
 11 13  1  0
  3  4  1  0
 13 14  1  0
  7  8  2  0
  8 22  1  0
M  END

><pIC50 value against TTDS00095>
8.09691001300806

><pIC50 value against TTDR01156>
7.92081875395237

$$$$

  SciTegic10121214052D

 45 46  0  0  1  0            999 V2000
    0.1037    0.3606    0.0000 C   0  0
    0.1161   -0.4643    0.0000 N   0  0
    1.5337    0.3855    0.0000 N   0  0
    0.8249   -1.7036    0.0000 C   0  0
    0.8125    0.7917    0.0000 C   0  0  1  0  0  0
    2.9638   -0.4270    0.0000 N   0  0
    2.2425    0.8083    0.0000 C   0  0
    1.5462   -1.2933    0.0000 N   0  0
    2.9638   -1.2477    0.0000 C   0  0
    0.1161   -1.2933    0.0000 C   0  0  1  0  0  0
    2.9513    0.4062    0.0000 C   0  0  2  0  0  0
    3.6726    0.8290    0.0000 C   0  0
    4.3938    0.4186    0.0000 C   0  0
    2.2425   -1.6539    0.0000 C   0  0  2  0  0  0
   -0.6176    0.7792    0.0000 O   0  0
    5.1026    0.8414    0.0000 C   0  0
    0.8249   -2.5285    0.0000 O   0  0
    2.2301    1.6373    0.0000 O   0  0
    3.6726   -1.6705    0.0000 O   0  0
    4.3938   -0.4021    0.0000 O   0  0
    0.8000    1.6166    0.0000 C   0  0  2  0  0  0
    5.7990   -3.7555    0.0000 O   0  0
   -0.6176   -0.0539    0.0000 C   0  0
    5.8115   -2.9265    0.0000 C   0  0
   -0.6176   -1.7036    0.0000 C   0  0
    2.2301   -2.4788    0.0000 C   0  0
    5.8239    0.4477    0.0000 C   0  0
    5.0902    1.6746    0.0000 C   0  0
    5.3265    0.0497    0.0000 C   0  0
    6.5327   -2.5244    0.0000 C   0  0
    5.1026   -2.5161    0.0000 C   0  0
    0.0788    2.0145    0.0000 C   0  0
    1.5088    2.0352    0.0000 C   0  0
    2.9513   -2.8892    0.0000 C   0  0
   -1.3140   -0.4643    0.0000 C   0  0
    4.3814   -2.9099    0.0000 C   0  0
    3.6726   -2.4912    0.0000 C   0  0
    7.2415   -2.9389    0.0000 C   0  0
   -1.3140   -1.2933    0.0000 C   0  0
    0.0664    2.8435    0.0000 C   0  0
    0.0316    1.3852    0.0000 H   0  0
    0.0374   -2.1518    0.0000 H   0  0
    2.9890    1.2332    0.0000 H   0  0
    2.8123   -2.3547    0.0000 H   0  0
    0.7343    2.4915    0.0000 H   0  0
  2  1  1  0
  3  5  1  0
  4 10  1  0
  5  1  1  0
  6 11  1  0
  7  3  1  0
  8  4  1  0
  9  6  1  0
 10  2  1  0
 11  7  1  0
 11 12  1  6
 13 12  1  0
 14  8  1  0
 15  1  2  0
 16 13  1  0
 17  4  2  0
 18  7  2  0
 19  9  2  0
 20 13  2  0
  5 21  1  6
 22 24  2  0
 23  2  1  0
 24 31  1  0
 10 25  1  1
 14 26  1  6
 16 27  1  0
 16 28  1  0
 29 16  1  0
 30 24  1  0
 31 36  1  0
 32 21  1  0
 21 33  1  6
 34 26  1  0
 35 23  1  0
 36 37  1  0
 37 34  1  0
 38 30  1  0
 39 35  1  0
 40 32  1  0
 25 39  1  0
  9 14  1  0
  5 41  1  1
 10 42  1  6
 11 43  1  1
 14 44  1  1
 21 45  1  1
M  END

><pIC50 value against TTDS00095>
6.35261702988538

><pIC50 value against TTDR01156>
6.35261702988538

$$$$

  CDK    9/16/09,9:49

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.1772  -14.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645  -14.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502  -14.4993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499  -13.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645  -13.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546  -14.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549  -13.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795  -13.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955  -14.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767  -14.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535  -14.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542  -13.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757  -13.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803  -13.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059  -13.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0104  -13.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360  -13.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4405  -13.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1662  -13.5251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193  -12.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874  -14.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331  -12.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207  -14.0843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319  -13.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572  -13.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1218  -12.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714  -14.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888  -14.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579  -14.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846  -13.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  5  1  2  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 22  2  0  0  0  0 
 11  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
  1  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  7  2  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.2020403562628

><pIC50 value against TTDR01156>
5.7594507517174

$$$$

          11280715092D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    6.7417   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -2.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7417   -0.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4542   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7542   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3250   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  5  2  0     0  0
  5  3  1  0     0  0
  6 10  2  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11 13  2  0     0  0
 12  4  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
 15  9  1  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18  5  1  0     0  0
  6 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.10347378251045

><pIC50 value against TTDR01156>
6.10347378251045

$$$$

  CDK    9/16/09,9:57

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.5680  -21.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516  -20.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381  -21.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753  -21.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972  -21.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2844  -17.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2833  -18.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9977  -19.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7138  -18.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7110  -17.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9959  -17.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9975  -19.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5688  -19.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550  -18.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1405  -19.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8556  -17.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4275  -18.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7136  -19.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125  -19.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4312  -20.2716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1423  -19.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985  -20.2716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875  -19.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5758  -20.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2861  -21.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0041  -21.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9875  -16.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6532  -16.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3960  -15.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5714  -15.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3191  -16.0791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 14 16  2  0  0  0  0 
  3  4  1  0  0  0  0 
 15 17  2  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11  6  1  0  0  0  0 
  1  2  1  0  0  0  0 
  8 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  1  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  7 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
 11 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.09691001300806

><pIC50 value against TTDR01156>
7.35654732351381

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.1042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2500   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.9083    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.9625   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.5250    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  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.45593195564972

><pIC50 value against TTDR01156>
8.45593195564972

$$$$

          11280715342D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    0.4167    1.6583    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2667    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    0.8333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9792    2.8958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0000   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9792    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7208    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6917    2.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7208   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042    1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3 23  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  9  2  0     0  0
  7  1  1  0     0  0
  8 19  1  0     0  0
  9 24  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  2  2  0     0  0
 13 32  2  0     0  0
 14  5  2  0     0  0
 15  3  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 16  1  0     0  0
 19 17  2  0     0  0
 20  5  1  0     0  0
 21 15  1  0     0  0
 22 10  1  0     0  0
 23 11  1  0     0  0
 24 27  2  0     0  0
 25  4  1  0     0  0
 26 25  1  0     0  0
 27 31  1  0     0  0
 28 30  2  0     0  0
 29 20  1  0     0  0
 30 26  1  0     0  0
 31 26  2  0     0  0
 32 21  1  0     0  0
 33 35  2  0     0  0
 34 21  2  0     0  0
 35 34  1  0     0  0
 22  3  1  0     0  0
  8 18  2  0     0  0
 13 33  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.24414800253336

><pIC50 value against TTDR01156>
6.24414800253336

$$$$

  CDK    9/16/09,10:8

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.8544   -4.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7106   -5.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8935   -5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -5.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1262   -4.5944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5059   -6.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9443   -7.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5572   -8.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -8.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2951   -7.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847   -6.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2834   -4.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9978   -4.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5688   -4.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2834   -5.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7123   -4.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4267   -4.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1412   -4.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8557   -4.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6094   -4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1614   -4.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7489   -3.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9420   -3.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0844   -2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9049   -2.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5994   -2.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2404   -1.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0 
 12 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
 14  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  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 19  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 25 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.5185573714977

><pIC50 value against TTDR01156>
6.36653154442041

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    0.9074   -2.0676    0.0000 N   0  0
    3.7539   -2.0303    0.0000 C   0  0
    4.9100   -2.7015    0.0000 N   0  0
    0.1865   -4.9266    0.0000 C   0  0
    2.3286   -3.6587    0.0000 N   0  0
    1.5953   -1.6450    0.0000 C   0  0
    0.9074   -4.4625    0.0000 N   0  0
   -0.5303   -3.6918    0.0000 N   0  0
    4.0896   -2.7886    0.0000 C   0  0
   -0.5303   -2.0800    0.0000 C   0  0
    2.3286   -4.5288    0.0000 C   0  0
    0.1658   -1.6657    0.0000 C   0  0  2  0  0  0
    2.3038   -2.0510    0.0000 C   0  0  2  0  0  0
    5.0757   -1.8936    0.0000 C   0  0
    4.3630   -1.4958    0.0000 C   0  0
   -0.5303   -4.5122    0.0000 C   0  0  2  0  0  0
   -0.5303   -2.8880    0.0000 C   0  0
    3.0330   -1.6325    0.0000 C   0  0
    1.6159   -4.9266    0.0000 C   0  0  2  0  0  0
    0.1865   -5.7470    0.0000 O   0  0
   -1.2637   -1.6823    0.0000 O   0  0
    1.5953   -0.8246    0.0000 O   0  0
    3.0372   -4.9266    0.0000 O   0  0
    5.8837   -5.7470    0.0000 C   0  0
    5.8795   -4.9473    0.0000 O   0  0
    5.4611   -3.3231    0.0000 O   0  0
    0.1658   -0.8453    0.0000 C   0  0  2  0  0  0
   -1.2389   -3.2733    0.0000 C   0  0
    6.5798   -6.1530    0.0000 O   0  0
    5.7967   -1.4958    0.0000 C   0  0
    4.3630   -0.6588    0.0000 C   0  0
   -1.2389   -4.9266    0.0000 C   0  0
    1.6077   -5.7470    0.0000 C   0  0
    5.1752   -6.1696    0.0000 C   0  0
   -0.5469   -0.4392    0.0000 C   0  0
    0.8743   -0.4268    0.0000 C   0  0
    5.4486   -4.1435    0.0000 C   0  0
    7.2717   -5.7345    0.0000 C   0  0
    4.4625   -5.7470    0.0000 C   0  0
    2.3286   -6.1696    0.0000 C   0  0
   -1.9598   -3.6918    0.0000 C   0  0
    3.0372   -5.7470    0.0000 C   0  0
    3.7539   -6.1696    0.0000 C   0  0
    5.7967   -0.6588    0.0000 C   0  0
    5.0757   -0.2404    0.0000 C   0  0
   -0.5594    0.3936    0.0000 C   0  0
   -1.9598   -4.5122    0.0000 C   0  0
    0.8483   -1.2022    0.0000 H   0  0
    2.3658   -1.2283    0.0000 H   0  0
   -0.5282   -5.3372    0.0000 H   0  0
    2.2997   -5.3881    0.0000 H   0  0
    0.1594   -0.0203    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 24  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 39  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 29  1  0
 39 43  1  0
 40 33  1  0
 41 28  1  0
 42 40  1  0
 43 42  1  0
 44 45  2  0
 45 31  1  0
 46 35  1  0
 47 41  1  0
 14  3  1  0
  4  7  1  0
 32 47  1  0
 44 30  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
8.15490195998574

><pIC50 value against TTDR01156>
8.15490195998574

$$$$

          11280715502D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.6955  -21.1334    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9873  -20.7129    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2645  -21.1135    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4182  -20.7327    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6793  -21.9610    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5979  -21.0634    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.6103  -21.8887    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9037  -22.3157    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9181  -23.1370    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6408  -23.5378    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3491  -23.1171    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3329  -22.2896    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3899  -22.3861    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1648  -21.0874    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4419  -20.6897    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4259  -19.8668    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1319  -19.4405    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8556  -19.8432    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8681  -20.6648    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6530  -24.3641    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.3748  -24.7666    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9436  -24.7879    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  7 12  2  0     0  0
  6  7  1  0     0  0
 19  6  1  0     0  0
  5 13  1  0     0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
 14 15  2  0     0  0
  3 15  1  0     0  0
 15 16  1  0     0  0
  1  4  2  0     0  0
 16 17  2  0     0  0
  1  5  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  8  9  2  0     0  0
 10 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.06550154875643

><pIC50 value against TTDR01156>
5.06550154875643

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    0.0374    0.7353    0.0000 N   0  0
    2.8913    0.7560    0.0000 C   0  0
    4.0503    0.0830    0.0000 N   0  0
   -0.6854   -2.1353    0.0000 C   0  0
    1.4623   -0.8766    0.0000 N   0  0
    0.7270    1.1424    0.0000 C   0  0
    0.0374   -1.6617    0.0000 N   0  0
   -1.4041   -0.8890    0.0000 N   0  0
    3.2278   -0.0042    0.0000 C   0  0
   -1.4083    0.7186    0.0000 C   0  0
    1.4623   -1.7323    0.0000 C   0  0
   -0.7062    1.1424    0.0000 C   0  0  2  0  0  0
    1.4456    0.7353    0.0000 C   0  0  2  0  0  0
    4.2165    0.9056    0.0000 C   0  0
    3.5020    1.3086    0.0000 C   0  0
   -1.4041   -1.7323    0.0000 C   0  0  2  0  0  0
   -1.4083   -0.0872    0.0000 C   0  0
    2.1685    1.1548    0.0000 C   0  0
    0.7477   -2.1353    0.0000 C   0  0  2  0  0  0
   -0.6854   -2.9578    0.0000 O   0  0
   -2.1269    1.1216    0.0000 O   0  0
    0.7270    1.9773    0.0000 O   0  0
    2.1727   -2.1353    0.0000 O   0  0
    4.3162   -3.3773    0.0000 C   0  0
    4.3037   -4.1791    0.0000 O   0  0
    4.6028   -0.5234    0.0000 O   0  0
   -0.7062    1.9649    0.0000 C   0  0  2  0  0  0
    5.0099   -2.9703    0.0000 C   0  0
   -2.1144   -0.4736    0.0000 C   0  0
    4.9393    1.3086    0.0000 C   0  0
    3.5020    2.1394    0.0000 C   0  0
   -2.1144   -2.1353    0.0000 C   0  0
    0.7395   -2.9578    0.0000 C   0  0
    3.6017   -2.9578    0.0000 C   0  0
   -1.4290    2.3637    0.0000 C   0  0
    0.0042    2.3886    0.0000 C   0  0
    4.5904   -1.3626    0.0000 C   0  0
    5.7120   -3.3773    0.0000 C   0  0
    5.0016   -2.1685    0.0000 C   0  0
    1.4623   -3.3773    0.0000 C   0  0
    2.8913   -3.3773    0.0000 C   0  0
   -2.8290   -0.8890    0.0000 C   0  0
    2.1727   -2.9578    0.0000 C   0  0
    4.9393    2.1518    0.0000 C   0  0
    4.2165    2.5506    0.0000 C   0  0
   -1.4332    3.1862    0.0000 C   0  0
   -2.8290   -1.7323    0.0000 C   0  0
   -0.1381    1.8446    0.0000 H   0  0
    1.3678    1.6221    0.0000 H   0  0
   -1.4792   -2.5923    0.0000 H   0  0
    1.3177   -2.8384    0.0000 H   0  0
   -0.9658    2.7416    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28 24  1  0
 29  8  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 41  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 28  1  0
 39 28  1  0
 40 33  1  0
 41 43  1  0
 42 29  1  0
 43 40  1  0
 44 45  2  0
 45 31  1  0
 46 35  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 32 47  1  0
 44 30  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
6.62893213772826

><pIC50 value against TTDR01156>
6.62893213772826

$$$$

  SciTegic01161211262D

 13 13  0  0  0  0            999 V2000
    4.5145   -2.8583    0.0000 C   0  0
    5.2289   -3.2708    0.0000 C   0  0
    5.2289   -4.0958    0.0000 O   0  0
    5.9434   -2.8583    0.0000 N   0  0
    6.6579   -3.2708    0.0000 O   0  0
    3.8000   -3.2708    0.0000 C   0  0
    3.0855   -2.8583    0.0000 C   0  0
    2.3711   -3.2708    0.0000 C   0  0
    1.6572   -2.8552    0.0000 C   0  0
    0.9432   -3.2670    0.0000 C   0  0
    0.9427   -4.0929    0.0000 C   0  0
    1.6622   -4.5052    0.0000 C   0  0
    2.3733   -4.0910    0.0000 C   0  0
  6  7  1  0
  2  4  1  0
  7  8  1  0
  8  9  2  0
  4  5  1  0
  9 10  1  0
  2  3  2  0
 10 11  2  0
  1  6  1  0
 11 12  1  0
  1  2  1  0
 12 13  2  0
 13  8  1  0
M  END

><pIC50 value against TTDS00095>
6.53017798402184

><pIC50 value against TTDR01156>
6.36653154442041

$$$$

          11280715382D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.3583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3625    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4 10  2  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  1  1  0     0  0
 12 15  1  0     0  0
 13 19  2  0     0  0
 14  8  2  0     0  0
 15 18  1  0     0  0
 16 11  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 14  1  0     0  0
 13  4  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.56863623584101

><pIC50 value against TTDR01156>
6.69897000433602

$$$$

  SciTegic01091216402D

 36 36  0  0  0  0            999 V2000
   -1.4641    0.0309    0.0000 N   0  0
   -1.4641   -0.8106    0.0000 C   0  0
   -0.7445   -1.2291    0.0000 C   0  0  2  0  0  0
   -0.0124   -0.8106    0.0000 N   0  0
    1.4767    0.0017    0.0000 C   0  0  2  0  0  0
    1.4433   -0.8106    0.0000 C   0  0
    0.7154   -1.2291    0.0000 C   0  0
   -0.7431    1.2149    0.0000 C   0  0
   -0.0186    1.6283    0.0000 C   0  0
    0.7128    1.2149    0.0000 N   0  0
   -1.4528    1.6347    0.0000 N   0  0
   -2.1719    1.2235    0.0000 C   0  0
   -2.1805    0.4464    0.0000 C   0  0  1  0  0  0
    1.4265    1.6379    0.0000 C   0  0  2  0  0  0
    2.1496    1.2301    0.0000 C   0  0
    2.1597    0.4463    0.0000 O   0  0
   -0.0205    2.4533    0.0000 O   0  0
   -0.7728    0.4597    0.0000 C   0  0
   -0.0320    0.0967    0.0000 C   0  0
   -2.8832    1.6414    0.0000 O   0  0
   -2.1792   -1.2219    0.0000 O   0  0
   -0.7476   -2.0541    0.0000 C   0  0
   -1.4636   -2.4639    0.0000 C   0  0
   -0.0347   -2.4692    0.0000 C   0  0
    0.7154   -2.0541    0.0000 O   0  0
    2.8593    1.6508    0.0000 O   0  0
    1.4176    2.4629    0.0000 C   0  0
    2.1276    2.8831    0.0000 C   0  0
    0.6988    2.8677    0.0000 C   0  0
   -2.8977    0.0386    0.0000 C   0  0
   -2.9031   -0.7863    0.0000 S   0  0
    2.1874   -0.4081    0.0000 C   0  0
    2.1879   -1.2331    0.0000 C   0  0
    2.9026   -1.6451    0.0000 C   0  0
    2.9031   -2.4701    0.0000 C   0  0
    2.1889   -2.8831    0.0000 S   0  0
  8 18  2  0
  2  3  1  0
 18 19  1  0
  3  4  1  0
 12 20  2  0
  5  6  1  0
  2 21  2  0
  6  7  1  0
  3 22  1  6
  7  4  1  0
 22 23  1  0
  8  9  1  0
 22 24  1  0
  9 10  1  0
  7 25  2  0
 11 12  1  0
 15 26  2  0
  8 11  1  0
 14 27  1  1
  1 13  1  0
 27 28  1  0
 12 13  1  0
 27 29  1  0
 14 15  1  0
 13 30  1  6
 10 14  1  0
 30 31  1  0
  5 16  1  0
  5 32  1  1
 15 16  1  0
 32 33  2  0
 33 34  1  0
  9 17  2  0
 34 35  1  0
  1  2  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00095>
8.27572413039921

><pIC50 value against TTDR01156>
8.4089353929735

$$$$

  CDK    9/16/09,9:45

 34 36  0  0  0  0  0  0  0  0999 V2000
    8.2551   -1.0671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0482   -0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0741   -0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2977    0.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897   -0.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7867    0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4972   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2128    0.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144    1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4946    1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865    1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9300    1.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6454    1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3610    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6453    0.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763    1.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7918    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5073    1.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9336    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6491    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3644    1.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6492    2.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0800    1.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0690    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    2.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7035    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6180    2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898    3.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920    3.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0226    3.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9585    4.0072    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 25  1  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 28  1  0  0  0  0 
  6  7  2  0  0  0  0 
 27 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  2  0  0  0  0 
 13 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  7  8  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 27  1  0  0  0  0 
 14 16  1  0  0  0  0 
 30 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.15552282425432

><pIC50 value against TTDR01156>
6.66554624884907

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.0167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5500   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7458   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3625   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1083   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9083   -3.8500    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  3  1  0     0  0
  7 16  1  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12 10  2  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15 18  1  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 13  8  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.16115090926274

><pIC50 value against TTDR01156>
7.16115090926274

$$$$

  SciTegic01161211242D

 32 34  0  0  0  0            999 V2000
    9.0856  -10.7716    0.0000 C   0  0
    9.0837  -11.5960    0.0000 C   0  0
    9.7972  -12.0118    0.0000 C   0  0
   10.5170  -11.5957    0.0000 C   0  0
   10.5116  -10.7639    0.0000 C   0  0
    9.7987  -10.3603    0.0000 C   0  0
    8.3688  -10.3609    0.0000 O   0  0
    8.3669  -12.0109    0.0000 O   0  0
   11.2285  -10.3532    0.0000 C   0  0
   11.9395  -10.7629    0.0000 C   0  0
   12.6531  -10.3517    0.0000 C   0  0
   12.6531   -9.5257    0.0000 O   0  0
   14.0863  -10.3480    0.0000 C   0  0
   14.8003  -10.7625    0.0000 C   0  0
   15.5131  -10.3476    0.0000 C   0  0
   15.5132   -9.5207    0.0000 C   0  0
   14.7906   -9.1102    0.0000 C   0  0
   14.0813   -9.5275    0.0000 C   0  0
   16.2302   -9.1058    0.0000 C   0  0
   16.2302   -8.2802    0.0000 O   0  0
    7.6517  -11.5954    0.0000 C   0  0
    6.9359  -12.0096    0.0000 C   0  0
    6.2251  -11.5914    0.0000 C   0  0
    5.5139  -12.0050    0.0000 C   0  0
    5.5128  -12.8314    0.0000 C   0  0
    6.2288  -13.2426    0.0000 C   0  0
    6.9412  -12.8308    0.0000 C   0  0
    7.6536  -10.7722    0.0000 C   0  0
    4.8022  -11.5949    0.0000 Cl  0  0
   13.3708  -10.7586    0.0000 N   0  0
   16.9414   -9.5238    0.0000 N   0  0
   17.6563   -9.1121    0.0000 O   0  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
  8 21  1  0
  1  2  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
  3  4  2  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 27 22  1  0
  1  7  1  0
  7 28  1  0
  2  8  1  0
 24 29  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 19 31  1  0
 11 30  1  0
 30 13  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDR01156>
5.79588001734407

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    6.2694   -5.3041    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2682   -6.1315    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9831   -6.5444    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6995   -6.1310    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6966   -5.3005    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9813   -4.8914    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4096   -4.8853    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1256   -5.2951    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8385   -4.8799    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5545   -5.2897    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8354   -4.0549    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2674   -4.8745    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9834   -5.2843    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9837   -6.1094    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6988   -6.5191    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4127   -6.1039    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4070   -5.2746    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6912   -4.8687    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1293   -6.5128    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1335   -7.3377    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8417   -6.0966    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5582   -6.5055    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5598   -7.3302    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2755   -7.7390    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9888   -7.3228    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9819   -6.4936    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2657   -6.0885    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2583   -5.2636    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2798   -8.5619    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5656   -8.9771    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5691   -9.8013    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2860  -10.2113    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0009   -9.7911    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9939   -8.9683    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 19 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 29 30  2  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  2  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
  7  8  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 24 29  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01156>
7.14266750356873

$$$$

          11280715252D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -0.2583   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0083   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4667   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1667   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -0.5250    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  2  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8 12  2  0     0  0
  9  4  2  0     0  0
 10 11  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13 12  1  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16  6  2  0     0  0
 17 10  2  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 17  1  0     0  0
  5  7  2  0     0  0
 10  6  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.2839966563652

><pIC50 value against TTDR01156>
6.2839966563652

$$$$

  CDK    9/16/09,9:57

 31 35  0  0  0  0  0  0  0  0999 V2000
   16.6291  -18.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9129  -18.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2994  -18.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6365  -19.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4583  -19.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3453  -15.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3441  -15.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0587  -16.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7747  -15.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7718  -15.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0569  -14.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0585  -17.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6298  -16.4058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9160  -15.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2015  -16.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9167  -15.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4885  -15.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7746  -16.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7735  -17.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4923  -17.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2033  -17.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0596  -17.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3486  -17.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6369  -17.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3472  -18.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0652  -18.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0485  -13.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7141  -13.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4569  -12.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6323  -12.6613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.3800  -13.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 14 16  2  0  0  0  0 
  3  4  1  0  0  0  0 
 15 17  2  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11  6  1  0  0  0  0 
  1  2  1  0  0  0  0 
  8 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  1  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27 28  1  0  0  0  0 
  7 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  2  0  0  0  0 
 11 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01156>
7.14874165128093

$$$$

          11280715302D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.4542   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -1.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8583    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 17  1  0     0  0
 15  2  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 12 10  2  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.35654732351381

><pIC50 value against TTDR01156>
7.35654732351381

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    1.8767    0.0582    0.0000 N   0  0
    4.7353    0.0749    0.0000 C   0  0
    5.8963   -0.5909    0.0000 N   0  0
    1.1527   -2.8129    0.0000 C   0  0
    3.3081   -1.5522    0.0000 N   0  0
    2.5841    0.4619    0.0000 C   0  0
    1.8767   -2.3469    0.0000 N   0  0
    0.4494   -1.5728    0.0000 N   0  0
    5.0724   -0.6783    0.0000 C   0  0
    0.4287    0.0457    0.0000 C   0  0
    3.3081   -2.4135    0.0000 C   0  0
    1.1402    0.4619    0.0000 C   0  0  2  0  0  0
    3.2873    0.0582    0.0000 C   0  0  2  0  0  0
    6.0669    0.2330    0.0000 C   0  0
    5.3596    0.6324    0.0000 C   0  0
    0.4494   -2.4135    0.0000 C   0  0  2  0  0  0
    0.4287   -0.7657    0.0000 C   0  0
    4.0113    0.4827    0.0000 C   0  0
    2.6007   -2.8129    0.0000 C   0  0  2  0  0  0
    1.1527   -3.6368    0.0000 O   0  0
   -0.2954    0.4452    0.0000 O   0  0
    2.5633    1.3066    0.0000 O   0  0
    4.0321   -2.8129    0.0000 O   0  0
    6.4539   -1.2026    0.0000 O   0  0
    6.1668   -4.8685    0.0000 O   0  0
    1.1402    1.2858    0.0000 C   0  0  2  0  0  0
    6.1668   -4.0613    0.0000 C   0  0
   -0.2705   -1.1527    0.0000 C   0  0
    6.7909    0.6324    0.0000 C   0  0
    5.3596    1.4564    0.0000 C   0  0
   -0.2705   -2.8129    0.0000 C   0  0
    2.5841   -3.6368    0.0000 C   0  0
    5.4594   -3.6368    0.0000 C   0  0
    0.4162    1.6935    0.0000 C   0  0
    6.8700   -3.6576    0.0000 C   0  0
    1.8475    1.7060    0.0000 C   0  0
    6.4539   -2.0390    0.0000 C   0  0
    3.3081   -4.0613    0.0000 C   0  0
    4.7353   -4.0613    0.0000 C   0  0
   -0.9820   -1.5728    0.0000 C   0  0
    4.0321   -3.6368    0.0000 C   0  0
    6.7909    1.4731    0.0000 C   0  0
    6.0669    1.8808    0.0000 C   0  0
    0.4162    2.5175    0.0000 C   0  0
   -0.9820   -2.4135    0.0000 C   0  0
    1.8224    0.9258    0.0000 H   0  0
    3.3414    0.8814    0.0000 H   0  0
    0.4453   -3.2385    0.0000 H   0  0
    3.2795   -3.2819    0.0000 H   0  0
    1.1306    2.1107    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 33  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 39  1  0
 34 26  1  0
 35 27  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 43  2  0
 43 30  1  0
 44 34  1  0
 45 40  1  0
 14  3  1  0
  4  7  1  0
 31 45  1  0
 42 29  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 26 50  1  1
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDR01156>
8.69897000433602

$$$$

          11280715492D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    2.8292   -4.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -6.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4042   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -6.1917    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1167   -3.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6917   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -6.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -5.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4500   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  9  2  0     0  0
  8  7  1  0     0  0
  9 10  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  8  2  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17 15  2  0     0  0
 18 15  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
  3  4  2  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.13076828026902

><pIC50 value against TTDR01156>
5.13076828026902

$$$$

  SciTegic02021212262D

 25 26  0  0  0  0            999 V2000
    2.9440    1.6883    0.0000 C   0  0
    2.2295    1.2758    0.0000 C   0  0
    1.5150    1.6883    0.0000 C   0  0
    2.9440    2.5133    0.0000 O   0  0
    3.6585    1.2758    0.0000 N   0  0
    4.3729    1.6883    0.0000 O   0  0
   -1.8979    0.8633    0.0000 C   0  0
   -1.4130    1.5308    0.0000 N   0  0
   -0.6284    1.2758    0.0000 C   0  0
   -0.6284    0.4508    0.0000 C   0  0
   -1.4130    0.1959    0.0000 N   0  0
    0.0861    1.6883    0.0000 C   0  0
    0.8006    1.2758    0.0000 C   0  0
    0.8006    0.4508    0.0000 C   0  0
    0.0861    0.0383    0.0000 C   0  0
   -1.6679   -0.5887    0.0000 C   0  0
   -2.4749   -0.7603    0.0000 C   0  0
   -2.7298   -1.5449    0.0000 N   0  0
   -3.5368   -1.7164    0.0000 C   0  0
   -3.7503   -2.5133    0.0000 C   0  0
   -4.1202   -1.1331    0.0000 C   0  0
   -2.7229    0.8633    0.0000 C   0  0
   -3.1354    1.5778    0.0000 C   0  0
   -3.9604    1.5778    0.0000 C   0  0
   -4.3729    2.2923    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 19 20  1  0
 19 21  1  0
 18 19  1  0
 17 18  1  0
 11 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  7 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.58502665202918

><pIC50 value against TTDR01156>
7.48148606012211

$$$$

          01230816042D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
   -4.1995    0.7156    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7929   -0.0050    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9674   -0.0121    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5476    0.7006    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9593    1.4219    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7834    1.4255    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7227    0.6950    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2460    0.0222    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4596    0.2718    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4540    1.0968    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2368    1.3571    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2168    1.5771    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0035    1.2779    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7533    1.6221    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9807    0.4533    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3962    1.2825    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0970    1.7179    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8244    1.3288    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5252    1.7642    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2526    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9534    1.8104    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6808    1.4213    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9267    2.6350    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3816    1.8567    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2169   -0.7139    0.0000 N   0  3  0  0  0  0           0  0  0
   -3.8110   -1.4321    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0419   -0.7063    0.0000 O   0  5  0  0  0  0           0  0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  4  7  1  0     0  0
 13 15  2  0     0  0
 10 11  2  0     0  0
 14 16  1  0     0  0
  3  4  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
  7  8  2  0     0  0
 21 22  1  0     0  0
  9 10  1  0     0  0
 21 23  2  0     0  0
 11  7  1  0     0  0
 22 24  1  0     0  0
  5  6  2  0     0  0
 10 12  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 25 27  1  0     0  0
  2 25  1  0     0  0
M  CHG  2  25   1  27  -1
M  END

><pIC50 value against TTDS00095>
8.07058107428571

><pIC50 value against TTDR01156>
6.94692155651658

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
   -3.9958   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6000   -3.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8708   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    0.8833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9583   -1.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9000   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -1.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9000   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5333   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2458   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0125   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0750   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4542   -2.0000    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  7  1  0     0  0
  6  4  2  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11 16  1  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 21  2  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 25  1  0     0  0
 23  4  1  0     0  0
 24  6  1  0     0  0
 16 25  1  6     0  0
 26 23  2  0     0  0
 27 26  1  0     0  0
  6  2  1  0     0  0
 24 27  2  0     0  0
 13 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.56863623584101

><pIC50 value against TTDR01156>
7.56863623584101

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.8750    1.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.1250    1.5208    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5750    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    2.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042    2.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0167    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7375    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9542    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 16  1  0     0  0
  8  6  2  0     0  0
  9  7  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 14  2  0     0  0
 23 15  2  0     0  0
  5  3  2  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.13548891894161

><pIC50 value against TTDR01156>
6.13548891894161

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -5.1708   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5625   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.4333   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3708   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7458   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167    0.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7000   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000   -0.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1708   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1708    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8208   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5792   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0250   -1.3250    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  5  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14 24  1  0     0  0
 15 23  1  0     0  0
 16 20  2  0     0  0
 17 19  1  0     0  0
 18 10  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23 14  1  0     0  0
 24 12  1  0     0  0
 25 26  1  0     0  0
 26 22  2  0     0  0
  2  4  1  0     0  0
 21 25  2  0     0  0
 17 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42021640338319

><pIC50 value against TTDR01156>
7.42021640338319

$$$$

  SciTegic01161211223D

 24 25  0  0  0  0            999 V2000
   15.1075   -2.3745    0.0000 C   0  0
    9.3889   -2.3945    0.0000 C   0  0
   10.1054   -1.9811    0.0000 C   0  0
   10.1025   -1.1506    0.0000 C   0  0
    9.3871   -0.7415    0.0000 C   0  0
   10.8214   -2.3909    0.0000 C   0  0
   11.5343   -1.9758    0.0000 N   0  0
   10.8245   -3.2159    0.0000 O   0  0
   12.2503   -2.3856    0.0000 C   0  0
   12.9633   -1.9704    0.0000 C   0  0
   13.6793   -2.3802    0.0000 C   0  0
   14.3922   -1.9650    0.0000 C   0  0
    8.6741   -1.9816    0.0000 C   0  0
    8.6782   -1.1562    0.0000 C   0  0
    7.9660   -0.7463    0.0000 C   0  0
    7.9670    0.0798    0.0000 C   0  0
    7.2532    0.4920    0.0000 C   0  0
    6.5379    0.0791    0.0000 C   0  0
    6.5409   -0.7501    0.0000 C   0  0
    7.2553   -1.1585    0.0000 C   0  0
   15.1106   -3.1995    0.0000 C   0  0
   15.8265   -3.6093    0.0000 N   0  0
   14.3976   -3.6146    0.0000 O   0  0
   15.8296   -4.4343    0.0000 O   0  0
 12  1  1  0
  6  3  1  0
 13  2  1  0
  6  7  1  0
 13 14  2  0
  3  4  1  0
  6  8  2  0
 15 16  2  0
 16 17  1  0
  7  9  1  0
 17 18  2  0
  4  5  2  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
 14 15  1  0
  5 14  1  0
  1 21  1  0
 10 11  1  0
 21 22  1  0
  2  3  2  0
 21 23  2  0
 11 12  1  0
 22 24  1  0
M  END

><pIC50 value against TTDS00095>
6.57675412606319

><pIC50 value against TTDR01156>
6.57675412606319

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    2.4281   -0.3398    0.0000 N   0  0
    5.2746   -0.3025    0.0000 C   0  0
    6.4306   -0.9737    0.0000 N   0  0
    1.7071   -3.1988    0.0000 C   0  0
    3.1324    0.0828    0.0000 C   0  0
    3.8451   -1.9309    0.0000 N   0  0
    2.4281   -2.7347    0.0000 N   0  0
    0.9986   -1.9640    0.0000 N   0  0
    5.6102   -1.0608    0.0000 C   0  0
    0.9862   -0.3522    0.0000 C   0  0
    3.8451   -2.8010    0.0000 C   0  0
    1.6947    0.0622    0.0000 C   0  0  2  0  0  0
    3.8410   -0.3232    0.0000 C   0  0  1  0  0  0
    6.5922   -0.1740    0.0000 C   0  0
    5.8920    0.2320    0.0000 C   0  0
    0.9986   -2.7844    0.0000 C   0  0  2  0  0  0
    0.9944   -1.1602    0.0000 C   0  0
    4.5537    0.0953    0.0000 C   0  0
    3.1490   -3.1988    0.0000 C   0  0  2  0  0  0
    3.1117    0.9032    0.0000 S   0  0
    1.7071   -4.0192    0.0000 O   0  0
    0.2652    0.0455    0.0000 O   0  0
    4.5661   -3.1988    0.0000 O   0  0
    6.9776   -1.5953    0.0000 O   0  0
    6.7041   -5.2746    0.0000 O   0  0
    1.6905    0.8826    0.0000 C   0  0  2  0  0  0
    6.7041   -4.4418    0.0000 C   0  0
    0.2735   -1.5455    0.0000 C   0  0
    7.3132    0.2320    0.0000 C   0  0
    5.8920    1.0648    0.0000 C   0  0
    0.2735   -3.1988    0.0000 C   0  0
    3.1366   -4.0192    0.0000 C   0  0
    7.4209   -4.0192    0.0000 C   0  0
    5.9956   -4.0192    0.0000 C   0  0
    0.9696    1.2886    0.0000 C   0  0
    2.3990    1.3010    0.0000 C   0  0
    6.9776   -2.4157    0.0000 C   0  0
    3.8451   -4.4418    0.0000 C   0  0
    5.2746   -4.4418    0.0000 C   0  0
   -0.4185   -1.9640    0.0000 C   0  0
    4.5661   -4.0192    0.0000 C   0  0
    7.3132    1.0648    0.0000 C   0  0
    6.5922    1.4875    0.0000 C   0  0
    8.1418   -4.4418    0.0000 C   0  0
    0.9696    2.1214    0.0000 C   0  0
   -0.4185   -2.7844    0.0000 C   0  0
    2.3745    0.5297    0.0000 H   0  0
    3.8923    0.5002    0.0000 H   0  0
    0.9945   -3.6094    0.0000 H   0  0
    3.8307   -3.6634    0.0000 H   0  0
    1.6820    1.7076    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5  1  2  0
  6 13  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  6  1  0
 12  1  1  0
 13  5  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  5  1  0
 21  4  2  0
 22 10  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 34  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 27  1  0
 34 39  1  0
 35 26  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 43  2  0
 43 30  1  0
 44 33  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  4  7  1  0
 31 46  1  0
 42 29  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 26 51  1  1
M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDR01156>
7.07058107428571

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    9.5542   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -3.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8375   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7375   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9375   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5542   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9250   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -1.2667    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  8  1  0     0  0
  6  3  2  0     0  0
  7  5  1  0     0  0
  8 12  2  0     0  0
  9 11  1  0     0  0
 10 14  1  0     0  0
 11 10  2  0     0  0
 12 10  1  0     0  0
 13  2  1  0     0  0
 14 19  1  0     0  0
 15  4  1  0     0  0
 16  3  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
 15 13  1  0     0  0
  9  5  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.74472749489669

><pIC50 value against TTDR01156>
5.74472749489669

$$$$

          11280714502D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.9000   -3.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4625   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -2.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6292   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7500   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -3.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7917   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0375   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  1  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  7  1  0     0  0
  9 16  1  0     0  0
 10  4  2  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13 14  1  0     0  0
 14 11  2  0     0  0
 15 18  1  0     0  0
 16 19  1  0     0  0
 17  3  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21 12  1  0     0  0
 22  8  1  0     0  0
 23 13  1  0     0  0
 24 22  2  0     0  0
 25 23  2  0     0  0
  8 13  2  0     0  0
 15  9  1  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.95860731484178

><pIC50 value against TTDR01156>
5.95860731484178

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.8985   -0.7769    0.0000 N   0  0
    4.7524   -0.7395    0.0000 C   0  0
    5.9114   -1.4124    0.0000 N   0  0
    1.1757   -3.6432    0.0000 C   0  0
    3.3275   -2.3721    0.0000 N   0  0
    2.6088   -0.3531    0.0000 C   0  0
    1.8985   -3.1697    0.0000 N   0  0
    0.4736   -2.4053    0.0000 N   0  0
    5.0889   -1.4997    0.0000 C   0  0
    0.4528   -0.7893    0.0000 C   0  0
    3.3275   -3.2402    0.0000 C   0  0
    1.1632   -0.3739    0.0000 C   0  0  2  0  0  0
    3.3067   -0.7602    0.0000 C   0  0  2  0  0  0
    6.0817   -0.6107    0.0000 C   0  0
    5.3755   -0.1994    0.0000 C   0  0
    0.4736   -3.2278    0.0000 C   0  0  2  0  0  0
    0.4528   -1.5994    0.0000 C   0  0
    4.0296   -0.3407    0.0000 C   0  0
    2.6213   -3.6432    0.0000 C   0  0  2  0  0  0
    1.1757   -4.4658    0.0000 O   0  0
   -0.2617   -0.3863    0.0000 O   0  0
    2.5922    0.4694    0.0000 O   0  0
    4.0503   -3.6432    0.0000 O   0  0
    6.4680   -2.0356    0.0000 O   0  0
    1.1632    0.4569    0.0000 C   0  0  2  0  0  0
   -0.2451   -1.9857    0.0000 C   0  0
    6.1814   -5.6746    0.0000 N   0  0
    6.8045   -0.1994    0.0000 C   0  0
    5.3755    0.6314    0.0000 C   0  0
   -0.2451   -3.6432    0.0000 C   0  0
    2.6088   -4.4658    0.0000 C   0  0
    6.1814   -4.8853    0.0000 C   0  0
    0.4404    0.8557    0.0000 C   0  0
    1.8694    0.8724    0.0000 C   0  0
    6.4680   -2.8581    0.0000 C   0  0
    6.9042   -4.4658    0.0000 C   0  0
    5.4752   -4.4658    0.0000 C   0  0
    3.3275   -4.8853    0.0000 C   0  0
   -0.9554   -2.4053    0.0000 C   0  0
    4.7524   -4.8853    0.0000 C   0  0
    4.0503   -4.4658    0.0000 C   0  0
    6.8045    0.6314    0.0000 C   0  0
    6.0817    1.0551    0.0000 C   0  0
    0.4404    1.6907    0.0000 C   0  0
   -0.9554   -3.2278    0.0000 C   0  0
    7.5938   -4.8646    0.0000 C   0  0
    1.8454    0.0901    0.0000 H   0  0
    3.3658    0.0627    0.0000 H   0  0
    0.4694   -4.0528    0.0000 H   0  0
    3.3038   -4.1067    0.0000 H   0  0
    1.1518    1.2818    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 12 25  1  6
 26  8  1  0
 27 32  1  0
 28 14  2  0
 29 15  2  0
 16 30  1  1
 19 31  1  6
 32 37  1  0
 33 25  1  0
 25 34  1  6
 35 24  1  0
 36 32  1  0
 37 40  1  0
 38 31  1  0
 39 26  1  0
 40 41  1  0
 41 38  1  0
 42 43  2  0
 43 29  1  0
 44 33  1  0
 45 39  1  0
 46 36  1  0
 14  3  1  0
  4  7  1  0
 30 45  1  0
 42 28  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 25 51  1  1
M  END

><pIC50 value against TTDS00095>
6.84163750790475

><pIC50 value against TTDR01156>
6.84163750790475

$$$$

          11280715202D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   -2.8000    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    1.9208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5125    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167    1.1125    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.5125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458   -0.1542    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  9  1  0     0  0
  6  3  1  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10 13  1  0     0  0
 11  8  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14  6  2  0     0  0
 15  7  1  0     0  0
 16 15  2  0     0  0
 14 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.44369749923271

><pIC50 value against TTDR01156>
6.44369749923271

$$$$

  SciTegic01161211242D

 31 33  0  0  0  0            999 V2000
    0.4645  -24.0142    0.0000 C   0  0
    0.4626  -24.8382    0.0000 C   0  0
    1.1752  -25.2517    0.0000 C   0  0
    1.8941  -24.8379    0.0000 C   0  0
    1.8886  -24.0065    0.0000 C   0  0
    1.1766  -23.6011    0.0000 C   0  0
   -0.2513  -23.6016    0.0000 O   0  0
   -0.2533  -25.2507    0.0000 O   0  0
    2.6046  -23.5939    0.0000 C   0  0
    3.3188  -24.0055    0.0000 C   0  0
    4.0314  -23.5924    0.0000 C   0  0
    4.0314  -22.7668    0.0000 O   0  0
    5.4625  -23.5886    0.0000 C   0  0
    6.1756  -24.0051    0.0000 C   0  0
    6.8875  -23.5882    0.0000 C   0  0
    6.8876  -22.7618    0.0000 C   0  0
    6.1659  -22.3536    0.0000 C   0  0
    5.4575  -22.7686    0.0000 C   0  0
    7.6036  -22.3492    0.0000 C   0  0
    7.6036  -21.5241    0.0000 O   0  0
   -0.2513  -22.7767    0.0000 C   0  0
   -0.9675  -24.8376    0.0000 C   0  0
   -1.6824  -25.2495    0.0000 C   0  0
   -2.3922  -24.8336    0.0000 C   0  0
   -3.1066  -25.2448    0.0000 C   0  0
   -3.1078  -26.0708    0.0000 C   0  0
   -2.3885  -26.4838    0.0000 C   0  0
   -1.6770  -26.0701    0.0000 N   0  0
    4.7480  -24.0011    0.0000 N   0  0
    8.3167  -22.7641    0.0000 N   0  0
    9.0323  -22.3536    0.0000 O   0  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
  8 22  1  0
  1  2  2  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
  3  4  2  0
 24 25  1  0
  4  5  1  0
 25 26  2  0
  5  6  2  0
 26 27  1  0
  6  1  1  0
 27 28  2  0
 28 23  1  0
  1  7  1  0
  7 21  1  0
  2  8  1  0
 19 30  1  0
 11 29  1  0
 29 13  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00095>
5.4089353929735

><pIC50 value against TTDR01156>
5.4089353929735

$$$$

          11280715002D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    2.4375    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0042    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    2.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7250    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0125   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    0.8708    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1542    1.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8667    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7250    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  2  2  0     0  0
  6 13  1  0     0  0
  7  9  2  0     0  0
  8 17  1  0     0  0
  9  3  1  0     0  0
 10  1  2  0     0  0
 11  2  1  0     0  0
 12  8  2  0     0  0
 13 11  2  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
  3  6  2  0     0  0
  4  7  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.76955107862173

><pIC50 value against TTDR01156>
7.76955107862173

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 18  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  1  1  0     0  0
 15 12  1  0     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18 22  1  0     0  0
 19  8  2  0     0  0
 20 12  2  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 16  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 26 19  1  0     0  0
 27 26  2  0     0  0
  6  5  1  0     0  0
 17 25  2  0     0  0
 20 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.39794000867204

><pIC50 value against TTDR01156>
5

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -3.1125   -2.1292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3833   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -3.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8167    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    1.9958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9208   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7583   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5958   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9708   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9 10  2  0     0  0
 10 15  1  0     0  0
 11  8  1  0     0  0
 12  8  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 19  2  0     0  0
 16 27  1  0     0  0
 17  3  1  0     0  0
 18 26  1  0     0  0
 19 23  1  0     0  0
 20 22  2  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 18  2  0     0  0
 24  4  1  0     0  0
 25  5  1  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 29  1  0     0  0
 29 24  2  0     0  0
  3  5  1  0     0  0
 11 12  1  0     0  0
 25 28  2  0     0  0
 20 15  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.07572071393812

><pIC50 value against TTDR01156>
7.07572071393812

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    1.6066   -0.5397    0.0000 N   0  0
    4.4587   -0.5148    0.0000 C   0  0
    5.6169   -1.1873    0.0000 N   0  0
    0.8967   -3.4042    0.0000 C   0  0
    3.0430   -2.1463    0.0000 N   0  0
    2.3041   -0.1287    0.0000 C   0  0
    1.6066   -2.9310    0.0000 N   0  0
    0.1744   -2.1671    0.0000 N   0  0
    4.7949   -1.2745    0.0000 C   0  0
    0.1619   -0.5604    0.0000 C   0  0
    3.0430   -3.0015    0.0000 C   0  0
    0.8760   -0.1370    0.0000 C   0  0  2  0  0  0
    3.0264   -0.5355    0.0000 C   0  0  2  0  0  0
    5.7830   -0.3736    0.0000 C   0  0
    5.0731    0.0332    0.0000 C   0  0
    0.1744   -3.0015    0.0000 C   0  0  2  0  0  0
    0.1744   -1.3617    0.0000 C   0  0
    3.7363   -0.1163    0.0000 C   0  0
    2.3207   -3.4042    0.0000 C   0  0  2  0  0  0
    0.8843   -4.2262    0.0000 O   0  0
   -0.5563   -0.1495    0.0000 O   0  0
    5.8660   -4.6247    0.0000 C   0  0
    5.1727   -4.2262    0.0000 C   0  0
    2.2958    0.7057    0.0000 O   0  0
    3.7529   -3.4042    0.0000 O   0  0
    5.1727   -3.4249    0.0000 O   0  0
    5.8577   -5.4343    0.0000 O   0  0
    6.1691   -1.7976    0.0000 O   0  0
    0.8635    0.6933    0.0000 C   0  0  2  0  0  0
   -0.5438   -1.7478    0.0000 C   0  0
    6.5053    0.0332    0.0000 C   0  0
    5.0731    0.8676    0.0000 C   0  0
   -0.5438   -3.3918    0.0000 C   0  0
    2.3207   -4.2262    0.0000 C   0  0
    6.5676   -4.2262    0.0000 C   0  0
    4.4587   -4.6455    0.0000 C   0  0
    0.1412    1.0918    0.0000 C   0  0
    1.5859    1.1084    0.0000 C   0  0
    6.1649   -2.6320    0.0000 C   0  0
    3.0306   -4.6455    0.0000 C   0  0
    3.7488   -4.2262    0.0000 C   0  0
   -1.2537   -2.1671    0.0000 C   0  0
    7.2651   -4.6247    0.0000 C   0  0
    5.7830    1.2786    0.0000 C   0  0
    6.5053    0.8676    0.0000 C   0  0
    0.1412    1.9138    0.0000 C   0  0
   -1.2537   -3.0015    0.0000 C   0  0
    1.5520    0.3359    0.0000 H   0  0
    3.0758    0.2880    0.0000 H   0  0
    0.1699   -3.8265    0.0000 H   0  0
    3.0096   -3.8581    0.0000 H   0  0
    0.8563    1.5183    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 23  1  0
 23 36  1  0
 24  6  2  0
 25 11  2  0
 26 23  2  0
 27 22  2  0
 28  3  1  0
 12 29  1  6
 30  8  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 22  1  0
 36 41  1  0
 37 29  1  0
 29 38  1  6
 39 28  1  0
 40 34  1  0
 41 40  1  0
 42 30  1  0
 43 35  1  0
 44 32  1  0
 45 44  2  0
 46 37  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 45 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 29 52  1  1
M  END

><pIC50 value against TTDS00095>
7.74472749489669

><pIC50 value against TTDR01156>
7.74472749489669

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.4997    0.6065    0.0000 N   0  0
    4.3536    0.6314    0.0000 C   0  0
    5.5126   -0.0416    0.0000 N   0  0
    0.7769   -2.2599    0.0000 C   0  0
    2.9204   -1.0012    0.0000 N   0  0
    2.1976    1.0177    0.0000 C   0  0
    1.4997   -1.7946    0.0000 N   0  0
    0.0665   -1.0219    0.0000 N   0  0
    4.6901   -0.1288    0.0000 C   0  0
    0.0540    0.5857    0.0000 C   0  0
    2.9204   -1.8569    0.0000 C   0  0
    0.7602    1.0095    0.0000 C   0  0  2  0  0  0
    2.9079    0.6107    0.0000 C   0  0  2  0  0  0
    5.6746    0.7727    0.0000 C   0  0
    4.9643    1.1797    0.0000 C   0  0
    0.0665   -1.8569    0.0000 C   0  0  2  0  0  0
    0.0540   -0.2160    0.0000 C   0  0
    3.6308    1.0302    0.0000 C   0  0
    2.2100   -2.2599    0.0000 C   0  0  2  0  0  0
    0.7769   -3.0824    0.0000 O   0  0
   -0.6688    0.9928    0.0000 O   0  0
    6.4598   -3.0824    0.0000 C   0  0
    2.1851    1.8527    0.0000 O   0  0
    3.6432   -2.2599    0.0000 O   0  0
    6.4598   -2.2806    0.0000 O   0  0
    6.0610   -0.6522    0.0000 O   0  0
    0.7602    1.8320    0.0000 C   0  0  2  0  0  0
   -0.6480   -0.6024    0.0000 C   0  0
    7.1577   -3.4895    0.0000 O   0  0
    6.3974    1.1797    0.0000 C   0  0
    4.9643    2.0023    0.0000 C   0  0
   -0.6480   -2.2599    0.0000 C   0  0
    2.2059   -3.0824    0.0000 C   0  0
    5.7619   -3.4895    0.0000 C   0  0
    0.0374    2.2308    0.0000 C   0  0
    1.4623    2.2515    0.0000 C   0  0
    6.0610   -1.4872    0.0000 C   0  0
    5.0640   -3.0824    0.0000 C   0  0
    2.9204   -3.5061    0.0000 C   0  0
   -1.3584   -1.0219    0.0000 C   0  0
    3.6432   -3.0824    0.0000 C   0  0
    4.3536   -3.5061    0.0000 C   0  0
    6.3974    2.0147    0.0000 C   0  0
    5.6746    2.4260    0.0000 C   0  0
    0.0291    3.0616    0.0000 C   0  0
   -1.3584   -1.8569    0.0000 C   0  0
    1.4433    1.4721    0.0000 H   0  0
    2.9645    1.4338    0.0000 H   0  0
    0.0655   -2.6819    0.0000 H   0  0
    2.8969   -2.7169    0.0000 H   0  0
    0.7460    2.6569    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 34  1  0
 23  6  2  0
 24 11  2  0
 25 22  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 22  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 38  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 42  1  0
 39 33  1  0
 40 28  1  0
 41 39  1  0
 42 41  1  0
 43 44  2  0
 44 31  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  4  7  1  0
 32 46  1  0
 43 30  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 27 51  1  1
M  END

><pIC50 value against TTDS00095>
6.07160414774329

><pIC50 value against TTDR01156>
6.07160414774329

$$$$

  SciTegic01161211223D

 24 25  0  0  0  0            999 V2000
    5.5573   -1.0982    0.0000 C   0  0
    5.2942   -1.8824    0.0000 C   0  0
    5.9561   -2.3750    0.0000 N   0  0
    6.6301   -1.8956    0.0000 C   0  0
    6.3801   -1.1099    0.0000 C   0  0
    5.1531   -0.3788    0.0000 C   0  0
    4.3282   -0.3681    0.0000 C   0  0
    3.9250    0.3517    0.0000 C   0  0
    4.3458    1.0607    0.0000 O   0  0
    3.0991    0.3623    0.0000 C   0  0
    7.3640   -2.2712    0.0000 C   0  0
    8.0566   -1.8230    0.0000 C   0  0
    8.7911   -2.1988    0.0000 C   0  0
    8.8362   -3.0233    0.0000 O   0  0
    9.4871   -1.7512    0.0000 N   0  0
   10.2205   -2.1289    0.0000 O   0  0
    5.9474   -3.2000    0.0000 C   0  0
    2.6984    1.0821    0.0000 C   0  0
    1.8732    1.0931    0.0000 C   0  0
    1.4502    0.3826    0.0000 C   0  0
    1.8584   -0.3404    0.0000 C   0  0
    2.6822   -0.3479    0.0000 C   0  0
    0.6253    0.3921    0.0000 O   0  0
    0.2210    1.1113    0.0000 C   0  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 20 23  1  0
  1  2  2  0
 23 24  1  0
M  END

><pIC50 value against TTDS00095>
6.09691001300806

><pIC50 value against TTDR01156>
6.09691001300806

$$$$

          11280715032D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.9625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -2.6125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6875   -2.3625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0917   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.3125    0.0000 O   0  5  0  0  0  0           0  0  0
    1.3417   -3.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -1.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  4  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 18  2  0     0  0
 10  8  2  0     0  0
 11 10  1  0     0  0
 12  2  1  0     0  0
 13  2  2  0     0  0
 14  7  1  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17 19  2  0     0  0
 18 20  1  0     0  0
 19 14  1  0     0  0
 20 14  2  0     0  0
 21 11  1  0     0  0
 22  3  1  0     0  0
 23 21  1  0     0  0
  3  5  1  0     0  0
  9 17  1  0     0  0
M  CHG  2   2   1  12  -1
M  END

><pIC50 value against TTDS00095>
5.4089353929735

><pIC50 value against TTDR01156>
5.4089353929735

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
    7.7694  -12.0625    0.0000 C   0  0
    7.7682  -12.8898    0.0000 C   0  0
    8.4831  -13.3027    0.0000 C   0  0
    9.1995  -12.8894    0.0000 C   0  0
    9.1966  -12.0588    0.0000 C   0  0
    8.4813  -11.6497    0.0000 C   0  0
    7.0548  -11.6501    0.0000 O   0  0
    7.0546  -10.8251    0.0000 C   0  0
    9.9096  -11.6436    0.0000 C   0  0
   10.6256  -12.0534    0.0000 C   0  0
   10.6287  -12.8784    0.0000 C   0  0
   11.3447  -13.2882    0.0000 O   0  0
    8.4829  -14.1277    0.0000 C   0  0
    9.1972  -14.5404    0.0000 O   0  0
    9.1970  -15.3654    0.0000 C   0  0
    8.4820  -15.7734    0.0000 C   0  0
    8.4815  -16.5976    0.0000 C   0  0
    9.1964  -17.0111    0.0000 C   0  0
    9.9133  -16.5943    0.0000 C   0  0
    9.9104  -15.7715    0.0000 C   0  0
   10.6228  -15.3555    0.0000 N   0  0
   10.6188  -14.5305    0.0000 C   0  0
   11.3313  -14.1146    0.0000 C   0  0
    9.9024  -14.1215    0.0000 O   0  0
   12.0434  -14.5311    0.0000 C   0  0
   12.7602  -14.1227    0.0000 C   0  0
   13.4723  -14.5393    0.0000 C   0  0
   14.1891  -14.1309    0.0000 C   0  0
   14.9012  -14.5474    0.0000 C   0  0
   15.6181  -14.1390    0.0000 C   0  0
   16.3302  -14.5555    0.0000 N   0  0
   15.6228  -13.3140    0.0000 O   0  0
   17.0470  -14.1471    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  0
 12 23  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
6.6903698325741

><pIC50 value against TTDR01156>
6.1007268126824

$$$$

  SciTegic01161211262D

109112  0  0  0  0            999 V2000
   -4.0875   -2.4250    0.0000 C   0  0
   -3.3750   -2.0125    0.0000 N   0  0
   -2.6625   -2.4208    0.0000 C   0  0
   -1.9500   -2.0083    0.0000 C   0  0
   -1.2375   -2.4167    0.0000 N   0  0
   -0.5250   -2.0042    0.0000 C   0  0
    0.1875   -2.4125    0.0000 C   0  0  1  0  0  0
    0.9000   -2.0000    0.0000 N   0  0
    1.6125   -2.4083    0.0000 C   0  0
    2.3250   -1.9958    0.0000 C   0  0  1  0  0  0
    3.0375   -2.4042    0.0000 N   0  0
    3.7500   -1.9917    0.0000 C   0  0
    4.4625   -2.4000    0.0000 C   0  0  1  0  0  0
    5.1750   -1.9875    0.0000 N   0  0
    5.8875   -2.3958    0.0000 C   0  0
    6.6000   -1.9833    0.0000 C   0  0  1  0  0  0
    7.3125   -2.3917    0.0000 N   0  0
    8.0250   -1.9792    0.0000 C   0  0
    8.7375   -2.3875    0.0000 C   0  0  1  0  0  0
    9.4500   -1.9750    0.0000 C   0  0
   10.1625   -2.3833    0.0000 C   0  0
   10.8750   -1.9708    0.0000 C   0  0  1  0  0  0
   -4.8025   -2.0134    0.0000 C   0  0
   -4.8035   -1.1884    0.0000 O   0  0
   -5.5164   -2.4267    0.0000 N   0  0
   -2.6607   -3.2458    0.0000 O   0  0
   -0.5268   -1.1792    0.0000 O   0  0
    0.1893   -3.2375    0.0000 C   0  0
   -0.5243   -3.6516    0.0000 C   0  0
    0.9047   -3.6484    0.0000 C   0  0
    1.6143   -3.2333    0.0000 O   0  0
    2.3232   -1.1708    0.0000 C   0  0
    3.0368   -0.7568    0.0000 C   0  0
    3.0349    0.0682    0.0000 C   0  0
    3.7485    0.4823    0.0000 C   0  0
    3.7467    1.3073    0.0000 N   0  0
    3.7482   -1.1667    0.0000 O   0  0
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    3.7526   -4.4641    0.0000 C   0  0
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    2.3272   -6.1172    0.0000 N   0  0
    3.7562   -6.1141    0.0000 N   0  0
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    7.3140   -4.8656    0.0000 C   0  0
    7.3158   -5.6906    0.0000 N   0  0
   10.1643   -3.2083    0.0000 O   0  0
   11.5900   -2.3825    0.0000 N   0  0
   10.8740   -1.1458    0.0000 C   0  0
   11.5880   -0.7325    0.0000 C   0  0
   11.5870    0.0925    0.0000 C   0  0
   12.3010    0.5059    0.0000 C   0  0
   12.3000    1.3309    0.0000 N   0  0
   12.3039   -1.9691    0.0000 C   0  0
   13.0192   -2.3803    0.0000 C   0  0  2  0  0  0
   12.3030   -1.1441    0.0000 O   0  0
   13.2705   -3.1634    0.0000 C   0  0
   14.0955   -3.1682    0.0000 C   0  0
   14.3550   -2.3850    0.0000 C   0  0
   13.6903   -1.8964    0.0000 N   0  0
   13.6941   -1.0714    0.0000 C   0  0
   14.4104   -0.6622    0.0000 C   0  0
   12.9815   -0.6556    0.0000 O   0  0
   14.4142    0.1628    0.0000 N   0  0
   15.1306    0.5720    0.0000 C   0  0
   15.1344    1.3970    0.0000 O   0  0
   15.8432    0.1563    0.0000 C   0  0
   16.5595    0.5655    0.0000 N   0  0
   17.2721    0.1497    0.0000 C   0  0
   17.9885    0.5589    0.0000 C   0  0
   17.2683   -0.6753    0.0000 O   0  0
   18.7010    0.1431    0.0000 C   0  0
   19.4174    0.5523    0.0000 C   0  0
   20.1301    0.1367    0.0000 C   0  0
   20.3826   -0.6477    0.0000 N   0  0
   21.2076   -0.6511    0.0000 N   0  0
   21.4658    0.1326    0.0000 N   0  0
   20.8002    0.6201    0.0000 C   0  0
   22.1835    0.5401    0.0000 C   0  0
   22.8909    0.1194    0.0000 C   0  0
   23.6081    0.5256    0.0000 C   0  0
   23.6151    1.3515    0.0000 C   0  0
   22.8988    1.7695    0.0000 C   0  0
   22.1845    1.3609    0.0000 C   0  0
   24.3300    1.7637    0.0000 C   0  0
   25.0052    1.2895    0.0000 C   0  0
   25.6653    1.7859    0.0000 N   0  0
   25.3972    2.5656    0.0000 N   0  0
   24.5724    2.5522    0.0000 N   0  0
   26.4903    1.7818    0.0000 C   0  0
   26.9063    2.4942    0.0000 C   0  0
   27.7313    2.4902    0.0000 C   0  0
   28.1473    3.2026    0.0000 C   0  0
   28.9723    3.1986    0.0000 C   0  0
   29.3883    3.9110    0.0000 C   0  0
   28.9793    4.6308    0.0000 O   0  0
   30.2133    3.9069    0.0000 N   0  0
   30.6223    3.1904    0.0000 O   0  0
   12.4292   -2.9625    0.0000 H   0  0
 54 55  1  0
  7 28  1  1
 55 56  1  0
  3  4  1  0
 21 57  2  0
 28 29  1  0
 22 58  1  0
 14 15  1  0
 22 59  1  6
 28 30  1  0
 59 60  1  0
  7  8  1  0
 60 61  1  0
  9 31  2  0
 61 62  1  0
 15 16  1  0
 62 63  1  0
 10 32  1  6
 58 64  1  0
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 32 33  1  0
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 65 67  1  0
 16 17  1  0
 33 34  1  0
  8  9  1  0
 34 35  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 65  1  0
 17 18  1  0
 70 71  1  0
 35 36  1  0
 71 72  1  0
  4  5  1  0
 71 73  2  0
 12 37  2  0
 72 74  1  0
 18 19  1  0
 74 75  1  0
 13 38  1  1
 75 76  2  0
  9 10  1  0
 75 77  1  0
 38 39  1  0
 77 78  1  0
 19 20  1  0
 78 79  1  0
 39 40  1  0
 79 80  1  0
  2  3  1  0
 79 81  2  0
 40 41  1  0
 80 82  1  0
 20 21  1  0
 82 83  1  0
 41 42  1  0
 83 84  1  0
 84 85  1  0
 10 11  1  0
 42 43  2  0
 21 22  1  0
 42 44  1  0
 85 86  2  0
 86 87  1  0
 87 88  1  0
 88 84  2  0
  5  6  1  0
 87 89  1  0
 15 45  2  0
 89 90  2  0
  1 23  1  0
 90 91  1  0
 16 46  1  6
 91 92  2  0
 11 12  1  0
 92 93  1  0
 46 47  1  0
 93 94  2  0
 94 89  1  0
 95 96  2  0
 23 24  2  0
 47 48  1  0
  1  2  1  0
 48 49  1  0
 23 25  1  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 99 95  1  0
 92 95  1  0
 49 50  1  0
 97100  1  0
 12 13  1  0
100101  1  0
 18 51  2  0
101102  1  0
  3 26  2  0
102103  1  0
 19 52  1  1
103104  1  0
  6  7  1  0
104105  1  0
 52 53  1  0
105106  2  0
  6 27  2  0
105107  1  0
 53 54  1  0
107108  1  0
 13 14  1  0
 65109  1  6
M  END

><pIC50 value against TTDS00095>
7.44369749923271

><pIC50 value against TTDR01156>
7.44369749923271

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.7500    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4625   -0.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7500    1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667    1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0375   -0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6792   -0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3917    0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10 14  1  0     0  0
 11  4  2  0     0  0
 12  3  2  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15 13  1  0     0  0
 16 17  1  0     0  0
 17 15  1  0     0  0
 18 19  2  0     0  0
 19 12  1  0     0  0
 18 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.77469071827414

><pIC50 value against TTDR01156>
5.77469071827414

$$$$

  CDK    9/16/09,10:8

 26 28  0  0  0  0  0  0  0  0999 V2000
   -5.2603  -26.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2616  -27.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5486  -27.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506  -25.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325  -26.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314  -27.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155  -27.5541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001  -27.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051  -26.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217  -25.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762  -26.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2618  -25.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907  -25.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762  -27.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526  -26.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672  -25.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817  -26.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961  -25.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498  -26.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019  -25.6133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4893  -24.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6825  -25.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248  -24.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453  -24.0588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398  -23.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808  -23.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 11 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
 13  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  1  1  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  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 18  2  0  0  0  0 
 21 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 24 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.48412615628832

><pIC50 value against TTDR01156>
6.32882715728492

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 11  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 15  2  0     0  0
 12 14  1  0     0  0
  4 13  1  1     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
  6 12  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.79588001734407

><pIC50 value against TTDR01156>
7.79588001734407

$$$$

          11280715212D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    9.2667    1.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4417    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -1.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0292    1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0917    1.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2667    1.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2667    0.2250    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0542   -5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2917   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -5.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 18  1  0     0  0
  4  3  1  0     0  0
  5  3  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10 12  1  0     0  0
 11  4  1  0     0  0
 12 17  2  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15 11  2  0     0  0
 16 14  2  0     0  0
 17 15  1  0     0  0
 18 22  1  0     0  0
 19  2  1  0     0  0
 20 13  1  0     0  0
 21 13  2  0     0  0
 22 25  1  0     0  0
 23 19  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 21  1  0     0  0
 27 20  2  0     0  0
 28 26  2  0     0  0
 12 16  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.52287874528034

><pIC50 value against TTDR01156>
6.52287874528034

$$$$

  SciTegic01161211262D

 31 33  0  0  0  0            999 V2000
   11.9194   -1.2875    0.0000 C   0  0
   11.9182   -2.1148    0.0000 C   0  0
   12.6331   -2.5277    0.0000 C   0  0
   13.3495   -2.1144    0.0000 C   0  0
   13.3466   -1.2838    0.0000 C   0  0
   12.6313   -0.8747    0.0000 C   0  0
   14.0646   -2.5257    0.0000 N   0  0
   14.7784   -2.1121    0.0000 C   0  0
   15.4936   -2.5235    0.0000 C   0  0
   14.7771   -1.2871    0.0000 O   0  0
   16.2042   -2.1083    0.0000 C   0  0
   16.9167   -2.5167    0.0000 C   0  0
   17.6292   -2.1042    0.0000 C   0  0
   18.3417   -2.5125    0.0000 C   0  0
   19.0548   -2.0977    0.0000 C   0  0
   19.7706   -2.5079    0.0000 C   0  0
   20.4838   -2.0932    0.0000 N   0  0
   19.7732   -3.3329    0.0000 O   0  0
   21.1995   -2.5034    0.0000 O   0  0
   11.2034   -2.5268    0.0000 C   0  0
   10.4260   -2.2486    0.0000 N   0  0
    9.9203   -2.9004    0.0000 N   0  0
   10.3841   -3.5829    0.0000 N   0  0
   11.1762   -3.3526    0.0000 C   0  0
    9.9667   -4.2917    0.0000 C   0  0
    9.1431   -4.2818    0.0000 C   0  0
    8.7258   -4.9898    0.0000 C   0  0
    9.1310   -5.7067    0.0000 C   0  0
    9.9578   -5.7111    0.0000 C   0  0
   10.3714   -5.0025    0.0000 C   0  0
    8.7133   -6.4181    0.0000 F   0  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
 14 15  1  0
 28 31  1  0
M  END

><pIC50 value against TTDS00095>
7.49620931694282

><pIC50 value against TTDR01156>
7.22184874961636

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0375    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.5833   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -0.5292    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  3  1  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9 13  1  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14 17  1  0     0  0
 15 12  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
  6  5  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.10237290870956

><pIC50 value against TTDR01156>
7.10237290870956

$$$$

          11280715252D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   -0.4958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9000   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4958    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1625    2.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1250   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8 19  1  0     0  0
  9  6  2  0     0  0
 10  8  2  0     0  0
 11  6  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17 14  1  0     0  0
 18  5  1  0     0  0
 19 23  1  0     0  0
 20 11  1  0     0  0
 21 17  1  0     0  0
 22 18  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 22  1  0     0  0
  5  2  2  0     0  0
 14 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.95860731484177

><pIC50 value against TTDR01156>
7.95860731484177

$$$$

          11280714582D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.8500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3167   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5917   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2708   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -4.0042    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  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11 18  2  0     0  0
 12 11  1  0     0  0
 13  6  2  0     0  0
 14  9  2  0     0  0
 15 10  1  0     0  0
 16 10  2  0     0  0
 17 15  2  0     0  0
 18 16  1  0     0  0
 19  9  1  0     0  0
 20  2  1  0     0  0
 21 19  1  0     0  0
 22 12  1  0     0  0
 23 12  1  0     0  0
  2  4  1  0     0  0
 11 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.61978875828839

><pIC50 value against TTDR01156>
5.61978875828839

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.5750    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -0.3042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8625    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625    2.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542    2.2583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1500    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2792    1.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0583    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9917    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7958    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8625    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  2  0     0  0
  7 14  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  3  1  0     0  0
 14 17  1  0     0  0
 15  6  1  0     0  0
 16 10  1  0     0  0
 17 20  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 13  2  0     0  0
 22 21  1  0     0  0
  4  6  1  0     0  0
 15 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42596873227228

><pIC50 value against TTDR01156>
7.42596873227228

$$$$

  CDK    9/16/09,9:47

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.3069    0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370   -0.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    1.7336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    0.9147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760    0.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662   -0.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028    0.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125    2.1634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291    1.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415    2.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333    0.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 10  1  0  0  0  0 
  5  8  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.30102999566398

><pIC50 value against TTDR01156>
6.72124639904717

$$$$

          11280715302D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -3.6208   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0375   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6708   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2583   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9208   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6708   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  1  1  0     0  0
 12 17  1  0     0  0
 13 25  1  0     0  0
 14 26  1  0     0  0
 15  3  1  0     0  0
 16  2  1  0     0  0
 17 23  2  0     0  0
 18 22  1  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21 10  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 11  1  0     0  0
 25 24  1  0     0  0
 26 13  1  0     0  0
 27 28  1  0     0  0
 28 15  2  0     0  0
 29 30  1  0     0  0
 30 16  2  0     0  0
  4  5  1  0     0  0
 20 27  2  0     0  0
 29 19  2  0     0  0
 18 12  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.10237290870956

><pIC50 value against TTDR01156>
7.10237290870956

$$$$

  SciTegic01161211242D

 32 34  0  0  0  0            999 V2000
   -0.7086  -22.9580    0.0000 C   0  0
   -0.7105  -23.7826    0.0000 C   0  0
    0.0031  -24.1986    0.0000 C   0  0
    0.7232  -23.7823    0.0000 C   0  0
    0.7177  -22.9503    0.0000 C   0  0
    0.0046  -22.5467    0.0000 C   0  0
   -1.4257  -22.5472    0.0000 O   0  0
   -1.4276  -24.1976    0.0000 O   0  0
    1.4348  -22.5395    0.0000 C   0  0
    2.1460  -22.9493    0.0000 C   0  0
    2.8598  -22.5380    0.0000 C   0  0
    2.8598  -21.7117    0.0000 O   0  0
    4.2930  -22.5342    0.0000 C   0  0
    5.0072  -22.9489    0.0000 C   0  0
    5.7202  -22.5338    0.0000 C   0  0
    5.7203  -21.7067    0.0000 C   0  0
    4.9975  -21.2961    0.0000 C   0  0
    4.2880  -21.7135    0.0000 C   0  0
    6.4375  -21.2917    0.0000 C   0  0
    6.4375  -20.4659    0.0000 O   0  0
   -2.1429  -23.7820    0.0000 C   0  0
   -2.8590  -24.1964    0.0000 C   0  0
   -3.5700  -23.7780    0.0000 C   0  0
   -4.2813  -24.1917    0.0000 C   0  0
   -4.2824  -25.0184    0.0000 C   0  0
   -3.5663  -25.4296    0.0000 C   0  0
   -2.8536  -25.0177    0.0000 C   0  0
   -2.1410  -22.9586    0.0000 C   0  0
   -4.9938  -25.4295    0.0000 C   0  0
    3.5775  -22.9449    0.0000 N   0  0
    7.1488  -21.7096    0.0000 N   0  0
    7.8637  -21.2978    0.0000 O   0  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
  8 21  1  0
  1  2  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
  3  4  2  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 27 22  1  0
  1  7  1  0
  7 28  1  0
  2  8  1  0
 25 29  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 19 31  1  0
 11 30  1  0
 30 13  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00095>
5.82390874094432

><pIC50 value against TTDR01156>
5.82390874094432

$$$$

          11280715302D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -0.8000   -2.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0083   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8417    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2125   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2750   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6583   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7125    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1458    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1583    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 14  1  0     0  0
  9  2  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 16  1  0     0  0
 14 20  2  0     0  0
 15 13  1  0     0  0
 16 11  2  0     0  0
 17 15  1  0     0  0
 18 28  1  0     0  0
 19 27  1  0     0  0
 20 24  1  0     0  0
 21 23  2  0     0  0
 22 12  1  0     0  0
 23 19  1  0     0  0
 24 19  2  0     0  0
 25 17  1  0     0  0
 26  4  1  0     0  0
 27 18  1  0     0  0
 28 26  1  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
 32 30  2  0     0  0
 33 32  1  0     0  0
  4  2  1  0     0  0
  9 13  2  0     0  0
 21 14  1  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDR01156>
7.52287874528034

$$$$

  CDK    9/16/09,9:57

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.2889  -15.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901  -15.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753  -16.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412  -15.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383  -15.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5771  -14.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755  -17.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049  -16.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190  -15.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338  -16.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184  -15.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1472  -15.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8615  -16.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626  -17.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1434  -17.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4321  -17.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824  -13.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325  -13.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304  -12.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859  -12.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3014  -12.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958  -13.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  3  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 10  1  0  0  0  0 
  2  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  6 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.31875876262441

><pIC50 value against TTDR01156>
6.04575749056067

$$$$

          11280715242D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    0.3917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1458    0.4708    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2625   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2833    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7375   -0.2417    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.5625    1.1833    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.8708    0.0625    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.7125    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7667    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  9  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 22  1  0     0  0
  9 17  1  0     0  0
 10  8  2  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  8  1  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17 19  1  0     0  0
 18 11  1  0     0  0
 19 12  2  0     0  0
 20 13  1  0     0  0
 21  6  1  0     0  0
 22 23  1  0     0  0
 23 25  1  0     0  0
 24 21  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
  6  5  2  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.05060999335509

><pIC50 value against TTDR01156>
7.05060999335509

$$$$

          11280715492D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    2.9012  -19.3847    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1855  -18.9717    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4692  -19.3877    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7553  -18.9729    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0389  -19.3844    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6744  -18.9718    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6084  -18.9733    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8987  -20.2110    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3861  -19.3833    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3847  -20.2118    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708  -20.6220    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6716  -21.4466    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3879  -21.8626    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0989  -21.4496    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0964  -20.6234    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1866  -20.6240    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3864  -22.6875    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0977  -23.0986    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.6791  -23.8181    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5127  -22.3777    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8188  -23.5129    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5274  -23.1012    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2434  -23.5148    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2421  -24.3387    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5281  -24.7520    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8149  -24.3405    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9598  -24.7594    0.0000 Cl  0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 10 15  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 16  1  0     0  0
  1  2  1  0     0  0
 13 17  1  0     0  0
  2  3  1  0     0  0
 17 18  1  0     0  0
  3  4  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 18 20  2  0     0  0
  5  6  1  0     0  0
 18 21  1  0     0  0
  1  7  2  0     0  0
 21 22  2  0     0  0
  1  8  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12 13  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 13 14  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.0268721464003

><pIC50 value against TTDR01156>
5.0268721464003

$$$$

          11280715482D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    2.0792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -5.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6625   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8000   -5.3917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.0583   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -6.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3667   -4.9875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -5.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16  9  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 16  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
  4  3  2  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60032627851896

><pIC50 value against TTDR01156>
6.60032627851896

$$$$

          11280715212D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    7.5917    2.3208    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8000    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -2.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4792   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167    2.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8375   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3875    3.1208    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8042    1.5208    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3917    2.5333    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6292   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  3  1  0     0  0
  5  6  2  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  3  2  0     0  0
  9  2  2  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  1  1  0     0  0
 14 10  1  0     0  0
 15 18  2  0     0  0
 16 22  1  0     0  0
 17  2  1  0     0  0
 18  6  1  0     0  0
 19 15  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 25  1  0     0  0
 23 17  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28 26  1  0     0  0
  7 19  2  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.49485002168009

><pIC50 value against TTDR01156>
5.49485002168009

$$$$

          11280715202D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    1.2917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0292    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -0.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    0.0292   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2875   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -7.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375    2.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3875    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 10  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10 22  1  0     0  0
 11  7  2  0     0  0
 12  8  2  0     0  0
 13 10  2  0     0  0
 14  7  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 18  1  0     0  0
 18 16  2  0     0  0
 19 15  1  0     0  0
 20 17  1  0     0  0
 21  8  1  0     0  0
 22 26  1  0     0  0
 23 14  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
 26 28  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
  3  6  2  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.04095860767891

><pIC50 value against TTDR01156>
8.04095860767891

$$$$

          11280715002D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    2.1042   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0250   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -4.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5417   -4.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2542   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4333   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -3.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4250    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458    2.4333    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  1  1  0     0  0
  6  2  1  0     0  0
  7 20  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 14  1  0     0  0
 16 11  2  0     0  0
 17 15  1  0     0  0
 18 13  1  0     0  0
 19 17  1  0     0  0
 20 24  1  0     0  0
 21 12  1  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 27  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 23  2  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
  4  6  2  0     0  0
 16 14  1  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.86646109162978

><pIC50 value against TTDR01156>
7.86646109162978

$$$$

  SciTegic01161211242D

 30 32  0  0  0  0            999 V2000
   -2.1264   -2.4416    0.0000 C   0  0
   -2.1276   -3.2690    0.0000 C   0  0
   -1.4128   -3.6819    0.0000 C   0  0
   -0.6963   -3.2685    0.0000 C   0  0
   -0.6992   -2.4380    0.0000 C   0  0
   -1.4146   -2.0289    0.0000 C   0  0
    0.0188   -3.6799    0.0000 N   0  0
    0.7326   -3.2663    0.0000 C   0  0
    1.4477   -3.6777    0.0000 C   0  0
    0.7313   -2.4413    0.0000 O   0  0
    2.1583   -3.2625    0.0000 C   0  0
    2.8708   -3.6708    0.0000 C   0  0
    3.5833   -3.2583    0.0000 C   0  0
    4.2958   -3.6667    0.0000 C   0  0
    5.0090   -3.2519    0.0000 C   0  0
    5.7248   -3.6621    0.0000 C   0  0
    6.4379   -3.2473    0.0000 N   0  0
    5.7274   -4.4871    0.0000 O   0  0
    7.1537   -3.6575    0.0000 O   0  0
   -2.8424   -3.6809    0.0000 C   0  0
   -3.6198   -3.4028    0.0000 N   0  0
   -4.1255   -4.0546    0.0000 N   0  0
   -3.6618   -4.7370    0.0000 N   0  0
   -2.8696   -4.5068    0.0000 C   0  0
   -4.0792   -5.4458    0.0000 C   0  0
   -4.9028   -5.4360    0.0000 C   0  0
   -5.3201   -6.1440    0.0000 C   0  0
   -4.9149   -6.8608    0.0000 C   0  0
   -4.0880   -6.8653    0.0000 C   0  0
   -3.6745   -6.1567    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
M  END

><pIC50 value against TTDS00095>
7.74472749489669

><pIC50 value against TTDR01156>
7.1944991418416

$$$$

  SciTegic01161211233D

 31 33  0  0  0  0            999 V2000
   12.5539  -18.5402    0.0000 C   0  0
   13.2703  -18.1269    0.0000 C   0  0
   13.2675  -17.2963    0.0000 C   0  0
   12.5521  -16.8872    0.0000 C   0  0
   11.8391  -18.1273    0.0000 C   0  0
   11.8403  -17.2984    0.0000 C   0  0
   11.0523  -17.0411    0.0000 N   0  0
   10.5641  -17.7110    0.0000 C   0  0
   11.0512  -18.3820    0.0000 N   0  0
   13.9804  -16.8811    0.0000 C   0  0
   14.6964  -17.2909    0.0000 C   0  0
   15.4093  -16.8758    0.0000 C   0  0
   16.1253  -17.2856    0.0000 N   0  0
   15.4062  -16.0508    0.0000 O   0  0
   16.8383  -16.8704    0.0000 O   0  0
    9.7391  -17.7098    0.0000 C   0  0
    9.3276  -16.9947    0.0000 C   0  0
    8.5026  -16.9935    0.0000 C   0  0
    8.0926  -16.2785    0.0000 C   0  0
    7.2683  -16.2769    0.0000 C   0  0
    6.8540  -16.9913    0.0000 C   0  0
    7.2699  -17.7088    0.0000 C   0  0
    8.0927  -17.7068    0.0000 C   0  0
   11.0232  -19.2065    0.0000 C   0  0
   10.2952  -19.5946    0.0000 C   0  0
    9.8987  -18.8710    0.0000 C   0  0
   10.6928  -20.3174    0.0000 C   0  0
    9.5671  -19.9826    0.0000 C   0  0
    9.5391  -20.8071    0.0000 N   0  0
    8.8111  -21.1952    0.0000 C   0  0
   10.2392  -21.2436    0.0000 C   0  0
 13 15  1  0
  3  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  2  0
  3 10  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 23 18  1  0
 10 11  2  0
  9 24  1  0
  1  2  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  1  1  0
 25 27  1  0
 12 13  1  0
 25 28  1  0
  2  3  1  0
 28 29  1  0
 12 14  2  0
 29 30  1  0
 29 31  1  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01156>
7.4089353929735

$$$$

  SciTegic01161211232D

 28 30  0  0  0  0            999 V2000
    0.4110    1.0267    0.0000 C   0  0
    0.4096    0.1991    0.0000 C   0  0
    1.1227   -0.2138    0.0000 C   0  0
    1.8420    0.1997    0.0000 C   0  0
    1.8388    1.0307    0.0000 C   0  0
    1.1207    1.4395    0.0000 C   0  0
    2.5512    1.4467    0.0000 C   0  0
    3.2678    1.0377    0.0000 C   0  0
    3.9801    1.4539    0.0000 C   0  0
    4.6967    1.0449    0.0000 N   0  0
    3.9761    2.2788    0.0000 O   0  0
    5.4090    1.4609    0.0000 O   0  0
   -0.3054   -0.2124    0.0000 C   0  0
   -1.0193    0.2012    0.0000 N   0  0
   -1.7344   -0.2103    0.0000 C   0  0
   -1.0181    1.0262    0.0000 C   0  0
   -1.7320    1.4397    0.0000 C   0  0
   -1.7307    2.2647    0.0000 O   0  0
   -2.4483    0.2033    0.0000 C   0  0
   -3.1629   -0.2075    0.0000 C   0  0
   -3.8580   -1.3497    0.0000 N   0  0
   -3.0969   -1.0315    0.0000 C   0  0
   -4.3958   -0.7239    0.0000 C   0  0
   -3.9658   -0.0235    0.0000 C   0  0
   -4.3573    0.6970    0.0000 C   0  0
   -5.1787    0.7183    0.0000 C   0  0
   -5.6069    0.0131    0.0000 C   0  0
   -5.2130   -0.7046    0.0000 C   0  0
 13 14  1  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  1  0
  7  8  2  0
 16 17  1  0
 17 18  1  0
  8  9  1  0
 15 19  1  0
  4  5  1  0
 19 20  1  0
 20 24  1  0
  9 10  1  0
  2  3  1  0
 23 21  1  0
 21 22  1  0
 22 20  2  0
  9 11  2  0
  5  6  2  0
 23 24  2  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
  2 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
M  END

><pIC50 value against TTDS00095>
9.25963731050576

><pIC50 value against TTDR01156>
8.85387196432176

$$$$

          11280715202D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -1.9958   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -0.3667    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  9  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10 13  1  0     0  0
 11  2  1  0     0  0
 12  5  2  0     0  0
 13 16  1  0     0  0
 14  6  2  0     0  0
 15 11  1  0     0  0
 16 18  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
  7  5  1  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.14266750356873

><pIC50 value against TTDR01156>
7.14266750356873

$$$$

  CDK    9/16/09,9:45

 34 36  0  0  0  0  0  0  0  0999 V2000
   12.8945  -10.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4233  -12.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2312  -11.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3191  -11.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5625  -10.7521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0076  -11.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0332  -10.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534  -11.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4673  -10.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4617   -9.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7418   -9.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0262   -9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6098  -11.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8926   -9.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3234  -10.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0388  -11.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7523  -10.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4677  -11.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1812  -10.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8965  -11.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6101  -10.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8984  -11.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3255  -11.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3899   -9.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6048   -9.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4322   -8.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926  -10.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467   -8.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8745   -7.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0889   -7.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751   -7.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505   -8.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   -6.9759    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.1809  -11.0795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  2  2  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  2  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  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 11  1  0  0  0  0 
 20 22  2  0  0  0  0 
 11 12  2  0  0  0  0 
 21 23  1  0  0  0  0 
 12  7  1  0  0  0  0 
  5 24  1  0  0  0  0 
  4  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
  1 13  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 29 30  2  0  0  0  0 
  1 14  2  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  2  0  0  0  0 
 32 26  1  0  0  0  0 
 13 15  1  0  0  0  0 
 29 33  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 34  1  0  0  0  0 
 34  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.63078414258986

><pIC50 value against TTDR01156>
6.93554201077308

$$$$

          11280715202D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    1.7875   -3.9375    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0500   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -4.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -3.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1083   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6625   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7375   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12  6  2  0     0  0
 13 10  1  0     0  0
 14 11  2  0     0  0
 15  2  1  0     0  0
 16  8  1  0     0  0
 17 22  1  0     0  0
 18  7  1  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 24  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 20  2  0     0  0
 27 19  1  0     0  0
 28 26  1  0     0  0
  8 13  2  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.61798295742513

><pIC50 value against TTDR01156>
6.61798295742513

$$$$

  SciTegic04151115542D

 41 44  0  0  0  0            999 V2000
   -0.1848    2.0667    0.0000 C   0  0
   -0.1859    1.2393    0.0000 C   0  0
    0.5289    0.8265    0.0000 C   0  0
    1.2453    1.2398    0.0000 C   0  0
    1.2425    2.0703    0.0000 C   0  0
    0.5271    2.4795    0.0000 C   0  0
    1.9554    2.4855    0.0000 C   0  0
    2.6714    2.0757    0.0000 C   0  0
    3.3843    2.4909    0.0000 C   0  0
    4.1003    2.0811    0.0000 N   0  0
    3.3812    3.3159    0.0000 O   0  0
    4.8133    2.4963    0.0000 C   0  0
    5.5252    2.0847    0.0000 C   0  0
    6.2377    2.4992    0.0000 C   0  0
    6.2350    3.3251    0.0000 C   0  0
    5.5140    3.7347    0.0000 C   0  0
    4.8045    3.3179    0.0000 C   0  0
    5.5264    1.2597    0.0000 N   0  0
   -0.9007    0.8274    0.0000 C   0  0
   -1.6149    1.2405    0.0000 C   0  0
   -2.3297    0.8285    0.0000 N   0  0
   -1.6142    2.0655    0.0000 O   0  0
   -0.9014    0.0024    0.0000 N   0  0
   -0.1872   -0.4107    0.0000 C   0  0
   -0.1879   -1.2357    0.0000 C   0  0
    0.5263   -1.6487    0.0000 N   0  0
    0.5268   -2.4715    0.0000 C   0  0
    1.2369   -2.8845    0.0000 C   0  0
    1.9541   -2.4761    0.0000 O   0  0
    1.9567   -1.6501    0.0000 C   0  0
    1.2421   -1.2326    0.0000 C   0  0
   -3.0438    1.2416    0.0000 C   0  0
   -3.0383    2.0676    0.0000 C   0  0
   -3.7516    2.4806    0.0000 C   0  0
   -4.4674    2.0686    0.0000 C   0  0
   -4.4654    1.2393    0.0000 C   0  0
   -3.7515    0.8301    0.0000 C   0  0
   -5.1821    2.4807    0.0000 C   0  0
   -5.1826    3.3057    0.0000 F   0  0
   -5.8964    2.0678    0.0000 F   0  0
   -5.9000    2.8958    0.0000 F   0  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
  9 11  2  0
 19 23  1  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 26 27  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  3  4  2  0
 21 32  1  0
 15 16  1  0
 32 33  2  0
  7  8  2  0
 33 34  1  0
 16 17  2  0
 34 35  2  0
 17 12  1  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 13 18  1  0
 35 38  1  0
  8  9  1  0
 38 39  1  0
  2 19  1  0
 38 40  1  0
  4  5  1  0
 38 41  1  0
M  END

><pIC50 value against TTDS00095>
7.22184874961636

><pIC50 value against TTDR01156>
6.53760200210104

$$$$

          11280715152D 1   1.00000     0.00000     0

 36 37  0     1  0            999 V2000
   -1.8708   -1.2917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2958   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0875   -0.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1583   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.3000   -1.2917    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4458   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5875   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2750   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9500   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3333   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4708    0.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1708   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9333   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
  5 10  1  6     0  0
  4 11  1  1     0  0
 12 27  1  0     0  0
 13  7  2  0     0  0
 14 12  2  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18 23  2  0     0  0
  6 19  1  6     0  0
 20 17  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 21  1  0     0  0
 24 20  2  0     0  0
 25 18  1  0     0  0
 26 11  1  0     0  0
 27 31  1  0     0  0
 28 15  1  0     0  0
 29 25  1  0     0  0
 30 19  1  0     0  0
 31 35  1  0     0  0
 32 28  1  0     0  0
 33 26  1  0     0  0
 34 26  1  0     0  0
 35 32  1  0     0  0
 36 30  1  0     0  0
  4  6  1  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42021640338319

><pIC50 value against TTDR01156>
7.42021640338319

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.8708   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -0.7917    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.3000   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6 10  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10 14  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19 18  2  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.14874165128093

><pIC50 value against TTDR01156>
5.14874165128093

$$$$

          11280715462D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    4.0125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3000   -2.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8625   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5750    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4375   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0667   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 11  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 15  2  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 20  1  0     0  0
 23 21  2  0     0  0
 24 23  1  0     0  0
  5 12  2  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.60205999132796

><pIC50 value against TTDR01156>
7.60205999132796

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -5.6583   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6583   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4417   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.4292   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9167   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250   -2.0000    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.9375   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9333   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2250   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    0.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5083   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3708   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0833   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.7625   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.7417   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.5792   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 16  1  0     0  0
 12  6  1  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 19  1  0     0  0
 17 14  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23  4  1  0     0  0
 24  5  1  0     0  0
 25 23  2  0     0  0
 26 24  2  0     0  0
  5  4  2  0     0  0
  8 12  1  0     0  0
 25 26  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.92811799269387

><pIC50 value against TTDR01156>
6.92811799269387

$$$$

  CDK    9/16/09,9:45

 32 34  0  0  0  0  0  0  0  0999 V2000
    6.7787   -2.5406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -2.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5978   -1.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8212   -1.2036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132   -1.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3104   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0211   -1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368   -1.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7384   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103   -0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4955   -3.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296   -3.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -4.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -5.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0908   -5.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3731   -4.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8379   -3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4541    0.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1696   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8853    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1695   -1.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6008   -0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3164    0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0320   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7430    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4586   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1741    0.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8896   -0.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1743    0.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6053    0.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257   -5.8365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  4  5  2  0  0  0  0 
  9 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 22  2  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  1  0  0  0  0 
  3  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  7  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 30  2  0  0  0  0 
  2  3  2  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 16 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.0096611452124

><pIC50 value against TTDR01156>
6.53165266958784

$$$$

  CDK    9/16/09,10:7

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.6125   -8.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -7.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -7.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -8.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -8.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -7.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -8.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -7.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993   -8.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -7.7042    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138   -6.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3283   -8.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3270   -6.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -6.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -8.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -7.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -8.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -8.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253   -9.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -8.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -6.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -6.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -7.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685   -8.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -5.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581   -5.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   -4.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0435   -3.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -5.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
  2  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2 13  1  1  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 18 22  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  4  2  0  0  0  0 
 28 29  2  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  2  0  0  0  0 
  3 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 14 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDR01156>
6.08092190762393

$$$$

          11280715142D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6333   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6333   -2.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6583   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3583   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3625   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  8  2  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11 15  1  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 29  1  0     0  0
 16  3  2  0     0  0
 17  2  2  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20 31  1  0     0  0
 21  1  1  0     0  0
 22 10  1  0     0  0
 23  6  2  0     0  0
 24 18  1  0     0  0
 25 28  2  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 23  1  0     0  0
 29 35  1  0     0  0
 30 14  2  0     0  0
 31 27  1  0     0  0
 32 26  1  0     0  0
 33 18  2  0     0  0
 34 21  1  0     0  0
 35 36  1  0     0  0
 36 34  1  0     0  0
 37 30  1  0     0  0
 38 37  2  0     0  0
  5  4  2  0     0  0
  7 10  1  0     0  0
  8 25  1  0     0  0
 20 32  1  0     0  0
 33 38  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.30102999566398

><pIC50 value against TTDR01156>
5.69897000433602

$$$$

          11280715002D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    1.9792   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -2.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9000   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583    0.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4292   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1500   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -3.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417   -2.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542    1.2958    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5625    0.1625    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8833    0.9875    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.5625   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8625   -3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -2.6167    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  8  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 11  1  0     0  0
  9 22  1  0     0  0
 10  4  1  0     0  0
 11 10  2  0     0  0
 12  6  2  0     0  0
 13  7  1  0     0  0
 14  9  2  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17  5  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20 13  2  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 15  1  0     0  0
 24 27  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
  4  7  2  0     0  0
 20 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.79588001734407

><pIC50 value against TTDR01156>
7.79588001734407

$$$$

  SciTegic02021212262D

 28 29  0  0  0  0            999 V2000
   11.7425  -14.7763    0.0000 C   0  0
   11.0310  -15.1887    0.0000 C   0  0
   10.3154  -14.7763    0.0000 C   0  0
   11.7425  -13.9516    0.0000 O   0  0
   12.4580  -15.1887    0.0000 N   0  0
   13.1736  -14.7763    0.0000 O   0  0
    6.9038  -15.6010    0.0000 C   0  0
    7.3884  -14.9358    0.0000 N   0  0
    8.1728  -15.1887    0.0000 C   0  0
    8.1728  -16.0134    0.0000 C   0  0
    7.3885  -16.2660    0.0000 N   0  0
    8.8883  -14.7763    0.0000 C   0  0
    9.6039  -15.1887    0.0000 C   0  0
    9.6039  -16.0134    0.0000 C   0  0
    8.8883  -16.4257    0.0000 C   0  0
    6.0792  -15.6010    0.0000 C   0  0
    5.6668  -14.8854    0.0000 C   0  0
    4.8421  -14.8854    0.0000 C   0  0
    5.2545  -14.1698    0.0000 C   0  0
    6.0792  -14.1698    0.0000 C   0  0
    6.9729  -16.9820    0.0000 C   0  0
    6.1492  -16.9750    0.0000 C   0  0
    5.7329  -17.6873    0.0000 C   0  0
    4.9087  -17.6848    0.0000 N   0  0
    4.5291  -18.4165    0.0000 C   0  0
    4.4605  -16.9911    0.0000 C   0  0
    5.4519  -16.5584    0.0000 C   0  0
    6.0388  -16.1049    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
  7 16  1  0
 21 22  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 23 24  1  0
 11 21  1  0
  3 13  1  0
 27 22  1  0
 22 28  1  0
M  END

><pIC50 value against TTDS00095>
7.61978875828839

><pIC50 value against TTDR01156>
7.58502665202918

$$$$

          11280715242D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.4458   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -1.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3833   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -0.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2667   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8750   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583    0.8833    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 12  1  0     0  0
  7  1  1  0     0  0
  8  6  2  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  5  1  0     0  0
 12 16  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 11  1  0     0  0
 16 18  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 20  1  0     0  0
  5  2  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.0087739243075

><pIC50 value against TTDR01156>
8.0087739243075

$$$$

          11280715152D 1   1.00000     0.00000     0

 41 42  0     1  0            999 V2000
   -3.3208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9500   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -0.5625    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.8958    0.0583    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6458   -0.2792    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.0708   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2375    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7375    0.3333    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2000   -3.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6417   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6208   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0625    1.2208    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6708   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4875   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6583    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6083   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9 28  1  0     0  0
 10  1  2  0     0  0
  4 11  1  6     0  0
 12  3  2  0     0  0
  5 13  1  1     0  0
 14  7  1  0     0  0
 15 29  1  0     0  0
 16  9  2  0     0  0
 17  3  1  0     0  0
 18  9  1  0     0  0
 19 15  1  0     0  0
 20 11  1  0     0  0
 21 19  2  0     0  0
 22 19  1  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 18  1  0     0  0
 26 13  1  0     0  0
  6 27  1  1     0  0
 28 34  1  0     0  0
 29 40  1  0     0  0
 30 14  1  0     0  0
 31 14  1  0     0  0
 32 14  1  0     0  0
 33 17  1  0     0  0
 34 38  1  0     0  0
 35 33  1  0     0  0
 36 26  1  0     0  0
 37 26  1  0     0  0
 38 35  1  0     0  0
 39 27  1  0     0  0
 40 41  1  0     0  0
 41 39  1  0     0  0
 22 24  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.67778070526608

><pIC50 value against TTDR01156>
8.67778070526608

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.4623    0.7311    0.0000 N   0  0
    4.3162    0.7602    0.0000 C   0  0
    5.4752    0.0955    0.0000 N   0  0
    0.7395   -2.1435    0.0000 C   0  0
    2.8913   -0.8641    0.0000 N   0  0
    2.1727    1.1465    0.0000 C   0  0
    1.4623   -1.6742    0.0000 N   0  0
    0.0374   -0.9015    0.0000 N   0  0
    4.6527    0.0083    0.0000 C   0  0
    0.0166    0.7104    0.0000 C   0  0
    2.8913   -1.7365    0.0000 C   0  0
    0.7270    1.1299    0.0000 C   0  0  2  0  0  0
    2.8706    0.7436    0.0000 C   0  0  2  0  0  0
    5.6455    0.8973    0.0000 C   0  0
    4.9393    1.3044    0.0000 C   0  0
    0.0374   -1.7240    0.0000 C   0  0  2  0  0  0
    0.0166   -0.0914    0.0000 C   0  0
    3.5934    1.1673    0.0000 C   0  0
    2.1851   -2.1435    0.0000 C   0  0  2  0  0  0
    0.7395   -2.9661    0.0000 O   0  0
   -0.6979    1.1174    0.0000 O   0  0
    2.1560    1.9691    0.0000 O   0  0
    3.6141   -2.1435    0.0000 O   0  0
    5.7452   -3.3815    0.0000 C   0  0
    5.7452   -4.1749    0.0000 O   0  0
    6.0318   -0.5276    0.0000 O   0  0
    0.7270    1.9524    0.0000 C   0  0  2  0  0  0
   -0.6812   -0.4778    0.0000 C   0  0
    6.4680   -2.9661    0.0000 O   0  0
    6.3683    1.3044    0.0000 C   0  0
    4.9393    2.1394    0.0000 C   0  0
   -0.6812   -2.1435    0.0000 C   0  0
    2.1727   -2.9661    0.0000 C   0  0
    5.0390   -2.9661    0.0000 C   0  0
    0.0042    2.3554    0.0000 C   0  0
    1.4332    2.3761    0.0000 C   0  0
    6.0318   -1.3501    0.0000 C   0  0
    7.1577   -3.3691    0.0000 C   0  0
    4.3162   -3.3815    0.0000 C   0  0
    2.8913   -3.3815    0.0000 C   0  0
   -1.3916   -0.9015    0.0000 C   0  0
    3.6141   -2.9661    0.0000 C   0  0
    5.6455    2.5631    0.0000 C   0  0
    6.3683    2.1394    0.0000 C   0  0
    0.0042    3.1987    0.0000 C   0  0
   -1.3916   -1.7240    0.0000 C   0  0
    1.4091    1.5939    0.0000 H   0  0
    2.9252    1.5668    0.0000 H   0  0
    0.0332   -2.5490    0.0000 H   0  0
    2.8676   -2.6069    0.0000 H   0  0
    0.7139    2.7773    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 24  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 39  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 29  1  0
 39 42  1  0
 40 33  1  0
 41 28  1  0
 42 40  1  0
 43 31  1  0
 44 43  2  0
 45 35  1  0
 46 41  1  0
 14  3  1  0
  4  7  1  0
 32 46  1  0
 44 30  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 27 51  1  1
M  END

><pIC50 value against TTDS00095>
9.39794000867204

><pIC50 value against TTDR01156>
9.39794000867204

$$$$

          11280715252D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    2.7167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -0.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5750   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -0.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2458    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8333   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0417    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9625   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -2.2250    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 10  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 18  1  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 17  2  0     0  0
 24 16  2  0     0  0
  8  7  2  0     0  0
 24 23  1  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.46852108295774

><pIC50 value against TTDR01156>
6.46852108295774

$$$$

  SciTegic01161211232D

 22 23  0  0  0  0            999 V2000
    2.3361   -6.6541    0.0000 C   0  0
    2.3349   -7.4815    0.0000 C   0  0
    3.0497   -7.8944    0.0000 C   0  0
    3.7662   -7.4810    0.0000 C   0  0
    3.7633   -6.6505    0.0000 C   0  0
    3.0479   -6.2414    0.0000 C   0  0
    4.4762   -6.2353    0.0000 N   0  0
    5.1922   -6.6451    0.0000 S   0  0
    5.9052   -6.2299    0.0000 C   0  0
    6.6196   -6.6432    0.0000 C   0  0
    7.3320   -6.2287    0.0000 C   0  0
    7.3293   -5.4028    0.0000 C   0  0
    6.6083   -4.9932    0.0000 C   0  0
    5.8988   -5.4100    0.0000 C   0  0
    4.7750   -7.3542    0.0000 O   0  0
    5.6000   -7.3542    0.0000 O   0  0
    8.0478   -6.6388    0.0000 C   0  0
    8.7609   -6.2240    0.0000 C   0  0
    9.4768   -6.6341    0.0000 C   0  0
    9.4795   -7.4591    0.0000 O   0  0
   10.1899   -6.2193    0.0000 N   0  0
   10.9057   -6.6294    0.0000 O   0  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
  8 15  2  0
  3  4  2  0
  8 16  2  0
  7  8  1  0
 11 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  2  0
 19 21  1  0
  2  3  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00095>
9.07058107428571

><pIC50 value against TTDR01156>
9.07058107428571

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    4.9000    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0000   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2625    1.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6042    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.6000    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  1  1  0     0  0
  5  6  1  0     0  0
  6 13  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14 16  1  0     0  0
 15 10  1  0     0  0
 16 11  2  0     0  0
 17  5  1  0     0  0
 18  3  2  0     0  0
 19  8  2  0     0  0
 20 17  1  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 23 21  2  0     0  0
 15 14  2  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.22184874961636

><pIC50 value against TTDR01156>
5.22184874961636

$$$$

  SciTegic01161211252D

 31 33  0  0  0  0            999 V2000
   -1.6558   -7.9091    0.0000 C   0  0
   -1.6570   -8.7366    0.0000 C   0  0
   -0.9420   -9.1494    0.0000 C   0  0
   -0.2255   -8.7361    0.0000 C   0  0
   -0.2284   -7.9055    0.0000 C   0  0
   -0.9438   -7.4963    0.0000 C   0  0
    0.4896   -9.1475    0.0000 N   0  0
    1.2035   -8.7338    0.0000 C   0  0
    1.9188   -9.1452    0.0000 C   0  0
    1.2022   -7.9087    0.0000 O   0  0
    2.6295   -8.7301    0.0000 C   0  0
    3.3420   -9.1384    0.0000 C   0  0
    4.0546   -8.7259    0.0000 C   0  0
    4.7672   -9.1342    0.0000 C   0  0
    5.4804   -8.7195    0.0000 C   0  0
    6.1962   -9.1297    0.0000 C   0  0
    6.9095   -8.7149    0.0000 N   0  0
    6.1988   -9.9548    0.0000 O   0  0
    7.6253   -9.1251    0.0000 O   0  0
   -2.3718   -9.1485    0.0000 C   0  0
   -3.1493   -8.8703    0.0000 N   0  0
   -3.6551   -9.5223    0.0000 N   0  0
   -3.1912  -10.2047    0.0000 N   0  0
   -2.3990   -9.9744    0.0000 C   0  0
   -3.6087  -10.9136    0.0000 C   0  0
   -4.4323  -10.9038    0.0000 C   0  0
   -4.8497  -11.6118    0.0000 C   0  0
   -4.4444  -12.3287    0.0000 C   0  0
   -3.6176  -12.3331    0.0000 C   0  0
   -3.2039  -11.6246    0.0000 C   0  0
   -4.8622  -13.0402    0.0000 I   0  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
 14 15  1  0
 28 31  1  0
M  END

><pIC50 value against TTDS00095>
8.09691001300806

><pIC50 value against TTDR01156>
7.60906489289662

$$$$

          11280715302D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.1542   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -2.4667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5833   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1500   -0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7208   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8208   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6083   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8125   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9833   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1958   -2.7750    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 11  1  0     0  0
  5 18  1  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12 16  1  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 14  2  0     0  0
 17  7  1  0     0  0
 18  8  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21  4  1  0     0  0
 22 27  1  0     0  0
 23  8  1  0     0  0
 24 20  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 23  2  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 29  1  0     0  0
 15 12  2  0     0  0
  5 22  2  0     0  0
 28 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.7851561519523

><pIC50 value against TTDR01156>
6.7851561519523

$$$$

          11280714592D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.4042    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    1.9958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6083    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    2.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292    1.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292    1.4833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6417    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417    1.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0792   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  2  2  0     0  0
  7 17  1  0     0  0
  8  6  1  0     0  0
  9  3  2  0     0  0
 10  7  2  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13  1  2  0     0  0
 14 12  1  0     0  0
 15 13  1  0     0  0
 16 15  2  0     0  0
 17 19  1  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 16  6  1  0     0  0
  8  5  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42481215507234

><pIC50 value against TTDR01156>
7.42481215507234

$$$$

  CDK    9/16/09,9:57

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8694    3.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831    2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    2.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966    3.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813    3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5829    1.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    2.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393    2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    3.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    2.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    1.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5815    1.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    0.2788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   -0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1359   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770    0.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5666   -0.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -0.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7023    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4146    1.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1314    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1314    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4185   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 10  1  0  0  0  0 
  2  8  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 23  1  6  0  0  0 
  5  6  2  0  0  0  0 
 20 24  1  0  0  0  0 
 10 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 24 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 25 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
  3  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  2  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.13667713987954

><pIC50 value against TTDR01156>
6.5654310959658

$$$$

  SciTegic01161211252D

 21 21  0  0  0  0            999 V2000
   13.9263   -3.4397    0.0000 C   0  0
   14.6386   -3.0236    0.0000 C   0  0
   15.3552   -3.4326    0.0000 C   0  0
   16.0676   -3.0166    0.0000 N   0  0
   15.3592   -4.2576    0.0000 O   0  0
   16.7840   -3.4256    0.0000 O   0  0
    6.7863   -3.4695    0.0000 C   0  0
    6.7849   -4.2971    0.0000 C   0  0
    7.4979   -4.7100    0.0000 C   0  0
    8.2172   -4.2965    0.0000 C   0  0
    8.2142   -3.4655    0.0000 C   0  0
    7.4960   -3.0568    0.0000 C   0  0
    8.9265   -3.0495    0.0000 C   0  0
    9.6430   -3.4585    0.0000 N   0  0
   10.3555   -3.0423    0.0000 C   0  0
   11.0719   -3.4513    0.0000 N   0  0
   11.7844   -3.0353    0.0000 C   0  0
    8.9224   -2.2245    0.0000 O   0  0
   10.3513   -2.2175    0.0000 O   0  0
   12.5008   -3.4443    0.0000 C   0  0
   13.2133   -3.0283    0.0000 C   0  0
  4  6  1  0
 11 12  2  0
 12  7  1  0
  1  2  1  0
 11 13  1  0
  3  4  1  0
 13 14  1  0
  7  8  2  0
 14 15  1  0
 15 16  1  0
  8  9  1  0
 16 17  1  0
  3  5  2  0
 13 18  2  0
  9 10  2  0
 15 19  2  0
  2  3  1  0
 17 20  1  0
 10 11  1  0
 20 21  1  0
 21  1  1  0
M  END

><pIC50 value against TTDS00095>
7.79588001734407

><pIC50 value against TTDR01156>
7.35654732351381

$$$$

  SciTegic05161214222D

 35 38  0  0  0  0            999 V2000
   -2.0450   -8.0672    0.0000 N   0  0
   -1.3321   -7.6520    0.0000 C   0  0
   -0.6161   -8.0618    0.0000 N   0  0
    0.0968   -7.6466    0.0000 C   0  0
    0.8128   -8.0564    0.0000 C   0  0
    0.8128   -8.8803    0.0000 C   0  0
    1.5280   -9.2900    0.0000 C   0  0
    2.2419   -8.8747    0.0000 C   0  0
    2.2361   -8.0455    0.0000 C   0  0
    1.5204   -7.6395    0.0000 C   0  0
    2.9585   -9.2836    0.0000 C   0  0
    2.9627  -10.1086    0.0000 O   0  0
    3.6708   -8.8675    0.0000 N   0  0
    4.3874   -9.2763    0.0000 C   0  0
    4.3889  -10.1011    0.0000 C   0  0
    5.1046  -10.5099    0.0000 C   0  0
    5.8180  -10.0937    0.0000 C   0  0
    5.8111   -9.2644    0.0000 C   0  0
    5.0948   -8.8594    0.0000 C   0  0
    5.0874   -8.0344    0.0000 N   0  0
    5.1068  -11.3324    0.0000 C   0  0
    4.4417  -11.8204    0.0000 S   0  0
    4.7002  -12.6038    0.0000 C   0  0
    5.5253  -12.6000    0.0000 C   0  0
    5.7765  -11.8142    0.0000 C   0  0
   -1.3352   -6.8270    0.0000 O   0  0
   -2.7600   -7.6547    0.0000 C   0  0
   -3.4708   -8.0663    0.0000 C   0  0
   -3.4719   -8.8917    0.0000 N   0  0
   -2.7561   -9.3037    0.0000 C   0  0
   -2.0390   -8.8903    0.0000 C   0  0
   -2.7607   -6.8297    0.0000 O   0  0
   -4.1852   -7.6538    0.0000 O   0  0
   -4.1864   -9.3042    0.0000 C   0  0
   -4.9009   -8.8917    0.0000 C   0  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
 19 14  1  0
  9 10  2  0
 19 20  1  0
 21 22  1  0
 10  5  1  0
  2  3  1  0
  8 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 16 21  1  0
  1  2  1  0
  2 26  2  0
  1 27  1  0
 11 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
  1 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7  8  2  0
 27 32  2  0
 15 16  1  0
 28 33  2  0
 29 34  1  0
 16 17  2  0
 34 35  1  0
M  END

><pIC50 value against TTDS00095>
7.30102999566398

><pIC50 value against TTDR01156>
6.17392519729917

$$$$

  CDK    9/16/09,9:45

 34 36  0  0  0  0  0  0  0  0999 V2000
   12.5370  -20.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0659  -21.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8739  -21.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617  -20.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2051  -20.6107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502  -21.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6758  -20.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960  -20.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099  -20.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1043  -19.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3845  -19.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6688  -19.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2523  -20.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5351  -19.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9659  -20.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6813  -20.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3948  -20.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1102  -20.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8237  -20.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5391  -20.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2526  -20.5113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5409  -21.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9680  -20.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327  -22.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9125  -22.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5792  -23.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255  -22.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588  -23.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4255  -24.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126  -25.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368  -24.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663  -24.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2261  -25.6212    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.8234  -20.9381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0 
  5  6  2  0  0  0  0 
 16 17  1  0  0  0  0 
  6  2  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  2  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  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 11  1  0  0  0  0 
 20 22  2  0  0  0  0 
 11 12  2  0  0  0  0 
 21 23  1  0  0  0  0 
 12  7  1  0  0  0  0 
  2 24  1  0  0  0  0 
  4  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 25 27  1  0  0  0  0 
 26 28  2  0  0  0  0 
  1 13  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 29 30  2  0  0  0  0 
  1 14  2  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  2  0  0  0  0 
 32 26  1  0  0  0  0 
 13 15  1  0  0  0  0 
 31 33  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 34  1  0  0  0  0 
 34  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.82681373158773

><pIC50 value against TTDR01156>
7.19111413264019

$$$$

          11280715552D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
    8.2292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -4.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4958   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6708   -5.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9458   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3333   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8083   -4.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3833   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5208   -4.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0625   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -5.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -4.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5542   -4.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0833   -6.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2417   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8042   -5.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9958   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3833   -3.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0458   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9583   -2.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -5.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8333   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8208   -2.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4375   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2833    0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4333   -1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6583   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9458   -5.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1833   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125    1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250    1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 14  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  7  2  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  1  0     0  0
 12 23  1  0     0  0
 13 15  1  0     0  0
 14 11  1  0     0  0
 15 12  1  0     0  0
 16  1  1  0     0  0
 17  7  1  0     0  0
 18 34  1  0     0  0
 19 11  2  0     0  0
 20 12  2  0     0  0
 21  8  1  0     0  0
 22 18  2  0     0  0
 23 29  1  0     0  0
 24 18  1  0     0  0
 25 17  2  0     0  0
 26  4  1  0     0  0
 27 25  1  0     0  0
 28  5  1  0     0  0
 29 26  1  0     0  0
 30 24  1  0     0  0
 31  9  1  0     0  0
 32 25  1  0     0  0
 33 10  1  0     0  0
 34 39  1  0     0  0
 15 35  1  6     0  0
 36 16  2  0     0  0
 37 16  1  0     0  0
 38 32  1  0     0  0
 39 41  1  0     0  0
 40 35  1  0     0  0
 41 40  1  0     0  0
 42 31  2  0     0  0
 43 33  2  0     0  0
 44 36  1  0     0  0
 45 37  2  0     0  0
 46 45  1  0     0  0
  9 10  2  0     0  0
 43 42  1  0     0  0
 46 44  2  0     0  0
  6  8  1  0     0  0
 21 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9.09691001300806

><pIC50 value against TTDR01156>
8.39794000867204

$$$$

          11280715252D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
   -2.3208    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8292    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    1.8708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0333    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5958    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    1.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3208   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    3.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5833    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    1.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 21  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11 18  2  0     0  0
 12  5  1  0     0  0
 13  3  2  0     0  0
 14  8  2  0     0  0
 15  6  2  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
 20 11  1  0     0  0
 21 25  1  0     0  0
 22  6  1  0     0  0
 23 20  1  0     0  0
 24 20  2  0     0  0
 25 27  1  0     0  0
 26 22  1  0     0  0
 27 28  1  0     0  0
 28 26  1  0     0  0
 29 24  1  0     0  0
 30 23  2  0     0  0
 31 29  2  0     0  0
 10 12  2  0     0  0
 19 11  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.73754891026957

><pIC50 value against TTDR01156>
5.73754891026957

$$$$

  SciTegic06141115222D

 18 18  0  0  0  0            999 V2000
    2.2707   -6.7279    0.0000 C   0  0
    2.2713   -5.9002    0.0000 C   0  0
    2.9886   -5.4818    0.0000 C   0  0
    2.9829   -4.6523    0.0000 C   0  0
    3.7002   -4.2340    0.0000 C   0  0
    3.6986   -3.4023    0.0000 C   0  0
    1.5534   -7.1462    0.0000 O   0  0
    2.9938   -7.1390    0.0000 N   0  0
    4.4158   -2.9840    0.0000 S   0  3
    5.1349   -3.3973    0.0000 C   0  0
    5.1407   -4.2268    0.0000 C   0  0
    5.8574   -4.6363    0.0000 C   0  0
    6.5747   -4.2180    0.0000 C   0  0
    6.5753   -3.3902    0.0000 C   0  0
    5.8523   -2.9791    0.0000 C   0  0
    2.9959   -7.9711    0.0000 O   0  0
    4.4133   -2.1582    0.0000 O   0  5
    7.2947   -4.6318    0.0000 Cl  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  7  2  0
  1  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
  9 17  1  0
 13 18  1  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDS00095>
5.92081875395237

><pIC50 value against TTDR01156>
5.92081875395237

$$$$

          11280715372D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   -0.9125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4333   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9875   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4708   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5083    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5083    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5458    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5458    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 17  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11 13  2  0     0  0
 12 10  1  0     0  0
 13  8  1  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16 12  1  0     0  0
 17 21  1  0     0  0
 18  6  1  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
 23 22  1  0     0  0
 24 20  2  0     0  0
 25 19  1  0     0  0
 26 24  1  0     0  0
 11 14  1  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.65757731917779

><pIC50 value against TTDR01156>
6.65757731917779

$$$$

          11280715532D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    6.6167    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3287    0.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0407    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0407    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3287    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3287   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7564    2.1562    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4696    1.7416    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1853    2.1521    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9002    1.7383    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1894    2.9779    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6151    2.1501    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7546    0.5073    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6142   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6142   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8966   -1.9591    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8962   -2.7834    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6112   -3.1967    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3281   -2.7798    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3249   -1.9569    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
 10 11  1  0     0  0
 10 12  2  0     0  0
  5  6  2  0     0  0
 11 13  1  0     0  0
  4 14  2  0     0  0
  3  7  1  0     0  0
  7 15  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.45593195564972

><pIC50 value against TTDR01156>
6.45593195564972

$$$$

  Mrv0541 04051115152D          

 21 21  0  0  0  0            999 V2000
   -4.0544   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7689   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7689    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544    1.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6255   -0.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110    0.8154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3758   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -1.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8048   -0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    0.4029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -0.7240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    0.7049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  2  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00095>
5.17392519729917

><pIC50 value against TTDR01156>
5.17392519729917

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    1.3727   -0.2912    0.0000 N   0  0
    4.2303   -0.2621    0.0000 C   0  0
    5.3909   -0.9276    0.0000 N   0  0
    0.6489   -3.1696    0.0000 C   0  0
    2.7995   -1.8885    0.0000 N   0  0
    2.0632    0.1248    0.0000 C   0  0
    1.3727   -2.6830    0.0000 N   0  0
   -0.0624   -1.9259    0.0000 N   0  0
    4.5673   -1.0150    0.0000 C   0  0
   -0.0749   -0.3120    0.0000 C   0  0
    2.7995   -2.7495    0.0000 C   0  0
    0.6281    0.1081    0.0000 C   0  0  2  0  0  0
    2.7828   -0.2787    0.0000 C   0  0  2  0  0  0
    5.5573   -0.1248    0.0000 C   0  0
    4.8460    0.2953    0.0000 C   0  0
   -0.0624   -2.7495    0.0000 C   0  0  2  0  0  0
   -0.0749   -1.1148    0.0000 C   0  0
    3.5066    0.1456    0.0000 C   0  0
    2.0882   -3.1696    0.0000 C   0  0  2  0  0  0
    0.6489   -3.9932    0.0000 O   0  0
   -0.7945    0.1081    0.0000 O   0  0
    2.0632    0.9484    0.0000 O   0  0
    3.5190   -3.1696    0.0000 O   0  0
    5.6571   -4.3968    0.0000 C   0  0
    5.6529   -5.2037    0.0000 O   0  0
    5.9441   -1.5516    0.0000 O   0  0
    0.6281    0.9484    0.0000 C   0  0  2  0  0  0
    6.3767   -3.9932    0.0000 C   0  0
   -0.7820   -1.5017    0.0000 C   0  0
    6.3642   -3.1863    0.0000 O   0  0
    6.2811    0.2953    0.0000 C   0  0
    4.8460    1.1189    0.0000 C   0  0
   -0.7820   -3.1489    0.0000 C   0  0
    2.0757   -3.9932    0.0000 C   0  0
    4.9458   -3.9932    0.0000 C   0  0
   -0.0956    1.3560    0.0000 C   0  0
    1.3394    1.3685    0.0000 C   0  0
    7.0672   -4.3718    0.0000 C   0  0
    5.9399   -2.3752    0.0000 C   0  0
    2.7995   -4.3968    0.0000 C   0  0
    4.2303   -4.3968    0.0000 C   0  0
   -1.4933   -1.9259    0.0000 C   0  0
    3.5190   -3.9932    0.0000 C   0  0
    6.2811    1.1189    0.0000 C   0  0
    5.5573    1.5432    0.0000 C   0  0
   -0.0956    2.1796    0.0000 C   0  0
   -1.4933   -2.7495    0.0000 C   0  0
    1.3103    0.5720    0.0000 H   0  0
    2.8345    0.5447    0.0000 H   0  0
   -0.0734   -3.5744    0.0000 H   0  0
    2.7741   -3.6280    0.0000 H   0  0
    0.6196    1.7734    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 35  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28 24  1  0
 29  8  1  0
 30 28  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 41  1  0
 36 27  1  0
 27 37  1  6
 38 28  1  0
 39 26  1  0
 40 34  1  0
 41 43  1  0
 42 29  1  0
 43 40  1  0
 44 45  2  0
 45 32  1  0
 46 36  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 44 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
9.52287874528034

><pIC50 value against TTDR01156>
9.52287874528034

$$$$

          11280714502D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.2917   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -4.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3167   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8792   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 10  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 16  1  0     0  0
 11 15  2  0     0  0
 12  4  2  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 14  2  0     0  0
 17  9  1  0     0  0
 18  2  2  0     0  0
 19  4  1  0     0  0
 20 18  1  0     0  0
 21 20  2  0     0  0
 22 12  1  0     0  0
 23 19  2  0     0  0
 24 23  1  0     0  0
 21 12  1  0     0  0
  6 11  1  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.08092190762393

><pIC50 value against TTDR01156>
6.08092190762393

$$$$

  SciTegic01161211242D

 28 29  0  0  0  0            999 V2000
   -1.4473  -16.2666    0.0000 C   0  0
   -1.4484  -17.0940    0.0000 C   0  0
   -0.7336  -17.5069    0.0000 C   0  0
   -0.0172  -17.0935    0.0000 C   0  0
   -0.0200  -16.2630    0.0000 C   0  0
   -0.7354  -15.8539    0.0000 C   0  0
   -2.1618  -15.8543    0.0000 O   0  0
   -2.1632  -17.5059    0.0000 O   0  0
   -2.8774  -17.0929    0.0000 C   0  0
    0.6929  -15.8478    0.0000 C   0  0
    1.4089  -16.2576    0.0000 C   0  0
    2.1218  -15.8424    0.0000 C   0  0
    2.8378  -16.2522    0.0000 N   0  0
    2.1187  -15.0174    0.0000 O   0  0
    3.5508  -15.8370    0.0000 C   0  0
    4.2627  -16.2486    0.0000 C   0  0
    4.9752  -15.8341    0.0000 C   0  0
    4.9725  -15.0082    0.0000 C   0  0
    4.2515  -14.5986    0.0000 C   0  0
    3.5420  -15.0155    0.0000 C   0  0
    5.6849  -14.5921    0.0000 C   0  0
    6.4014  -15.0009    0.0000 N   0  0
    5.6807  -13.7671    0.0000 O   0  0
    7.1138  -14.5848    0.0000 O   0  0
   -2.8767  -16.2679    0.0000 C   0  0
   -3.5922  -17.5048    0.0000 C   0  0
   -4.3063  -17.0917    0.0000 C   0  0
   -5.0211  -17.5037    0.0000 C   0  0
  1  2  2  0
 12 14  2  0
  1  7  1  0
 13 15  1  0
  7 25  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
  2  8  1  0
 17 18  2  0
 18 19  1  0
  8  9  1  0
 19 20  2  0
 20 15  1  0
  4  5  1  0
 18 21  1  0
  5 10  1  0
 21 22  1  0
  2  3  1  0
 21 23  2  0
 10 11  1  0
 22 24  1  0
  5  6  2  0
 11 12  1  0
  9 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDR01156>
5.79588001734407

$$$$

          11280715292D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   -0.3500    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3625    0.3250    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2083    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    1.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3625   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9 16  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12  4  1  0     0  0
 13  9  1  0     0  0
 14  1  1  0     0  0
 15  5  2  0     0  0
 16 19  1  0     0  0
 17 10  2  0     0  0
 18 14  1  0     0  0
 19 21  1  0     0  0
 20 22  1  0     0  0
 21 20  1  0     0  0
 22 18  1  0     0  0
 23 15  1  0     0  0
 24 17  1  0     0  0
 10  5  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.09151498112135

><pIC50 value against TTDR01156>
6.05060999335509

$$$$

  Mrv0541 04051115152D          

 22 22  0  0  0  0            999 V2000
   -1.2827   -4.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -3.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -0.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2827   -3.8222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    2.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    1.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607   -0.1097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8607   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463   -2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -3.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
 18  2  2  0  0  0  0
 12  3  2  0  0  0  0
 18  4  1  0  0  0  0
  9  5  1  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  6  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END

><pIC50 value against TTDS00095>
9.82390874094432

><pIC50 value against TTDR01156>
9.39794000867204

$$$$

  CDK    9/16/09,10:7

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.5083  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228  -14.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939  -14.0333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083  -15.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517  -14.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807  -14.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096  -14.0333    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    6.5096  -13.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241  -14.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228  -13.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373  -12.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517  -13.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345  -14.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3485  -14.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489  -15.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294  -15.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816  -15.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0616  -14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598  -13.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733  -12.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889  -13.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867  -14.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727  -14.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373  -11.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985  -11.4848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435  -10.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185  -10.7002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2637  -11.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
  2  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  1  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  2  0  0  0  0 
  2 13  1  1  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 18 22  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDR01156>
6.27572413039921

$$$$

  CDK    9/16/09,9:57

 16 17  0  0  0  0  0  0  0  0999 V2000
   17.4892   -6.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4880   -7.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2027   -7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9188   -7.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9159   -6.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2009   -6.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2025   -8.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7735   -7.7911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0595   -7.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3449   -7.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0602   -6.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6317   -7.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9176   -7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9165   -8.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6355   -9.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3467   -8.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  3  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 10  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
5.58502665202918

><pIC50 value against TTDR01156>
5.15614457737684

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250   -0.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  2  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6 10  1  0     0  0
  7  9  2  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10  8  2  0     0  0
 11 15  1  0     0  0
 12  1  1  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
  3  7  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.92081875395237

><pIC50 value against TTDR01156>
5.92081875395237

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.6542   -4.8042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7583   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0458   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -4.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208   -3.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1250   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -7.6542    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  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9 13  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  3  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 11  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 23  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
  5  4  1  0     0  0
 19 24  2  0     0  0
 18 15  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.32422165832592

><pIC50 value against TTDR01156>
6.32422165832592

$$$$

          11280715342D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -0.4208    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708   -0.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2917    0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2917   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1500   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167    0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1625   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -0.7792    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  5  1  0     0  0
  5  8  2  0     0  0
  6 12  2  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  4  1  0     0  0
 16 19  2  0     0  0
 17  3  1  0     0  0
 18 17  1  0     0  0
 19 23  1  0     0  0
 20 22  2  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 18  2  0     0  0
 24  2  1  0     0  0
 25  2  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 11  6  1  0     0  0
 16 20  1  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.68767451768487

><pIC50 value against TTDR01156>
6.68767451768487

$$$$

          11280714582D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    2.8500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -3.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5917   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8125   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -3.4042    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  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16  2  1  0     0  0
 17 15  1  0     0  0
 18 14  2  0     0  0
 19 17  2  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
  2  4  1  0     0  0
 19 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.72124639904717

><pIC50 value against TTDR01156>
5.72124639904717

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    1.8239   -0.3407    0.0000 N   0  0
    4.6780   -0.3116    0.0000 C   0  0
    5.8371   -0.9846    0.0000 N   0  0
    1.1134   -3.2156    0.0000 C   0  0
    3.2655   -1.9361    0.0000 N   0  0
    2.5301    0.0748    0.0000 C   0  0
    1.8239   -2.7461    0.0000 N   0  0
    0.3905   -1.9735    0.0000 N   0  0
    5.0145   -1.0636    0.0000 C   0  0
    0.3863   -0.3614    0.0000 C   0  0
    3.2655   -2.8084    0.0000 C   0  0
    1.1010    0.0581    0.0000 C   0  0  2  0  0  0
    3.2447   -0.3282    0.0000 C   0  0  2  0  0  0
    6.0074   -0.1787    0.0000 C   0  0
    5.2971    0.2243    0.0000 C   0  0
    0.3905   -2.7960    0.0000 C   0  0  2  0  0  0
    0.3905   -1.1633    0.0000 C   0  0
    3.9551    0.0955    0.0000 C   0  0
    2.5467   -3.2156    0.0000 C   0  0  2  0  0  0
    1.1010   -4.0382    0.0000 O   0  0
   -0.3365    0.0457    0.0000 O   0  0
    2.5176    0.8974    0.0000 O   0  0
    3.9758   -3.2156    0.0000 O   0  0
    6.3939   -1.5995    0.0000 O   0  0
    1.0885    0.8807    0.0000 C   0  0  2  0  0  0
   -0.3198   -1.5496    0.0000 C   0  0
    6.7303    0.2243    0.0000 C   0  0
    5.2971    1.0677    0.0000 C   0  0
   -0.3198   -3.2156    0.0000 C   0  0
    2.5467   -4.0382    0.0000 C   0  0
    0.3656    1.2837    0.0000 C   0  0
    1.8073    1.3045    0.0000 C   0  0
    6.3856   -2.4221    0.0000 C   0  0
    3.2572   -4.4537    0.0000 C   0  0
   -1.0303   -1.9735    0.0000 C   0  0
    6.8218   -4.0382    0.0000 C   0  0
    6.1113   -4.4537    0.0000 C   0  0
    3.9676   -4.0382    0.0000 C   0  0
    4.6780   -4.4537    0.0000 C   0  0
    5.4009   -4.0382    0.0000 C   0  0
    6.7303    1.0677    0.0000 C   0  0
    6.0074    1.4831    0.0000 C   0  0
    0.3614    2.1271    0.0000 C   0  0
   -1.0303   -2.7960    0.0000 C   0  0
    7.5198   -4.4412    0.0000 C   0  0
    1.7765    0.5317    0.0000 H   0  0
    3.2911    0.4955    0.0000 H   0  0
    0.3937   -3.6210    0.0000 H   0  0
    3.2354   -3.6698    0.0000 H   0  0
    1.0785    1.7056    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 12 25  1  6
 26  8  1  0
 27 14  2  0
 28 15  2  0
 16 29  1  1
 19 30  1  6
 31 25  1  0
 25 32  1  6
 33 24  1  0
 34 30  1  0
 35 26  1  0
 36 37  1  0
 37 40  1  0
 38 34  1  0
 39 38  1  0
 40 39  1  0
 41 42  2  0
 42 28  1  0
 43 31  1  0
 44 35  1  0
 45 36  1  0
 14  3  1  0
  4  7  1  0
 29 44  1  0
 41 27  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 25 50  1  1
M  END

><pIC50 value against TTDS00095>
7.21467016498923

><pIC50 value against TTDR01156>
7.21467016498923

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    1.4542    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.0708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9375   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8792    0.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6167    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2125    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1917    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -1.2917    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  2  1  0     0  0
  8 16  1  0     0  0
  9  6  2  0     0  0
 10  8  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13  4  1  0     0  0
 14  5  1  0     0  0
 15 12  1  0     0  0
 16 20  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 25  1  0     0  0
 25 13  2  0     0  0
 26 18  2  0     0  0
 27 17  1  0     0  0
 28 26  1  0     0  0
  2  5  1  0     0  0
 14 24  2  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.45593195564972

><pIC50 value against TTDR01156>
8.45593195564972

$$$$

          11280715302D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -3.9333   -3.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -0.8667    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.1333   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -0.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6375    1.2083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6833    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3542   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5000   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3375    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3458   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7875   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  8  2  0     0  0
  6  7  1  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9 17  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14  6  2  0     0  0
 15 26  1  0     0  0
 16  6  1  0     0  0
 17 22  2  0     0  0
 18 10  1  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 16  1  0     0  0
 26 20  1  0     0  0
 27 19  1  0     0  0
 28  5  1  0     0  0
 29  8  1  0     0  0
 30 31  1  0     0  0
 31 29  2  0     0  0
  2  5  1  0     0  0
 28 30  2  0     0  0
 27 15  1  0     0  0
 21 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01156>
8

$$$$

          11280715492D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
   11.0772  -18.1409    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3701  -17.7209    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6486  -18.1210    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9431  -17.6947    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2215  -18.0948    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5122  -17.6709    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7988  -17.7407    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0612  -18.9671    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7906  -18.0710    0.0000 S   0  0  0  0  0  0           0  0  0
    6.7784  -18.8950    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4838  -19.3212    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4694  -20.1413    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7479  -20.5414    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0406  -20.1214    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0568  -19.2952    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7706  -19.3916    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7358  -21.3664    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  1  7  2  0     0  0
  1  8  1  0     0  0
 10 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
 10 15  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 16  1  0     0  0
 13 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDR01156>
5.79588001734407

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0375    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1708   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.5833   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -0.5292    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  3  1  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9 13  1  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14 17  1  0     0  0
 15 12  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
  6  5  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDR01156>
7

$$$$

          11280715252D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    3.6000   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8167   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2500   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9917   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3667   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0542    0.1833    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.9417   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7250   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500   -1.7792    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 18  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  6  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 20  1  0     0  0
 19  4  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
  7  8  2  0     0  0
 17 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.82390874094432

><pIC50 value against TTDR01156>
5.82390874094432

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    4.5792   -0.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2750   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1375    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8458   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5583   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917    0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1500   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7083   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9833   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6875   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 18  1  0     0  0
  6 13  2  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  5  2  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12 10  2  0     0  0
 13 11  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18 23  1  0     0  0
 19  7  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 16  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 22  1  0     0  0
 26 17  1  0     0  0
 27 20  1  0     0  0
 28 21  2  0     0  0
 29 26  2  0     0  0
 30 28  1  0     0  0
 19 29  1  0     0  0
  6 12  1  0     0  0
 30 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDR01156>
5

$$$$

  CDK    9/16/09,9:45

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.1971  -30.6619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9912  -30.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0172  -29.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398  -29.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7311  -29.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7306  -29.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4421  -29.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1584  -29.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1601  -28.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4394  -27.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7305  -28.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8766  -27.9577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5929  -28.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3094  -27.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5928  -29.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0256  -28.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7420  -27.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4584  -28.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1702  -27.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8866  -28.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6030  -27.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3192  -28.3744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6031  -27.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0357  -27.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106  -28.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2126  -28.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882  -27.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910  -27.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210  -27.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8537  -28.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505  -28.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225  -27.7521    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 14 16  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 25  1  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  7  2  0  0  0  0 
 28 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 13 15  2  0  0  0  0 
 29 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.28066871301627

><pIC50 value against TTDR01156>
7.24108810760203

$$$$

          11280715252D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    3.7500    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667    0.3333    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4750   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -0.7625    0.0000 S   0  0  0  0  0  0           0  0  0
   10.8667    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5792    1.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -0.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6500   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1875    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8375   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0417    1.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  6  2  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 24  1  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15  9  2  0     0  0
 16 12  2  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 18  1  0     0  0
 22 19  1  0     0  0
 23  9  1  0     0  0
 24 27  1  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 26  1  0     0  0
  8  3  2  0     0  0
 19 20  1  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDR01156>
7.52287874528034

$$$$

          11280715462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 12  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
 16  4  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 20  2  0     0  0
  5 11  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.26760624017703

><pIC50 value against TTDR01156>
7.26760624017703

$$$$

          11280715482D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   12.7542   -4.3167    0.0000 N   0  0  3  0  0  0           0  0  0
   12.2667   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5167   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5250   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0542   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9917   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8125   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5750   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8125   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2250   -5.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9875   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8167   -7.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2292   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9 13  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  3  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 11  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 23  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
 23 21  2  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 26 19  1  0     0  0
  5  4  1  0     0  0
 19 24  2  0     0  0
 18 15  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.73048705578208

><pIC50 value against TTDR01156>
6.73048705578208

$$$$

  CDK    9/16/09,9:57

 36 39  0  0  0  0  0  0  0  0999 V2000
   -1.3927   -5.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -4.5362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -4.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -5.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -5.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -5.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041   -4.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8257   -4.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1609   -5.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685   -6.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -5.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -8.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -8.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -8.9297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -9.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -9.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983  -10.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807  -10.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2320  -10.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -9.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -7.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531  -10.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -5.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444   -5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -5.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -5.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -5.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -5.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -5.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6781   -6.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -6.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -7.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -7.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -6.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9627  -11.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  5  1  1  0  0  0  0 
 13 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
  4  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
  6  7  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
 14 16  1  0  0  0  0 
 29 30  1  0  0  0  0 
 15 12  1  0  0  0  0 
 23 31  1  6  0  0  0 
  2  3  1  0  0  0  0 
 29 32  2  0  0  0  0 
  7  8  1  0  0  0  0 
 31 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
  3  4  2  0  0  0  0 
 33 35  2  0  0  0  0 
 34 12  1  0  0  0  0 
 16 17  1  0  0  0  0 
 22 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.56863623584101

><pIC50 value against TTDR01156>
6.95860731484177

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.4958   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    1.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4875    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7667   -0.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2250    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000    1.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -0.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4 12  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  1  2  0     0  0
 12 17  1  0     0  0
 13 14  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  6  2  0     0  0
 17 19  1  0     0  0
 18  7  2  0     0  0
 19 15  1  0     0  0
 20 21  2  0     0  0
 21 18  1  0     0  0
  6  8  1  0     0  0
 20 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.18045606445813

><pIC50 value against TTDR01156>
6.18045606445813

$$$$

          11280715482D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    2.3917   -4.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3917   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -6.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9667   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5375   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -6.0292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2500   -4.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -6.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8167   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -5.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4583   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  9 14  1  0     0  0
 10  2  1  0     0  0
 11  7  2  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15 12  1  0     0  0
 16 13  1  0     0  0
 17 15  2  0     0  0
 18 15  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
  4  3  2  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.38721614328026

><pIC50 value against TTDR01156>
7.38721614328026

$$$$

          11280715322D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
    8.4250   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2042   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5292    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8542    0.7833    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2500   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -1.0125    0.0000 C   0  0  1  0  0  0           0  0  0
   10.4125   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3917   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250   -2.8167    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2167   -0.0250    0.0000 C   0  0  2  0  0  0           0  0  0
   12.6375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8167    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -1.8250    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7875   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4667   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8667   -0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5875   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6292    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -0.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6500   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1167   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0792    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4375    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7000   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2875   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7042    3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21 33  1  0     0  0
 22  9  2  0     0  0
 23 12  2  0     0  0
 24 21  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 21  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 13 31  1  1     0  0
 18 32  1  6     0  0
 33 37  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 25  1  0     0  0
 37 40  1  0     0  0
 38 32  1  0     0  0
 39 27  1  0     0  0
 40 38  1  0     0  0
 41 42  1  0     0  0
 42 30  2  0     0  0
 43 39  1  0     0  0
 44 34  1  0     0  0
 43 31  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 41 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01156>
7.82390874094432

$$$$

  CDK    9/16/09,10:4

 28 30  0  0  0  0  0  0  0  0999 V2000
    5.5431  -14.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443  -15.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294  -15.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130  -15.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159  -14.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312  -13.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8337  -13.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029  -13.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869  -14.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9740  -13.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838  -15.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596  -14.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472  -13.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498  -13.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709  -12.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803  -13.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625  -12.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791  -13.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5915  -12.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080  -13.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873  -11.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204  -12.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369  -13.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389  -13.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546  -14.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680  -13.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1611  -13.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448  -12.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 10  1  0  0  0  0 
  5  8  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
  9 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 10 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.65757731917779

><pIC50 value against TTDR01156>
7.82390874094432

$$$$

          08180812482D 1   1.00000     0.00000     0

 17 16  0     0  0            999 V2000
    4.2183  -16.6571    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9255  -16.2323    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6470  -16.6324    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542  -16.2076    0.0000 S   0  0  0  0  0  0           0  0  0
    7.0757  -16.6077    0.0000 S   0  0  3  0  0  0           0  0  0
    7.7869  -17.0238    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4841  -15.8909    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6682  -17.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4967  -16.2569    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7861  -16.6808    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4838  -15.4321    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1910  -15.0113    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1801  -14.1899    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7513  -14.2072    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7606  -15.0348    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8890  -13.7679    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0322  -13.8028    0.0000 C   0  0  0  0  0  0           0  0  0
  1  9  1  0     0  0
  1  2  1  0     0  0
  9 10  2  0     0  0
  2  3  1  0     0  0
  9 11  1  0     0  0
 11 12  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  5  7  2  0     0  0
 11 15  1  0     0  0
 12 13  1  0     0  0
 14 15  1  0     0  0
  5  8  2  0     0  0
 13 16  1  0     0  0
 14 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.01772876696043

><pIC50 value against TTDR01156>
5.01772876696043

$$$$

  CDK    6/4/10,11:41

 29 32  0  0  0  0  0  0  0  0999 V2000
   -0.5639   -3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651   -3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479   -2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662   -3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -4.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623   -5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -5.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -4.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -1.8539    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -1.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -1.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250   -2.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -0.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9969   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7071    0.6206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -0.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8508    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651    0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869    1.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 14  2  0  0  0  0 
 12 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3  4  2  0  0  0  0 
  8  9  1  0  0  0  0 
 12 19  1  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 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
  4 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 17 20  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  5  6  2  0  0  0  0 
 26 27  2  0  0  0  0 
 11 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  5  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.60205999132796

><pIC50 value against TTDR01156>
8.04575749056067

$$$$

  SciTegic01161211213D

 21 21  0  0  0  0            999 V2000
    2.5783   -6.8661    0.0000 C   0  0
   -3.1402   -6.8862    0.0000 C   0  0
   -2.4238   -6.4728    0.0000 C   0  0
   -2.4266   -5.6423    0.0000 C   0  0
   -3.1420   -5.2331    0.0000 C   0  0
   -1.7078   -6.8826    0.0000 C   0  0
   -0.9948   -6.4674    0.0000 N   0  0
   -1.7046   -7.7076    0.0000 O   0  0
   -0.2788   -6.8772    0.0000 C   0  0
    0.4341   -6.4620    0.0000 C   0  0
    1.1501   -6.8718    0.0000 C   0  0
    1.8630   -6.4567    0.0000 C   0  0
   -3.8550   -6.4733    0.0000 C   0  0
   -3.8510   -5.6478    0.0000 C   0  0
    2.5814   -7.6911    0.0000 C   0  0
    3.2974   -8.1010    0.0000 N   0  0
    1.8684   -8.1063    0.0000 O   0  0
    3.3004   -8.9260    0.0000 O   0  0
   -4.5656   -5.2356    0.0000 N   0  0
   -4.5660   -4.4106    0.0000 C   0  0
   -5.2800   -5.6484    0.0000 C   0  0
 10 11  1  0
  2  3  2  0
 11 12  1  0
 12  1  1  0
  6  3  1  0
 13  2  1  0
  6  7  1  0
 13 14  2  0
  3  4  1  0
  1 15  1  0
  6  8  2  0
 15 16  1  0
 15 17  2  0
  7  9  1  0
 16 18  1  0
  4  5  2  0
 14 19  1  0
  9 10  1  0
 19 20  1  0
  5 14  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00095>
6.81815641205523

><pIC50 value against TTDR01156>
6.81815641205523

$$$$

  SciTegic01161211242D

 30 32  0  0  0  0            999 V2000
   11.6643  -24.7946    0.0000 C   0  0
   11.6624  -25.6184    0.0000 C   0  0
   12.3749  -26.0319    0.0000 C   0  0
   13.0937  -25.6181    0.0000 C   0  0
   13.0882  -24.7869    0.0000 C   0  0
   12.3763  -24.3815    0.0000 C   0  0
   10.9485  -24.3821    0.0000 O   0  0
   10.9465  -26.0309    0.0000 O   0  0
   13.8041  -24.3744    0.0000 C   0  0
   14.5182  -24.7859    0.0000 C   0  0
   15.2307  -24.3729    0.0000 C   0  0
   15.2307  -23.5473    0.0000 O   0  0
   16.6618  -24.3691    0.0000 C   0  0
   17.3748  -24.7855    0.0000 C   0  0
   18.0866  -24.3687    0.0000 C   0  0
   18.0867  -23.5423    0.0000 C   0  0
   17.3651  -23.1342    0.0000 C   0  0
   16.6568  -23.5491    0.0000 C   0  0
   18.8026  -23.1298    0.0000 C   0  0
   18.8026  -22.3048    0.0000 O   0  0
   10.9485  -23.5572    0.0000 C   0  0
   10.2324  -25.6178    0.0000 C   0  0
    9.5176  -26.0297    0.0000 C   0  0
    8.7668  -25.6885    0.0000 C   0  0
    8.2135  -26.3017    0.0000 C   0  0
    8.6271  -27.0169    0.0000 C   0  0
    9.4346  -26.8432    0.0000 S   0  0
   15.9474  -24.7816    0.0000 N   0  0
   19.5157  -23.5447    0.0000 N   0  0
   20.2313  -23.1342    0.0000 O   0  0
  2  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
  8 22  1  0
  1  2  2  0
 22 23  1  0
 24 25  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
 23 24  2  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
  6  1  1  0
  1  7  1  0
  7 21  1  0
 19 29  1  0
 11 28  1  0
 28 13  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00095>
6.52287874528034

><pIC50 value against TTDR01156>
6.52287874528034

$$$$

          11280715202D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    1.7292   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4667   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -2.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -3.3917    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4667   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -8.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -9.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7250   -8.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -9.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1083   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    0.9208    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5333   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1208    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6125   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7750   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667  -10.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 10  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10 24  1  0     0  0
 11  7  2  0     0  0
 12  8  2  0     0  0
 13 10  2  0     0  0
 14  7  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 19  1  0     0  0
 18 20  1  0     0  0
 19 22  1  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23  8  1  0     0  0
 24 29  1  0     0  0
 25 14  1  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 23  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 28  1  0     0  0
  3  6  2  0     0  0
 21 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.50863830616573

><pIC50 value against TTDR01156>
8.50863830616573

$$$$

          11280715142D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    6.7000    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8625   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2875   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    1.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125    1.5083    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0208   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9958   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7250   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9875   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7 17  1  0     0  0
  8  9  1  0     0  0
  9 25  1  0     0  0
 10 16  1  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  6  2  0     0  0
 14  9  2  0     0  0
 15 18  1  0     0  0
 16 12  2  0     0  0
 17 19  2  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 11  1  0     0  0
 21  4  1  0     0  0
 22 10  1  0     0  0
 23  6  1  0     0  0
 24  5  2  0     0  0
 25 30  1  0     0  0
 26 11  2  0     0  0
 27 21  1  0     0  0
 28 22  1  0     0  0
 29 23  1  0     0  0
 30 32  1  0     0  0
 31 29  1  0     0  0
 32 31  1  0     0  0
 33 24  1  0     0  0
 34 33  2  0     0  0
 26 34  1  0     0  0
 15  7  2  0     0  0
 10  4  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01156>
5.52287874528034

$$$$

          11280715242D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    5.6667   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -1.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4708    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -0.5750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7583   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1750    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  2  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  8  2  0     0  0
  7  9  1  0     0  0
  8 10  1  0     0  0
  9 10  2  0     0  0
 10 15  1  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
  2  6  1  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.23657200643706

><pIC50 value against TTDR01156>
7.23657200643706

$$$$

          11280715002D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -0.5250    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1875    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875    2.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875    0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9000    1.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9042    1.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167    1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9875    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8958    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 14  1  0     0  0
  8  5  2  0     0  0
  9  7  2  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  3  2  0     0  0
 14 17  1  0     0  0
 15  6  2  0     0  0
 16 10  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20 13  1  0     0  0
 21 20  2  0     0  0
  4  6  1  0     0  0
 21 15  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.40011692792631

><pIC50 value against TTDR01156>
7.40011692792631

$$$$

  CDK    9/16/09,9:49

 25 26  0  0  0  0  0  0  0  0999 V2000
   -2.8090  -17.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236  -17.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384  -17.7127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387  -16.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3235  -16.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312  -17.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427  -16.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669  -16.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2806  -17.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8641  -18.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0412  -18.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352  -16.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104  -16.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932  -16.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181  -16.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217  -16.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466  -16.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502  -16.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564  -15.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750  -16.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786  -16.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035  -16.7012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574  -15.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248  -17.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745  -18.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 10 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.68402965454308

><pIC50 value against TTDR01156>
7.24641694110709

$$$$

  CDK    9/16/09,10:8

 40 44  0  0  0  0  0  0  0  0999 V2000
   -3.3780    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794    1.9215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360    1.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814    0.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282    1.0916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -0.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -0.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5845   -2.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6695   -2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225   -2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -3.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -4.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -3.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -4.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -4.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5242    1.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225    2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6768    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 19  2  0  0  0  0 
  8  9  1  0  0  0  0 
 11 20  1  0  0  0  0 
  9  5  2  0  0  0  0 
 20 21  2  0  0  0  0 
  4 36  1  0  0  0  0 
 20 22  1  0  0  0  0 
  7 10  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
  1  2  2  0  0  0  0 
 10 11  1  6  0  0  0 
 24 25  1  0  0  0  0 
 25 27  1  0  0  0  0 
 26 23  1  0  0  0  0 
  3  5  1  0  0  0  0 
 10 12  1  0  0  0  0 
 26 27  2  0  0  0  0 
  5  6  1  0  0  0  0 
 27 28  1  0  0  0  0 
 12 13  1  0  0  0  0 
 28 29  2  0  0  0  0 
 35  1  1  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 35 36  1  0  0  0  0 
 16 17  1  0  0  0  0 
 36 37  2  0  0  0  0 
  6  7  1  0  0  0  0 
 37 38  1  0  0  0  0 
 17 18  1  0  0  0  0 
 38 39  2  0  0  0  0 
  7  8  2  0  0  0  0 
 39 40  1  0  0  0  0 
 40 35  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDR01156>
6.79588001734407

$$$$

          11280715152D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    4.4542   -3.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -3.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9375   -2.1875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7375   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5250   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6167   -7.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4542    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0292    0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -5.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4000   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7417   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  3  9  1  6     0  0
 10 26  1  0     0  0
  4 11  1  1     0  0
 12  6  2  0     0  0
 13 17  1  0     0  0
 14 10  2  0     0  0
 15  6  1  0     0  0
 16 10  1  0     0  0
 17 20  2  0     0  0
 18  9  1  0     0  0
 19 21  2  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 18  2  0     0  0
 23 16  1  0     0  0
  7 24  1  6     0  0
 25 11  1  0     0  0
 26 29  1  0     0  0
 27 35  1  0     0  0
 28 15  1  0     0  0
 29 33  1  0     0  0
 30 28  1  0     0  0
 31 25  1  0     0  0
 32 25  1  0     0  0
 33 30  1  0     0  0
 34 24  1  0     0  0
 35 36  1  0     0  0
 36 34  1  0     0  0
  7  4  1  0     0  0
 17 19  1  0     0  0
 27 13  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.42021640338319

><pIC50 value against TTDR01156>
7.42021640338319

$$$$

          11280715302D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -1.0833   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1875    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3792   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -0.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7417    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.8917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7708    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2625   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4000   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -1.4917    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  9  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 13  2  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 11  1  0     0  0
 16 11  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
  4 10  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.09691001300806

><pIC50 value against TTDR01156>
5.09691001300806

$$$$

  SciTegic01161211223D

 24 25  0  0  0  0            999 V2000
    6.2698   -4.4065    0.0000 C   0  0
    6.0067   -5.1907    0.0000 C   0  0
    6.6686   -5.6834    0.0000 N   0  0
    7.3426   -5.2040    0.0000 C   0  0
    7.0926   -4.4182    0.0000 C   0  0
    5.8656   -3.6871    0.0000 C   0  0
    5.0407   -3.6764    0.0000 C   0  0
    4.6375   -2.9566    0.0000 C   0  0
    5.0583   -2.2477    0.0000 O   0  0
    3.8116   -2.9460    0.0000 C   0  0
    8.0765   -5.5795    0.0000 C   0  0
    8.7691   -5.1314    0.0000 C   0  0
    9.5036   -5.5071    0.0000 C   0  0
    9.5487   -6.3316    0.0000 O   0  0
   10.1996   -5.0595    0.0000 N   0  0
   10.9330   -5.4373    0.0000 O   0  0
    6.6599   -6.5083    0.0000 C   0  0
    3.4109   -2.2262    0.0000 C   0  0
    2.5857   -2.2153    0.0000 C   0  0
    2.1627   -2.9257    0.0000 C   0  0
    2.5709   -3.6488    0.0000 C   0  0
    3.3947   -3.6562    0.0000 C   0  0
    2.1828   -1.4953    0.0000 O   0  0
    2.6048   -0.7864    0.0000 C   0  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 19 23  1  0
  1  2  2  0
 23 24  1  0
M  END

><pIC50 value against TTDS00095>
6.22184874961636

><pIC50 value against TTDR01156>
6.22184874961636

$$$$

          11280715252D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.3292   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -2.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8125   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292   -0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9667   -1.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0625   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9875   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -2.0500    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 10  1  0     0  0
  6  4  2  0     0  0
  7  5  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 21  1  0     0  0
 11  7  1  0     0  0
 12 18  1  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 12  1  0     0  0
 20  6  1  0     0  0
 21 25  1  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 28  2  0     0  0
  3  6  1  0     0  0
 17 12  2  0     0  0
 29 30  1  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60205999132796

><pIC50 value against TTDR01156>
6.60205999132796

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
   -1.7250   -1.2667    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4375   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0125   -1.6792    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.9458   -0.4667    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.1583   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0208   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375    0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167   -2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4167   -1.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0208   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3208    0.9083    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2750   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5250    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  4  9  1  6     0  0
 10  3  2  0     0  0
 11 20  1  0     0  0
  5 12  1  1     0  0
 13  7  2  0     0  0
 14 11  2  0     0  0
 15  7  1  0     0  0
 16 11  1  0     0  0
 17  9  1  0     0  0
 18 16  1  0     0  0
 19 12  1  0     0  0
 20 24  1  0     0  0
 21 15  1  0     0  0
 22 17  2  0     0  0
 23 17  1  0     0  0
 24 28  1  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29 23  2  0     0  0
 30 22  1  0     0  0
 31 29  1  0     0  0
  6  5  1  0     0  0
 30 31  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.00436480540245

><pIC50 value against TTDR01156>
7.00436480540245

$$$$

  SciTegic01161211233D

 23 24  0  0  0  0            999 V2000
    7.5198   -4.5357    0.0000 C   0  0
    7.2567   -5.3199    0.0000 C   0  0
    7.9186   -5.8125    0.0000 N   0  0
    8.5926   -5.3331    0.0000 C   0  0
    8.3426   -4.5474    0.0000 C   0  0
    7.1156   -3.8163    0.0000 C   0  0
    6.2907   -3.8056    0.0000 C   0  0
    5.8875   -3.0858    0.0000 C   0  0
    6.3083   -2.3768    0.0000 O   0  0
    5.0616   -3.0752    0.0000 C   0  0
    9.3265   -5.7087    0.0000 C   0  0
   10.0191   -5.2605    0.0000 C   0  0
   10.7536   -5.6363    0.0000 C   0  0
   10.7987   -6.4608    0.0000 O   0  0
   11.4496   -5.1887    0.0000 N   0  0
   12.1830   -5.5664    0.0000 O   0  0
    7.9099   -6.6375    0.0000 C   0  0
    4.6609   -2.3554    0.0000 C   0  0
    3.8357   -2.3444    0.0000 C   0  0
    3.4127   -3.0549    0.0000 C   0  0
    3.8209   -3.7779    0.0000 C   0  0
    4.6447   -3.7854    0.0000 C   0  0
    5.0836   -1.6469    0.0000 Br  0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 18 23  1  0
M  END

><pIC50 value against TTDS00095>
6.74472749489669

><pIC50 value against TTDR01156>
6.74472749489669

$$$$

          11280715202D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
   -2.0833    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8000    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0833   -0.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5125    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    1.1083    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3708    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11 10  1  0     0  0
 12  8  2  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 12 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.20760831050175

><pIC50 value against TTDR01156>
5.20760831050175

$$$$

          11280715002D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
   -2.0208    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9208   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1167    0.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8375    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8  5  1  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  1  0     0  0
 13 15  1  0     0  0
 14 10  1  0     0  0
 15 18  1  0     0  0
 16 14  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
  8  6  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.28066871301627

><pIC50 value against TTDR01156>
6.28066871301627

$$$$

          08180812482D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   12.9940  -20.1304    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7085  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4230  -20.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1375  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8520  -20.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5665  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2809  -20.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9954  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7100  -20.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9954  -18.8929    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2796  -19.7179    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2828  -18.8918    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5692  -18.4794    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8537  -18.8919    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8564  -19.7212    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5706  -20.1300    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1401  -18.4804    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1405  -17.6543    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4262  -17.2429    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7113  -17.6564    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7151  -18.4857    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4298  -18.8934    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8007  -20.9501    0.0000 N   0  0  0  0  0  0           0  0  0
   19.6077  -21.1216    0.0000 N   0  0  0  0  0  0           0  0  0
   20.0202  -20.4071    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4681  -19.7941    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 13 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  8 10  2  0     0  0
 19 20  2  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
  1 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 14 17  1  0     0  0
  9 23  1  0     0  0
  5  6  1  0     0  0
 11 12  2  0     0  0
  1  2  1  0     0  0
 12 13  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26  9  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDR01156>
5.69897000433602

$$$$

          03140815512D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    8.4915   -1.8242    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4902   -2.6518    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2032   -3.0647    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9225   -2.6513    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9194   -1.8202    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2012   -1.4113    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6374   -3.0631    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3516   -2.6499    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0663   -3.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7805   -2.6486    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0671   -3.8868    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4954   -3.0605    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2094   -2.6473    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9213   -3.0616    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6349   -2.6491    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6347   -1.8232    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9147   -1.4115    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2041   -1.8264    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3482   -1.4091    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3464   -0.5841    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0636   -1.8200    0.0000 N   0  0  0  0  0  0           0  0  0
   17.0655   -2.6450    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3493   -3.0560    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3507   -3.8802    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0667   -4.2920    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7826   -3.8734    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7777   -3.0506    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4896   -2.6338    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6381   -4.2988    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8838   -3.9646    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3329   -4.5786    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7467   -5.2924    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5533   -5.1194    0.0000 S   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 19 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  2  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 29 30  2  0     0  0
 13 14  2  0     0  0
  4  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 30 31  1  0     0  0
 31 32  2  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 24 29  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.69897000433602

><pIC50 value against TTDR01156>
8.22184874961636

$$$$

          11280715482D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
   -1.3000   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3000   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7208   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -5.5000    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4125   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7 13  1  0     0  0
  8  3  1  0     0  0
  9  7  2  0     0  0
 10  2  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13 15  1  0     0  0
 14 10  1  0     0  0
 15 17  1  0     0  0
 16 14  1  0     0  0
 17 16  1  0     0  0
  4  6  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.62160209905186

><pIC50 value against TTDR01156>
6.62160209905186

$$$$

  SciTegic01161211233D

 23 24  0  0  0  0            999 V2000
    7.4865   -3.2732    0.0000 C   0  0
    7.2234   -4.0574    0.0000 C   0  0
    7.8853   -4.5500    0.0000 N   0  0
    8.5592   -4.0706    0.0000 C   0  0
    8.3093   -3.2849    0.0000 C   0  0
    7.0823   -2.5538    0.0000 C   0  0
    6.2574   -2.5431    0.0000 C   0  0
    5.8542   -1.8233    0.0000 C   0  0
    6.2749   -1.1143    0.0000 O   0  0
    5.0283   -1.8127    0.0000 C   0  0
    9.2932   -4.4462    0.0000 C   0  0
    9.9858   -3.9980    0.0000 C   0  0
   10.7203   -4.3738    0.0000 C   0  0
   10.7654   -5.1983    0.0000 O   0  0
   11.4162   -3.9262    0.0000 N   0  0
   12.1497   -4.3039    0.0000 O   0  0
    7.8766   -5.3750    0.0000 C   0  0
    4.6275   -1.0929    0.0000 C   0  0
    3.8024   -1.0819    0.0000 C   0  0
    3.3794   -1.7924    0.0000 C   0  0
    3.7875   -2.5154    0.0000 C   0  0
    4.6114   -2.5229    0.0000 C   0  0
    5.0503   -0.3844    0.0000 F   0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 18 23  1  0
M  END

><pIC50 value against TTDS00095>
5.46852108295775

><pIC50 value against TTDR01156>
5.46852108295775

$$$$

          11280715152D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
   -2.9458   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2333   -1.5542    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.6583   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3625   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3708   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.5875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6583   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5125   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8000   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2375   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  2  6  1  6     0  0
  7 18  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17 15  1  0     0  0
 18 22  1  0     0  0
 19 14  1  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 23  1  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
  8  9  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.18045606445813

><pIC50 value against TTDR01156>
6.18045606445813

$$$$

          08180812472D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    0.5298   -2.1562    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3536   -2.1574    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7668   -1.4451    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3531   -0.7312    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5262   -0.7340    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1208   -1.4469    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5923   -1.4453    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0809   -2.1146    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8664   -1.8610    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8666   -1.0353    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0812   -0.7773    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5790   -2.2710    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5781   -3.0965    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2949   -1.8610    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0100   -2.2724    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7260   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4411   -2.2739    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1571   -1.8640    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8680   -2.2754    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5840   -1.8655    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8672   -3.1010    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2932   -3.5121    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2924   -4.3377    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0092   -3.0980    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5023   -4.6011    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8293   -4.1270    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1695   -4.6164    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2566   -5.3911    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4323   -5.3968    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0248   -6.1129    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4447   -6.8237    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2720   -6.8141    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6717   -6.0974    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6914   -7.5245    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2894   -8.2450    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8203   -3.3015    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2991   -2.2769    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 19 21  2  0     0  0
  9 10  2  0     0  0
 13 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
 11  7  2  0     0  0
 22 24  2  0     0  0
  5  6  2  0     0  0
 23 25  1  0     0  0
 25 26  2  0     0  0
  9 12  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 27 29  1  0     0  0
 28 25  1  0     0  0
 12 13  1  6     0  0
  1  2  2  0     0  0
 28 29  2  0     0  0
 12 14  1  0     0  0
 29 30  1  0     0  0
  3  7  1  0     0  0
 30 31  2  0     0  0
 14 15  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
 15 16  1  0     0  0
 32 34  1  0     0  0
  3  4  2  0     0  0
 34 35  1  0     0  0
 16 17  1  0     0  0
 26 36  1  0     0  0
 20 37  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.58502665202918

><pIC50 value against TTDR01156>
7.22914798835786

$$$$

          11280715212D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    8.6375    1.4208    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9250    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3542    1.8333    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2167    2.1458    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0542    0.6958    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9167   -5.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9250    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 12  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11 13  1  0     0  0
 12 14  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15 17  1  0     0  0
 16  2  1  0     0  0
 17 21  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
 11  8  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.46852108295775

><pIC50 value against TTDR01156>
5.46852108295775

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    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  7  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 20  1  0     0  0
  8  3  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 25  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16 17  1  0     0  0
 17 11  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
 22 19  2  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25 16  1  0     0  0
 26 29  2  0     0  0
 27 16  2  0     0  0
 28 19  1  0     0  0
 29 27  1  0     0  0
 23 21  2  0     0  0
 22 15  1  0     0  0
 12 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDR01156>
5.55284196865778

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    5.1000   -0.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3875   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9500    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8042    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    0.2708    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  2  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  4  2  0     0  0
 11 10  1  0     0  0
 12  9  2  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15  1  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 16  2  0     0  0
 21 19  2  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
  5 12  1  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.2839966563652

><pIC50 value against TTDR01156>
6.2839966563652

$$$$

  SciTegic02021212262D

 26 27  0  0  0  0            999 V2000
    3.6283    1.2552    0.0000 C   0  0
    2.9138    0.8427    0.0000 C   0  0
    2.1993    1.2552    0.0000 C   0  0
    3.6283    2.0802    0.0000 O   0  0
    4.3428    0.8427    0.0000 N   0  0
    4.9261    1.4261    0.0000 O   0  0
   -1.2136    0.4302    0.0000 C   0  0
   -0.7287    1.0977    0.0000 N   0  0
    0.0559    0.8427    0.0000 C   0  0
    0.0559    0.0177    0.0000 C   0  0
   -0.7287   -0.2372    0.0000 N   0  0
    0.7704    1.2552    0.0000 C   0  0
    1.4849    0.8427    0.0000 C   0  0
    1.4849    0.0177    0.0000 C   0  0
    0.7704   -0.3948    0.0000 C   0  0
   -2.0386    0.4302    0.0000 C   0  0
   -2.4511    1.1447    0.0000 C   0  0
   -3.2761    1.1447    0.0000 C   0  0
   -3.6886    1.8592    0.0000 C   0  0
   -4.5136    1.8592    0.0000 C   0  0
   -4.9261    2.5736    0.0000 C   0  0
   -0.9836   -1.0218    0.0000 C   0  0
   -1.7906   -1.1934    0.0000 C   0  0
   -2.0041   -1.9903    0.0000 N   0  0
   -2.8010   -2.2038    0.0000 C   0  0
   -1.4208   -2.5736    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  7 16  1  0
 22 23  1  0
 24 25  1  0
 24 26  1  0
 23 24  1  0
 11 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.72124639904717

><pIC50 value against TTDR01156>
7.67778070526608

$$$$

          11280715482D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    1.1125   -3.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1125   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -5.0042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3083   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -5.0042    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0250   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2542   -4.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7375   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -5.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8292   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4500   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4500   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16  9  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
  3  4  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.71444269099223

><pIC50 value against TTDR01156>
6.71444269099223

$$$$

  CDK    9/16/09,9:49

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.1077   -1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -2.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -1.8169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -0.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5931   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -0.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -0.9527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348   -0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632   -0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602    0.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -0.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7740    0.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5414   -1.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3578   -2.8321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -2.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932   -3.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974   -2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4182   -3.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2458   -3.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154   -2.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 10 25  1  0  0  0  0 
  4 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
  6  7  2  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDR01156>
6.62342304294349

$$$$

          11280715092D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.9667   -0.7417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6792   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2500   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5375   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3875    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792    1.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5375   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1000    0.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6750    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000   -2.3750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    0.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2500   -0.7375    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  1  2  0     0  0
  6 12  1  0     0  0
  7  6  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12 24  1  0     0  0
 13 16  1  0     0  0
 14 22  2  0     0  0
 15 14  1  0     0  0
 16  9  2  0     0  0
 17  8  1  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20 10  2  0     0  0
 21 19  2  0     0  0
 22 20  1  0     0  0
 23 11  1  0     0  0
 24 25  1  0     0  0
 25 15  1  0     0  0
 26 25  1  0     0  0
 13 17  2  0     0  0
 14 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.93181413825384

><pIC50 value against TTDR01156>
5.93181413825384

$$$$

  CDK    9/16/09,9:45

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.6581  -10.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1289  -12.0114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211  -11.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2331  -11.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9897  -10.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5446  -11.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5190  -10.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990  -11.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851  -10.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0907   -9.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -9.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -9.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0573  -11.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -9.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708  -10.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861  -10.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996  -10.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150  -10.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285  -10.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437  -10.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572  -10.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456  -11.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7725  -10.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624   -9.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521   -9.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242   -8.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5099   -8.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235   -8.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9482   -9.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716  -11.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0 
  3  4  2  0  0  0  0 
 13 15  1  0  0  0  0 
  4  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  2  2  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  2  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  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 11  1  0  0  0  0 
 20 22  2  0  0  0  0 
 11 12  2  0  0  0  0 
 21 23  1  0  0  0  0 
 12  7  1  0  0  0  0 
  5 24  1  0  0  0  0 
  4  7  1  0  0  0  0 
 24 25  2  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 
  1 13  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 30  1  0  0  0  0 
 30  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.47625353318844

><pIC50 value against TTDR01156>
6.77728352885242

$$$$

          11280715342D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.2000    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    0.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2000    2.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292    0.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3667    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  3  2  0     0  0
 10  3  1  0     0  0
 11 14  1  0     0  0
 12  2  1  0     0  0
 13 12  1  0     0  0
 14 18  2  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19  7  2  0     0  0
 20  6  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 19 21  1  0     0  0
 15 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.02612893788578

><pIC50 value against TTDR01156>
6.02612893788578

$$$$

          11280715202D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.2917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -0.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1167   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0292    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2875   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -7.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6750    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3875    0.3625    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  2  1  0     0  0
  6  3  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9 17  1  0     0  0
 10  7  2  0     0  0
 11  8  2  0     0  0
 12  9  2  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16  6  1  0     0  0
 17 20  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 16  2  0     0  0
 24 14  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.87614835903291

><pIC50 value against TTDR01156>
6.87614835903291

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   11.6490  -19.5933    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6477  -20.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3606  -20.8337    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0800  -20.4204    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0768  -19.5892    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3587  -19.1805    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7932  -20.8315    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7947  -21.6565    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5097  -20.4178    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2230  -20.8291    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2193  -21.6523    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9316  -22.0681    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6491  -21.6543    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6448  -20.8246    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9272  -20.4176    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9257  -19.5926    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9318  -19.1809    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2193  -19.5936    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5066  -19.1814    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2195  -20.4186    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5071  -20.8313    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5072  -21.6563    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7896  -19.5940    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0774  -19.1797    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0835  -20.8298    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7921  -20.4152    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3607  -20.4176    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3577  -19.5921    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5756  -19.3416    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0900  -20.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5804  -20.6781    0.0000 O   0  0  0  0  0  0           0  0  0
 15 10  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
  1 17  1  0     0  0
 17 18  1  0     0  0
  7  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  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  2  0     0  0
 19 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 28  1  0     0  0
 11 12  1  0     0  0
 27 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 26 23  1  0     0  0
 27 28  2  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  4  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 TTDS00095>
5.93181413825384

><pIC50 value against TTDR01156>
5.47366072261016

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
   -3.8723  -12.4375    0.0000 C   0  0
   -3.8734  -13.2648    0.0000 C   0  0
   -3.1586  -13.6777    0.0000 C   0  0
   -2.4422  -13.2644    0.0000 C   0  0
   -2.4450  -12.4338    0.0000 C   0  0
   -3.1604  -12.0247    0.0000 C   0  0
   -4.5868  -12.0251    0.0000 O   0  0
   -4.5870  -11.2001    0.0000 C   0  0
   -1.7321  -12.0186    0.0000 C   0  0
   -1.0161  -12.4284    0.0000 C   0  0
   -1.0130  -13.2534    0.0000 C   0  0
   -0.2970  -13.6632    0.0000 O   0  0
   -3.1588  -14.5027    0.0000 C   0  0
   -2.4444  -14.9154    0.0000 O   0  0
   -2.4446  -15.7404    0.0000 C   0  0
   -3.1596  -16.1484    0.0000 C   0  0
   -3.1602  -16.9726    0.0000 C   0  0
   -2.4453  -17.3861    0.0000 C   0  0
   -1.7283  -16.9693    0.0000 C   0  0
   -1.7313  -16.1465    0.0000 C   0  0
   -1.0188  -15.7305    0.0000 N   0  0
   -1.0228  -14.9055    0.0000 C   0  0
   -0.3104  -14.4896    0.0000 C   0  0  1  0  0  0
   -1.7393  -14.4965    0.0000 O   0  0
    0.4017  -14.9061    0.0000 C   0  0
    1.1186  -14.4977    0.0000 C   0  0
    1.8307  -14.9143    0.0000 C   0  0
    2.5475  -14.5059    0.0000 C   0  0
    3.2596  -14.9224    0.0000 C   0  0
    3.9764  -14.5140    0.0000 C   0  0
    4.6885  -14.9305    0.0000 N   0  0
    3.9811  -13.6890    0.0000 O   0  0
    5.4053  -14.5221    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  6
 12 23  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
7.1073489661227

><pIC50 value against TTDR01156>
6.41793663708829

$$$$

  SciTegic01161211242D

 25 26  0  0  0  0            999 V2000
   11.3319   -2.3000    0.0000 C   0  0
   11.3307   -3.1273    0.0000 C   0  0
   12.0456   -3.5402    0.0000 C   0  0
   12.7620   -3.1269    0.0000 C   0  0
   12.7591   -2.2963    0.0000 C   0  0
   12.0438   -1.8872    0.0000 C   0  0
   10.6173   -1.8876    0.0000 O   0  0
    9.9030   -2.3003    0.0000 C   0  0
   10.6159   -3.5393    0.0000 O   0  0
    9.9018   -3.1262    0.0000 C   0  0
   13.4721   -1.8811    0.0000 C   0  0
   14.1881   -2.2909    0.0000 C   0  0
   14.9010   -1.8758    0.0000 C   0  0
   15.6170   -2.2856    0.0000 N   0  0
   14.8979   -1.0508    0.0000 O   0  0
   16.3299   -1.8704    0.0000 C   0  0
   17.0419   -2.2819    0.0000 C   0  0
   17.7543   -1.8674    0.0000 C   0  0
   17.7517   -1.0416    0.0000 C   0  0
   17.0306   -0.6319    0.0000 C   0  0
   16.3212   -1.0488    0.0000 C   0  0
   18.4640   -0.6254    0.0000 C   0  0
   19.1806   -1.0343    0.0000 N   0  0
   18.4598    0.1996    0.0000 O   0  0
   19.8930   -0.6181    0.0000 O   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  2  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 16  1  0
  2  3  1  0
 19 22  1  0
  5 11  1  0
 22 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  0
M  END

><pIC50 value against TTDS00095>
5.48148606012211

><pIC50 value against TTDR01156>
5.48148606012211

$$$$

  CDK    9/16/09,9:45

 32 34  0  0  0  0  0  0  0  0999 V2000
   11.6410  -13.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1706  -15.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784  -15.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0662  -14.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097  -13.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550  -14.4868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7802  -13.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5002  -14.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2139  -13.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083  -12.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4886  -12.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7731  -12.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349  -15.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3253  -16.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890  -17.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4752  -18.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2981  -17.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6327  -17.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447  -16.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561  -14.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6391  -12.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0695  -13.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7848  -14.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4981  -13.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2134  -14.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9268  -13.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6420  -14.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3554  -13.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6439  -15.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0707  -14.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850  -18.6260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9274  -14.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  1 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 21  2  0  0  0  0 
  3  4  2  0  0  0  0 
 20 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
  7  8  2  0  0  0  0 
 25 26  1  0  0  0  0 
  8  9  1  0  0  0  0 
 26 27  1  0  0  0  0 
  9 10  2  0  0  0  0 
 27 28  1  0  0  0  0 
 10 11  1  0  0  0  0 
 27 29  2  0  0  0  0 
 11 12  2  0  0  0  0 
 28 30  1  0  0  0  0 
 12  7  1  0  0  0  0 
 17 31  1  0  0  0  0 
  4  7  1  0  0  0  0 
  9 32  1  0  0  0  0 
 32  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.75448733218585

><pIC50 value against TTDR01156>
7.11125903931711

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.2375    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6875    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2375    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5583   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2958   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6667    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3792    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2375    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  2  0     0  0
  4  6  1  0     0  0
  5  2  1  0     0  0
  6 13  2  0     0  0
  7  9  2  0     0  0
  8 17  1  0     0  0
  9  3  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  8  2  0     0  0
 13 11  1  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 22  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
  6  3  1  0     0  0
  4  7  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.50307035192679

><pIC50 value against TTDR01156>
7.50307035192679

$$$$

  SciTegic01311317052D

 31 33  0  0  1  0            999 V2000
   11.9083  -14.1000    0.0000 N   0  0
   12.6228  -13.6875    0.0000 C   0  0
   13.3373  -14.1000    0.0000 C   0  0  1  0  0  0
   12.6228  -12.8625    0.0000 O   0  0
   13.3373  -14.9250    0.0000 N   0  0
   14.0517  -13.6875    0.0000 C   0  0
   14.7662  -14.1000    0.0000 C   0  0
   15.4807  -13.6875    0.0000 C   0  0
   16.1952  -14.1000    0.0000 C   0  0
   16.9096  -13.6875    0.0000 C   0  0
   17.6241  -14.1000    0.0000 C   0  0
   17.6241  -14.9250    0.0000 O   0  0
   18.3386  -13.6875    0.0000 C   0  0
   14.0517  -15.3375    0.0000 C   0  0
   11.1939  -13.6875    0.0000 C   0  0
   11.1029  -12.8654    0.0000 S   0  0
   10.2959  -12.6939    0.0000 C   0  0
    9.8833  -13.4084    0.0000 C   0  0
   10.4355  -14.0214    0.0000 N   0  0
    9.0661  -13.4961    0.0000 C   0  0
    8.5816  -12.8270    0.0000 C   0  0
    7.7618  -12.9129    0.0000 C   0  0
    7.4256  -13.6672    0.0000 C   0  0
    7.9152  -14.3365    0.0000 C   0  0
    8.7332  -14.2473    0.0000 C   0  0
   14.0479  -16.1635    0.0000 N   0  0
   14.7582  -16.5759    0.0000 C   0  0
   15.4751  -16.1669    0.0000 C   0  0
   15.4771  -15.3409    0.0000 C   0  0
   14.7622  -14.9239    0.0000 C   0  0
   13.3319  -16.5734    0.0000 C   0  0
  7  8  1  0
  8  9  1  0
  3  5  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
  9 10  1  0
  2  3  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  3  6  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
  1  2  1  0
 24 25  2  0
 25 20  1  0
 18 20  1  0
 14 26  1  0
 11 13  1  0
  6  7  1  0
 14  5  1  0
  2  4  2  0
  1 15  1  0
 14 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 15 16  1  0
 26 31  1  0
M  END

><pIC50 value against TTDS00095>
7.25963731050576

><pIC50 value against TTDR01156>
6.76955107862173

$$$$

  SciTegic05161214222D

 32 35  0  0  0  0            999 V2000
    9.7848   -8.8469    0.0000 N   0  0
   10.4978   -8.4317    0.0000 C   0  0
   11.2139   -8.8415    0.0000 N   0  0
   11.9268   -8.4264    0.0000 C   0  0
   12.6429   -8.8362    0.0000 C   0  0
   12.6429   -9.6601    0.0000 C   0  0
   13.3581  -10.0698    0.0000 C   0  0
   14.0721   -9.6546    0.0000 C   0  0
   14.0663   -8.8252    0.0000 C   0  0
   13.3504   -8.4193    0.0000 C   0  0
   14.7886  -10.0635    0.0000 C   0  0
   14.7928  -10.8884    0.0000 O   0  0
   15.5010   -9.6473    0.0000 N   0  0
   16.2177  -10.0562    0.0000 C   0  0
   16.2192  -10.8809    0.0000 C   0  0
   16.9349  -11.2898    0.0000 C   0  0
   17.6484  -10.8735    0.0000 C   0  0
   17.6415  -10.0443    0.0000 C   0  0
   16.9251   -9.6392    0.0000 C   0  0
   16.9177   -8.8142    0.0000 N   0  0
   16.9371  -12.1123    0.0000 C   0  0
   16.2719  -12.6005    0.0000 S   0  0
   16.5305  -13.3839    0.0000 C   0  0
   17.3557  -13.3801    0.0000 C   0  0
   17.6068  -12.5943    0.0000 C   0  0
   10.4946   -7.6066    0.0000 O   0  0
    9.0698   -8.4344    0.0000 C   0  0
    8.3590   -8.8461    0.0000 C   0  0
    8.3578   -9.6716    0.0000 N   0  0
    9.0737  -10.0836    0.0000 C   0  0
    9.7908   -9.6702    0.0000 C   0  0
    7.6433  -10.0840    0.0000 C   0  0
 15 16  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
 19 14  1  0
  9 10  2  0
 19 20  1  0
 21 22  1  0
 10  5  1  0
  2  3  1  0
  8 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 16 21  1  0
  1  2  1  0
  2 26  2  0
  1 27  1  0
 11 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
  1 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  7  8  2  0
 29 32  1  0
M  END

><pIC50 value against TTDS00095>
7.09691001300806

><pIC50 value against TTDR01156>
6.09691001300806

$$$$

          11280715292D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -0.5708   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -2.2792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2833   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1583   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -2.2792    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7208   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8625   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10 20  1  0     0  0
 11 15  2  0     0  0
 12 16  2  0     0  0
 13 17  1  0     0  0
 14 18  1  0     0  0
 15 22  1  0     0  0
 16 21  1  0     0  0
 17  6  2  0     0  0
 18  7  2  0     0  0
 19 10  2  0     0  0
 20 31  1  0     0  0
 21 23  2  0     0  0
 22 24  2  0     0  0
 23  6  1  0     0  0
 24  7  1  0     0  0
 25 20  1  0     0  0
 26  3  1  0     0  0
 27 12  1  0     0  0
 28 11  1  0     0  0
 29 14  2  0     0  0
 30 13  2  0     0  0
 31 33  1  0     0  0
 32 26  1  0     0  0
 33 34  1  0     0  0
 34 32  1  0     0  0
 35 29  1  0     0  0
 36 30  1  0     0  0
 13 16  1  0     0  0
 27 36  2  0     0  0
 14 15  1  0     0  0
 28 35  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.74472749489669

><pIC50 value against TTDR01156>
6.56863623584101

$$$$

          11280714462D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    4.2417   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2417   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3375   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -4.2667    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  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14  2  1  0     0  0
 15 13  1  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
  4  2  1  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.42021640338319

><pIC50 value against TTDR01156>
5.42021640338319

$$$$

          11280715302D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    5.7375   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9167   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000    0.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1917   -0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0750    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083    2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 14  2  0     0  0
 17 14  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 12 11  2  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDR01156>
6.95860731484177

$$$$

          11280715492D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    1.5897   -5.6909    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8826   -5.2709    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1611   -5.6710    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5444   -5.2447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2660   -5.6448    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9753   -5.2209    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3113   -5.2907    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5737   -6.5171    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6969   -5.6210    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.7091   -6.4450    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0037   -6.8712    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0181   -7.6913    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7396   -8.0914    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2831   -6.9416    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4506   -7.6720    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4307   -6.8452    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1356   -6.4164    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8558   -6.8131    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8730   -7.6431    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1714   -8.0683    0.0000 C   0  0  0  0  0  0           0  0  0
  1  7  2  0     0  0
  1  8  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 15  2  0     0  0
 10 16  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 14  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  2  3  2  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
  4  5  2  0     0  0
 18 19  1  0     0  0
  5  6  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.0268721464003

><pIC50 value against TTDR01156>
5.0268721464003

$$$$

  CDK    9/16/09,9:57

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.3236   -8.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3224   -9.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0372  -10.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7537   -9.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7508   -8.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0354   -8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0301   -7.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7450   -7.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429   -6.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0266   -5.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3111   -6.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -7.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0370  -10.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6076  -10.0643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8935   -9.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787  -10.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941   -8.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4653   -9.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510  -10.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499  -10.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4691  -11.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804  -10.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 11 12  2  0  0  0  0 
 12  7  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  1  1  0  0  0  0 
  3 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 16 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.23657200643706

><pIC50 value against TTDR01156>
6.69897000433602

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9667   -2.7625    0.0000 C   0  0  3  0  0  0           0  0  0
   13.8500   -3.5792    0.0000 F   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7292   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 34  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 13 32  1  1     0  0
 18 33  1  6     0  0
 34 40  1  0     0  0
 35 26  1  0     0  0
 36 26  1  0     0  0
 37 28  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 40 42  1  0     0  0
 41 27  1  0     0  0
 42 39  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
 45 41  1  0     0  0
 46 35  1  0     0  0
 45 32  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDR01156>
9

$$$$

  CDK    9/16/09,10:8

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.6344  -11.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782  -12.5044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952  -12.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565  -11.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626  -11.3043    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829  -13.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444  -14.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9315  -14.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568  -14.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936  -14.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040  -13.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054  -11.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4909  -11.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199  -11.2796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054  -12.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235  -11.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380  -11.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524  -11.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670  -11.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207  -11.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6727  -10.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2602  -10.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532  -10.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -9.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162   -9.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107   -8.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -8.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944  -15.4733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
 14  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  6  1  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 19  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 25 27  1  0  0  0  0 
  6  7  2  0  0  0  0 
  8 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.85698519974591

><pIC50 value against TTDR01156>
6.7851561519523

$$$$

          11280715002D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -1.0250    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.6958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1208   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6875   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4000    0.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167    0.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1583    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3333   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1500   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -0.6292    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  3  1  0     0  0
  7 15  1  0     0  0
  8  4  2  0     0  0
  9  7  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20 14  2  0     0  0
 21 13  2  0     0  0
  5  6  2  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.90308998699194

><pIC50 value against TTDR01156>
7.90308998699194

$$$$

          11280715202D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    2.5042   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    2.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3292   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2667    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.5875    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   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    3.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  4  1  0     0  0
 10 15  1  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15 17  1  0     0  0
 16 11  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 20  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.47108329972234

><pIC50 value against TTDR01156>
6.47108329972234

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.2500  -12.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7625  -11.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7625  -12.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792  -11.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792  -12.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750  -12.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625  -13.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958  -11.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833  -11.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167  -10.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625  -11.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167  -13.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625  -11.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958  -10.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5500  -11.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083  -11.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5500  -12.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875  -12.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208  -11.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667  -13.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -12.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167  -13.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792  -14.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042  -14.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9 13  2  0     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  3  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 11  1  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19 16  1  0     0  0
 20 18  2  0     0  0
 21 18  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  5  4  1  0     0  0
 17 15  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.82973828460504

><pIC50 value against TTDR01156>
6.82973828460504

$$$$

          11280715242D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.3917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2833    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7125    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4208    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 18  1  0     0  0
  8  7  2  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17  5  1  0     0  0
 18 21  1  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
  5  2  2  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.67778070526608

><pIC50 value against TTDR01156>
8.67778070526608

$$$$

          02180811102D 1   1.00000     0.00000     0

 62 66  0     1  0            999 V2000
   14.1983  -11.5612    0.0000 S   0  0  0  0  0  0           0  0  0
   14.9106  -11.1450    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6273  -11.5537    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3396  -11.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0562  -11.5463    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7685  -11.1301    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4851  -11.5388    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1974  -11.1226    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9140  -11.5314    0.0000 N   0  0  0  0  0  0           0  0  0
   19.1931  -10.2976    0.0000 O   0  0  0  0  0  0           0  0  0
   20.6263  -11.1152    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3815  -11.4416    0.0000 S   0  0  0  0  0  0           0  0  0
   21.9303  -10.8257    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5141  -10.1133    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7080  -10.2892    0.0000 N   0  0  0  0  0  0           0  0  0
   22.7512  -10.9076    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0865  -11.6617    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9066  -11.7439    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3889  -11.0735    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0453  -10.3188    0.0000 C   0  0  0  0  0  0           0  0  0
   23.2262  -10.2402    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4817  -11.1524    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.3806   -9.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3818   -9.9982    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6669  -10.4110    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6687   -8.7580    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9534   -9.1672    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9526   -9.9940    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2373  -10.4050    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5223   -9.9902    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5270   -9.1602    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2429   -8.7530    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8062  -10.3999    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0933   -9.9847    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6227  -10.3944    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6213  -11.2178    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3365  -11.6274    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0503  -11.2121    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0445  -10.3828    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3287   -9.9769    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7669  -11.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7713  -12.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4793  -11.2046    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1959  -11.6134    0.0000 C   0  0  1  0  0  0           0  0  0
    4.9082  -11.1972    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6248  -11.6059    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3371  -11.1897    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0537  -11.5985    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3328  -10.3647    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7660  -11.1823    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4826  -11.5910    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0952   -8.7585    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6650  -11.2360    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2002  -12.4384    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4899  -12.8565    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9188  -12.8491    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1949  -11.1748    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9116  -11.5836    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6239  -11.1673    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3405  -11.5761    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0528  -11.1599    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7694  -11.5687    0.0000 C   0  0  0  0  0  0           0  0  0
 15 11  2  0     0  0
 30 31  1  0     0  0
  7  8  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
 13 16  1  0     0  0
 30 33  1  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
 34 35  1  0     0  0
  8  9  1  0     0  0
 35 36  2  0     0  0
 17 18  1  0     0  0
 36 37  1  0     0  0
  4  5  1  0     0  0
 37 38  2  0     0  0
 18 19  2  0     0  0
 38 39  1  0     0  0
  8 10  2  0     0  0
 39 40  2  0     0  0
 40 35  1  0     0  0
 19 20  1  0     0  0
 38 41  1  0     0  0
  2  3  1  0     0  0
 41 42  2  0     0  0
 20 21  2  0     0  0
 41 43  1  0     0  0
 21 16  1  0     0  0
 43 44  1  0     0  0
  9 11  1  0     0  0
 44 45  1  0     0  0
  1 22  1  0     0  0
 45 46  1  0     0  0
 11 12  1  0     0  0
 46 47  1  0     0  0
  5  6  1  0     0  0
 47 48  1  0     0  0
 23 24  2  0     0  0
 47 49  2  0     0  0
  1  2  1  0     0  0
 48 50  1  0     0  0
 24 25  1  0     0  0
 50 51  1  0     0  0
 25 28  1  0     0  0
 23 52  1  0     0  0
  6  7  1  0     0  0
 25 53  2  0     0  0
 27 26  2  0     0  0
 44 54  1  1     0  0
 26 23  1  0     0  0
  3  4  1  0     0  0
 54 55  1  0     0  0
 54 56  2  0     0  0
 12 13  1  0     0  0
 51 57  1  0     0  0
 27 28  1  0     0  0
 57 58  1  0     0  0
 13 14  2  0     0  0
 58 59  1  0     0  0
 28 29  1  4     0  0
 59 60  1  0     0  0
 14 15  1  0     0  0
 60 61  1  0     0  0
 29 30  2  0     0  0
 61 62  1  0     0  0
 62 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01156>
5.52287874528034

$$$$

  SciTegic01161211233D

 22 22  0  0  0  0            999 V2000
    5.9994  -22.2897    0.0000 C   0  0
    6.0017  -21.4658    0.0000 C   0  0
    5.2881  -21.0532    0.0000 C   0  0
    4.5726  -21.4657    0.0000 C   0  0
    4.5751  -22.2949    0.0000 C   0  0
    5.2892  -22.7037    0.0000 C   0  0
   12.4325  -22.6828    0.0000 C   0  0
    6.7139  -22.7028    0.0000 C   0  0
    7.4304  -22.2895    0.0000 C   0  0
    8.1464  -22.6993    0.0000 C   0  0
    8.8593  -22.2841    0.0000 N   0  0
    8.1495  -23.5243    0.0000 O   0  0
    9.5753  -22.6939    0.0000 C   0  0
   10.2883  -22.2787    0.0000 C   0  0
   11.0043  -22.6885    0.0000 C   0  0
   11.7172  -22.2733    0.0000 C   0  0
   12.4356  -23.5078    0.0000 C   0  0
   13.1515  -23.9177    0.0000 N   0  0
   11.7226  -23.9229    0.0000 O   0  0
   13.1546  -24.7427    0.0000 O   0  0
    5.2925  -23.5287    0.0000 F   0  0
    3.8576  -21.0540    0.0000 Cl  0  0
 10 12  2  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  1  0
  1  8  1  0
 15 16  1  0
 16  7  1  0
 10  9  1  0
  7 17  1  0
  8  9  2  0
 17 18  1  0
  4  5  1  0
 17 19  2  0
  2  3  1  0
 18 20  1  0
 10 11  1  0
  6 21  1  0
  5  6  2  0
  4 22  1  0
M  END

><pIC50 value against TTDS00095>
8.49485002168009

><pIC50 value against TTDR01156>
8.52287874528034

$$$$

          11280714502D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    3.1417   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -4.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -1.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1417   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2792   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9917   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -3.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8500    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7 15  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14 17  1  0     0  0
 15 18  1  0     0  0
 16  4  1  0     0  0
 17 19  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
 20 11  1  0     0  0
 21  6  1  0     0  0
 22 12  1  0     0  0
 23 21  2  0     0  0
 24 22  2  0     0  0
  6 12  2  0     0  0
 14  7  1  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDR01156>
5.69897000433602

$$$$

          01220811372D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    8.4041  -14.8998    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6930  -15.3171    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9718  -14.9133    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2608  -15.3306    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667  -16.1558    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9880  -16.5639    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6990  -16.1424    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1211  -15.3079    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8322  -14.8906    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5492  -15.2944    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2542  -14.0494    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2602  -14.8771    0.0000 N   0  0  3  0  0  0           0  0  0
   11.9828  -15.2804    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6917  -14.8595    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6823  -14.0354    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9639  -13.6298    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9888  -16.1056    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4089  -15.2675    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1210  -14.8496    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8375  -15.2532    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8476  -16.0782    0.0000 O   0  0  0  0  0  0           0  0  0
   15.5490  -14.8356    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2670  -15.2418    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  2  1  0     0  0
  1  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 11 12  1  0     0  0
 11 16  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 13 17  2  0     0  0
 14 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 10 12  1  0     0  0
  1  2  1  0     0  0
 20 22  1  0     0  0
 22 23  1  0     0  0
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  1  22
M  SBL   1  2  23  24
M  SMT   1 N
M  SAL   2  1  23
M  SBL   2  1  24
M  SMT   2 O
M  END

><pIC50 value against TTDS00095>
6.88605664769316

><pIC50 value against TTDR01156>
6.88605664769316

$$$$

  SciTegic01091216402D

 36 36  0  0  0  0            999 V2000
    5.8120   -6.2165    0.0000 C   0  0  2  0  0  0
    5.5583   -7.0013    0.0000 C   0  0
    4.7193   -7.0307    0.0000 C   0  0
    4.4524   -7.8107    0.0000 N   0  0
    3.6212   -7.8132    0.0000 C   0  0  1  0  0  0
    3.3536   -7.0306    0.0000 C   0  0
    2.5394   -7.0009    0.0000 N   0  0
    2.2983   -6.2229    0.0000 C   0  0  1  0  0  0
    2.9495   -5.7356    0.0000 C   0  0
    2.7048   -4.9612    0.0000 N   0  0
    4.0317   -4.9234    0.0000 C   0  0  2  0  0  0
    4.6919   -4.4416    0.0000 C   0  0
    5.3779   -4.9347    0.0000 C   0  0
    5.1442   -5.7244    0.0000 O   0  0
    4.0494   -5.7482    0.0000 O   0  0
    3.3260   -3.6459    0.0000 C   0  0  2  0  0  0
    4.0275   -3.2116    0.0000 C   0  0
    2.5992   -3.2556    0.0000 C   0  0
    4.0020   -2.3870    0.0000 C   0  0
    3.7349   -5.9883    0.0000 O   0  0
    3.8455   -6.3683    0.0000 O   0  0
    3.2079   -8.5271    0.0000 C   0  0
    2.3829   -8.5261    0.0000 C   0  0
    1.9713   -7.8111    0.0000 C   0  0
    1.1463   -7.8101    0.0000 C   0  0
    4.2280   -6.3680    0.0000 O   0  0
    6.1584   -4.6674    0.0000 O   0  0
    1.5801   -5.8169    0.0000 C   0  0
    6.5973   -5.9636    0.0000 C   0  0
    7.2090   -6.5173    0.0000 C   0  0
    7.9943   -6.2644    0.0000 C   0  0
    8.6059   -6.8180    0.0000 C   0  0
    8.4323   -7.6246    0.0000 S   0  0
    0.8695   -6.2360    0.0000 S   0  0
    3.3515   -4.4705    0.0000 C   0  0  1  0  0  0
    2.6370   -4.0580    0.0000 H   0  0
 16 17  1  0
  4  5  1  0
 16 18  1  1
  5  6  1  0
 17 19  1  0
  6  7  1  0
  9 20  2  0
  3  4  1  0
  6 21  2  0
  8  9  1  0
  5 22  1  6
  9 10  1  0
 22 23  1  0
 35 10  1  0
 23 24  1  0
  7  8  1  0
 24 25  1  0
 11 12  1  0
 12 13  1  0
  3 26  2  0
 13 14  1  0
 13 27  2  0
 11 35  1  0
  8 28  1  6
  1 14  1  0
  1 29  1  6
 29 30  2  0
 11 15  1  6
 30 31  1  0
  1  2  1  0
 31 32  1  0
 35 16  1  0
 32 33  1  0
  2  3  1  0
 28 34  1  0
 35 36  1  1
M  END

><pIC50 value against TTDS00095>
8.18708664335714

><pIC50 value against TTDR01156>
8.17392519729917

$$$$

          11280715302D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -4.4458   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7708   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1125   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2083   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917   -0.7417    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0333   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7500   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2458   -5.4917    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  1  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 13  1  0     0  0
 12 15  2  0     0  0
 13  2  1  0     0  0
 14 20  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 11  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23 24  1  0     0  0
 24 21  2  0     0  0
  5  3  1  0     0  0
 22 23  2  0     0  0
 16 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.29242982390206

><pIC50 value against TTDR01156>
7.29242982390206

$$$$

  SciTegic01161211232D

 16 17  0  0  0  0            999 V2000
   -2.5922    0.6540    0.0000 C   0  0
   -2.5934   -0.1731    0.0000 C   0  0
   -1.8788   -0.5858    0.0000 C   0  0
   -1.1626   -0.1726    0.0000 C   0  0
   -1.1655    0.6576    0.0000 C   0  0
   -1.8806    1.0666    0.0000 C   0  0
   -3.3066    1.0661    0.0000 N   0  0
   -3.3068    1.8909    0.0000 C   0  0
   -4.0210    2.3031    0.0000 C   0  0
   -2.5926    2.3034    0.0000 O   0  0
   -3.3080   -0.5849    0.0000 N   0  0
   -4.0159    3.1327    0.0000 C   0  0
   -4.7294    3.5448    0.0000 C   0  0
   -5.4446    3.1322    0.0000 C   0  0
   -5.4417    2.3033    0.0000 C   0  0
   -4.7276    1.8949    0.0000 C   0  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  8 10  2  0
  2  3  1  0
  2 11  1  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  1  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16  9  1  0
M  END

><pIC50 value against TTDS00095>
5.61978875828839

><pIC50 value against TTDR01156>
5.50863830616573

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.9500   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3792   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1833   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  3  2  0     0  0
 10 12  2  0     0  0
 11  8  2  0     0  0
 12  9  1  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  2  1  0     0  0
 16 20  1  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 19  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 22  1  0     0  0
 10 11  1  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60205999132796

><pIC50 value against TTDR01156>
6.60205999132796

$$$$

          11280715292D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.5708   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2708    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -0.4042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6875    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4292    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4208   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1250    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  2  0     0  0
  5  9  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  5  2  0     0  0
  9 15  1  0     0  0
 10 11  2  0     0  0
 11  7  1  0     0  0
 12  1  1  0     0  0
 13  9  1  0     0  0
 14  4  1  0     0  0
 15 18  1  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
 21 14  2  0     0  0
 22 17  2  0     0  0
  4 10  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.88605664769316

><pIC50 value against TTDR01156>
5.85387196432176

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.1042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5292   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2500   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167    0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2625   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9625   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  6  2  0     0  0
 10  8  2  0     0  0
 11 19  1  0     0  0
 12  7  2  0     0  0
 13 11  2  0     0  0
 14  7  1  0     0  0
 15 11  1  0     0  0
 16  6  1  0     0  0
 17 10  1  0     0  0
 18 15  1  0     0  0
 19 23  1  0     0  0
 20 14  1  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
 23 25  1  0     0  0
 24 20  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
  2  5  2  0     0  0
 10  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.50863830616573

><pIC50 value against TTDR01156>
8.50863830616573

$$$$

  SciTegic01091215432D

 26 27  0  0  0  0            999 V2000
    2.9366    1.1830    0.0000 C   0  0
    2.2270    0.7622    0.0000 C   0  0
    1.5078    1.1664    0.0000 C   0  0
    2.9270    2.0080    0.0000 O   0  0
    3.6558    0.7789    0.0000 N   0  0
    4.3703    1.1914    0.0000 O   0  0
   -1.8954    0.2921    0.0000 C   0  0
   -1.4182    0.9747    0.0000 N   0  0
   -0.6307    0.7289    0.0000 C   0  0
   -0.6211   -0.0960    0.0000 C   0  0
   -1.4027   -0.3601    0.0000 N   0  0
    0.0789    1.1497    0.0000 C   0  0
    0.7981    0.7456    0.0000 C   0  0
    0.8077   -0.0794    0.0000 C   0  0
    0.0981   -0.5002    0.0000 C   0  0
   -2.7203    0.2921    0.0000 C   0  0
   -3.1328    1.0065    0.0000 C   0  0
   -3.9578    1.0065    0.0000 C   0  0
   -4.3703    1.7210    0.0000 C   0  0
   -3.9578    2.4355    0.0000 C   0  0
   -4.3703    3.1500    0.0000 C   0  0
   -1.6485   -1.1476    0.0000 C   0  0
   -2.4534   -1.3285    0.0000 C   0  0
   -2.6576   -2.1278    0.0000 N   0  0
   -3.4520   -2.3506    0.0000 C   0  0
   -3.6562   -3.1500    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
  7 16  1  0
 22 23  1  0
 25 26  1  0
 24 25  1  0
 23 24  1  0
 11 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
8.11350927482752

><pIC50 value against TTDR01156>
8.06550154875643

$$$$

          11280715252D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    2.1292   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5792    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542    2.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7542    2.2083    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 19  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13 18  1  0     0  0
 14 11  1  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 23  1  0     0  0
 20  4  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 26  1  0     0  0
 24 20  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 22  2  0     0  0
 28 21  1  0     0  0
 29 27  1  0     0  0
  7  8  2  0     0  0
 13 17  2  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.23657200643706

><pIC50 value against TTDR01156>
6.23657200643706

$$$$

  SciTegic02131210002D

 40 42  0  0  0  0            999 V2000
   -0.3932   -7.8027    0.0000 N   0  0
   -0.8203   -7.0968    0.0000 C   0  0
   -1.6451   -7.1138    0.0000 C   0  0
   -0.4226   -6.3740    0.0000 O   0  0
   -2.0692   -6.4090    0.0000 C   0  0
   -2.8932   -6.4256    0.0000 C   0  0
   -3.2918   -7.1489    0.0000 C   0  0
   -2.8602   -7.8571    0.0000 C   0  0
   -2.0376   -7.8370    0.0000 C   0  0
   -3.3200   -5.7195    0.0000 C   0  0
   -4.1448   -5.7361    0.0000 N   0  0
   -4.8798   -5.0790    0.0000 N   0  3
   -5.4549   -4.4499    0.0000 N   0  5
   -3.2553   -8.5813    0.0000 N   0  0
   -4.1881   -8.6332    0.0000 N   0  3
   -5.0486   -8.6000    0.0000 N   0  5
    6.3250   -8.5417    0.0000 C   0  0
    7.0395   -8.1292    0.0000 C   0  0
    5.6105   -8.1292    0.0000 N   0  0
    4.8961   -8.5417    0.0000 C   0  0
    4.1812   -8.1294    0.0000 C   0  0
    4.8961   -9.3667    0.0000 O   0  0
    4.1654   -7.3026    0.0000 N   0  0
    3.3760   -7.0628    0.0000 O   0  0
    2.9039   -7.7394    0.0000 C   0  0
    3.4016   -8.3973    0.0000 C   0  0
    7.7539   -8.5417    0.0000 C   0  0
    8.4684   -8.1292    0.0000 C   0  0
    9.1829   -8.5417    0.0000 C   0  0
    9.8974   -8.1292    0.0000 C   0  0
   10.6118   -8.5417    0.0000 C   0  0
   11.3263   -8.1292    0.0000 N   0  0
   10.6118   -9.3667    0.0000 O   0  0
   12.0408   -8.5417    0.0000 O   0  0
    2.0808   -7.7555    0.0000 C   0  0
    1.6553   -7.0474    0.0000 C   0  0
    0.8312   -7.0629    0.0000 C   0  0
    0.4317   -7.7857    0.0000 C   0  0
    0.8623   -8.4944    0.0000 C   0  0
    1.6850   -8.4755    0.0000 C   0  0
  6 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
 21 23  2  0
 10 11  1  0
  5  6  1  0
 11 12  2  0
  1  2  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 12 13  2  0
 18 27  1  0
  6  7  2  0
 27 28  1  0
  8 14  1  0
 28 29  1  0
  2  4  2  0
 29 30  1  0
 14 15  2  0
 30 31  1  0
  7  8  1  0
 31 32  1  0
 15 16  2  0
 31 33  2  0
 32 34  1  0
  8  9  2  0
 17 18  1  0
 35 36  2  0
  9  3  1  0
 36 37  1  0
 17 19  1  0
 37 38  2  0
  3  5  2  0
 38 39  1  0
 19 20  1  0
 39 40  2  0
 40 35  1  0
 25 35  1  0
 38  1  1  0
M  CHG  4  12   1  13  -1  15   1  16  -1
M  END

><pIC50 value against TTDS00095>
7.08512818245995

><pIC50 value against TTDR01156>
6.10790539730952

$$$$

          11280715252D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -1.6458   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -3.1417    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3958   -1.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9333   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -1.0292    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  2  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8 12  2  0     0  0
  9  4  2  0     0  0
 10 11  1  0     0  0
 11 14  2  0     0  0
 12 13  1  0     0  0
 13 17  1  0     0  0
 14 12  1  0     0  0
 15  4  1  0     0  0
 16  6  2  0     0  0
 17 20  1  0     0  0
 18 10  2  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 18  1  0     0  0
  5  7  2  0     0  0
 10  6  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.36653154442041

><pIC50 value against TTDR01156>
6.36653154442041

$$$$

  CDK    9/16/09,10:8

 34 37  0  0  0  0  0  0  0  0999 V2000
   -0.2418    0.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5021    1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3947    1.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   -0.1262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559    0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    1.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127    0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5350   -0.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   -0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9974   -1.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -0.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0610    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2812    1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    2.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295    1.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3101   -2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0337   -2.9921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386   -2.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199   -1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -3.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
  4  5  2  0  0  0  0 
 19 20  2  0  0  0  0 
 20 24  1  0  0  0  0 
  9 10  1  0  0  0  0 
 23 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 19  1  0  0  0  0 
  5 19  1  0  0  0  0 
 10 11  1  0  0  0  0 
  1  2  1  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 
  2  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 23  2  0  0  0  0 
 17 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  2  3  2  0  0  0  0 
  8 16  1  0  0  0  0 
 17 33  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
  6  8  1  6  0  0  0 
 31 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.95860731484177

><pIC50 value against TTDR01156>
7.53760200210104

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    0.8250   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -3.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2417   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2417   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625   -3.7500    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.6083   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -3.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6667   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1125   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15  7  1  0     0  0
 16 20  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 17  1  0     0  0
 24 15  2  0     0  0
 25 24  1  0     0  0
  3  4  2  0     0  0
 25 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.31875876262441

><pIC50 value against TTDR01156>
7.31875876262441

$$$$

          03140815512D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
   -1.5782   -8.7585    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5794   -9.5860    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8666   -9.9989    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1472   -9.5856    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1504   -8.7544    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8685   -8.3457    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5621   -8.3384    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2785   -8.7474    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5579   -7.5134    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2826   -9.5724    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5702   -9.9858    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5740  -10.8100    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2910  -11.2198    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0058  -10.7994    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9985   -9.9765    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7091   -9.5575    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2945   -9.9975    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0084   -9.5840    0.0000 C   0  0  0  0  0  0           0  0  0
  7  9  2  0     0  0
  4  5  1  0     0  0
  8 10  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
  2 17  1  0     0  0
 17 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDR01156>
6.04575749056067

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -5.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    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  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 20  1  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 26  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 29  2  0     0  0
 28 17  2  0     0  0
 29 28  1  0     0  0
 23 21  2  0     0  0
 22 16  2  0     0  0
 12 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.22184874961636

><pIC50 value against TTDR01156>
5.22184874961636

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6458    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8 11  1  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
 11 24  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14  7  2  0     0  0
 15  9  2  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18  1  1  0     0  0
 19  5  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 28  1  0     0  0
 25 10  2  0     0  0
 26 16  2  0     0  0
 27 18  1  0     0  0
 28 29  1  0     0  0
 29 27  1  0     0  0
 30 25  1  0     0  0
 31 30  2  0     0  0
  4  6  2  0     0  0
 14 15  1  0     0  0
 22  7  1  0     0  0
 26 31  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6

><pIC50 value against TTDR01156>
5.30102999566398

$$$$

          11280715322D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    4.8250    0.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1125    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125    1.2583    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2417   -0.1750    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5292    0.9458    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.7458   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3125   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958    0.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4583   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11 14  1  0     0  0
 12 15  2  0     0  0
 13 16  1  0     0  0
 14 13  2  0     0  0
 15 13  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 21  1  0     0  0
 23 18  1  0     0  0
 24 19  2  0     0  0
 25 24  1  0     0  0
  3 11  2  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDR01156>
5.30102999566398

$$$$

  SciTegic01311317052D

 29 30  0  0  0  0            999 V2000
   25.8097  -16.2631    0.0000 C   0  0
   25.8198  -15.4382    0.0000 N   0  0
   26.5191  -16.6843    0.0000 O   0  0
   26.5392  -15.0345    0.0000 O   0  0
   17.9550  -16.7145    0.0000 C   0  0
   17.9537  -17.5421    0.0000 C   0  0
   18.6667  -17.9549    0.0000 C   0  0
   19.3860  -17.5416    0.0000 C   0  0
   19.3828  -16.7106    0.0000 C   0  0
   18.6647  -16.3017    0.0000 C   0  0
   20.0952  -16.2945    0.0000 N   0  0
   20.8117  -16.7034    0.0000 C   0  0
   21.5240  -16.2874    0.0000 C   0  0
   20.8158  -17.5284    0.0000 O   0  0
   22.2405  -16.6964    0.0000 C   0  0
   21.5200  -15.4625    0.0000 O   0  0
   22.9529  -16.2804    0.0000 C   0  0
   23.6694  -16.6893    0.0000 C   0  0
   24.3818  -16.2732    0.0000 C   0  0
   25.0982  -16.6822    0.0000 C   0  0
   22.2324  -15.0465    0.0000 C   0  0
   22.2282  -14.2215    0.0000 C   0  0
   22.9430  -13.8076    0.0000 C   0  0
   22.9392  -12.9834    0.0000 C   0  0
   22.2222  -12.5737    0.0000 C   0  0
   21.5074  -12.9942    0.0000 C   0  0
   21.5147  -13.8169    0.0000 C   0  0
   22.2170  -11.7487    0.0000 O   0  0
   21.5001  -11.3408    0.0000 C   0  0
 13 15  1  0
 13 16  1  0
  8  9  1  0
 15 17  1  0
  1  3  2  0
 17 18  1  0
  9 10  2  0
 18 19  1  0
 10  5  1  0
 19 20  1  0
 20  1  1  0
  5  6  2  0
 16 21  1  0
  9 11  1  0
 21 22  1  0
  1  2  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
  6  7  1  0
 24 25  2  0
 12 13  1  0
 25 26  1  0
  2  4  1  0
 26 27  2  0
 27 22  1  0
 12 14  2  0
 25 28  1  0
  7  8  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00095>
7.27245874297144

><pIC50 value against TTDR01156>
6.59516628338006

$$$$

          11280715302D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
   -0.5708   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -2.2792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2833   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2708    1.0208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7208   -3.9167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8667   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -2.2792    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2708    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8625   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8583   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 21  2  0     0  0
  7 22  2  0     0  0
  8  4  1  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12 20  1  0     0  0
 13 18  1  0     0  0
 14 17  1  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17  8  2  0     0  0
 18  9  2  0     0  0
 19 12  2  0     0  0
 20 27  1  0     0  0
 21  9  1  0     0  0
 22  8  1  0     0  0
 23 20  1  0     0  0
 24  3  1  0     0  0
 25 13  2  0     0  0
 26 14  2  0     0  0
 27 31  1  0     0  0
 28 16  2  0     0  0
 29 15  2  0     0  0
 30 24  1  0     0  0
 31 32  1  0     0  0
 32 30  1  0     0  0
 33 26  1  0     0  0
 34 25  1  0     0  0
 35 29  1  0     0  0
 36 28  1  0     0  0
 14 15  1  0     0  0
 35 33  2  0     0  0
 13 16  1  0     0  0
 36 34  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.79588001734407

><pIC50 value against TTDR01156>
6.69897000433602

$$$$

          11280715462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.0792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7917   -0.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6417    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5000    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 13  1  0     0  0
 12 14  2  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  9  1  0     0  0
 16  2  1  0     0  0
 17  2  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 18  1  0     0  0
 21 19  2  0     0  0
 22 21  1  0     0  0
  5 11  2  0     0  0
 20 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.0087739243075

><pIC50 value against TTDR01156>
7.0087739243075

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    1.7792    0.1000    0.0000 N   0  0
    4.6417    0.1333    0.0000 C   0  0
    5.8042   -0.5375    0.0000 N   0  0
    1.0542   -2.7792    0.0000 C   0  0
    3.2042   -1.5000    0.0000 N   0  0
    2.4875    0.5208    0.0000 C   0  0
    1.7792   -2.2917    0.0000 N   0  0
    0.3417   -1.5292    0.0000 N   0  0
    4.9792   -0.6250    0.0000 C   0  0
    0.3292    0.0833    0.0000 C   0  0
    3.2042   -2.3542    0.0000 C   0  0
    1.0375    0.5083    0.0000 C   0  0  2  0  0  0
    3.1917    0.1208    0.0000 C   0  0  2  0  0  0
    5.9667    0.2708    0.0000 C   0  0
    5.2625    0.6958    0.0000 C   0  0
    0.3417   -2.3542    0.0000 C   0  0  2  0  0  0
    0.3292   -0.7250    0.0000 C   0  0
    3.9167    0.5375    0.0000 C   0  0
    2.5042   -2.7792    0.0000 C   0  0  2  0  0  0
    1.0542   -3.6042    0.0000 O   0  0
   -0.3958    0.5083    0.0000 O   0  0
    2.4667    1.3458    0.0000 O   0  0
    3.9292   -2.7792    0.0000 O   0  0
    6.0667   -4.0042    0.0000 C   0  0
    6.0667   -4.8167    0.0000 O   0  0
    6.3542   -1.1625    0.0000 O   0  0
    1.0375    1.3458    0.0000 C   0  0  2  0  0  0
    6.7917   -3.6042    0.0000 C   0  0
   -0.3750   -1.1125    0.0000 C   0  0
    6.7792   -2.7917    0.0000 F   0  0
    6.6917    0.6958    0.0000 C   0  0
    5.2625    1.5208    0.0000 C   0  0
   -0.3750   -2.7625    0.0000 C   0  0
    2.4875   -3.6042    0.0000 C   0  0
    5.3667   -3.6042    0.0000 C   0  0
    0.3125    1.7500    0.0000 C   0  0
    1.7417    1.7708    0.0000 C   0  0
    7.4875   -3.9917    0.0000 C   0  0
    6.3542   -1.9875    0.0000 C   0  0
    3.2042   -4.0042    0.0000 C   0  0
    4.6417   -4.0042    0.0000 C   0  0
   -1.0833   -1.5292    0.0000 C   0  0
    3.9292   -3.6042    0.0000 C   0  0
    6.6917    1.5208    0.0000 C   0  0
    5.9667    1.9375    0.0000 C   0  0
    0.3125    2.5833    0.0000 C   0  0
   -1.0833   -2.3542    0.0000 C   0  0
    1.7211    0.9702    0.0000 H   0  0
    3.2510    0.9437    0.0000 H   0  0
    0.3335   -3.1792    0.0000 H   0  0
    3.1886   -3.2399    0.0000 H   0  0
    1.0233    2.1707    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 35  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28 24  1  0
 29  8  1  0
 30 28  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 41  1  0
 36 27  1  0
 27 37  1  6
 38 28  1  0
 39 26  1  0
 40 34  1  0
 41 43  1  0
 42 29  1  0
 43 40  1  0
 44 45  2  0
 45 32  1  0
 46 36  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 44 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDR01156>
9

$$$$

          11280715202D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4250   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.1458   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8500   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8500    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5708    0.4583    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  6  1  0     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12 10  2  0     0  0
 13  1  1  0     0  0
 14 18  1  0     0  0
 15  8  2  0     0  0
 16  8  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 21  1  0     0  0
  6 11  2  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.20760831050175

><pIC50 value against TTDR01156>
6.20760831050175

$$$$

          11280715482D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    3.6375  -21.3917    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1500  -20.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500  -22.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667  -20.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667  -21.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625  -21.3917    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125  -19.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750  -20.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500  -22.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042  -19.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2083  -20.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042  -22.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7000  -20.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958  -20.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500  -20.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250  -20.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000  -19.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750  -22.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375  -19.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083  -19.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9375  -20.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208  -20.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9375  -21.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333  -20.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417  -20.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417  -19.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917  -22.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542  -22.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667  -23.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667  -20.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667  -19.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042  -22.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917  -23.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792  -19.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  1     0  0
  7 13  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  2  2  0     0  0
 11 14  1  0     0  0
 12  3  2  0     0  0
 13  8  1  0     0  0
 14 16  2  0     0  0
 15  4  2  0     0  0
 16 21  1  0     0  0
 17  7  2  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 11  2  0     0  0
 21 15  1  0     0  0
 22 11  1  0     0  0
 23  9  1  0     0  0
 24 22  1  0     0  0
 25 19  2  0     0  0
 26 19  1  0     0  0
 27 18  1  0     0  0
 28 18  2  0     0  0
 29 28  1  0     0  0
 30 25  1  0     0  0
 31 26  2  0     0  0
 32 27  2  0     0  0
 33 29  2  0     0  0
 34 31  1  0     0  0
  5  4  1  0     0  0
 23 21  2  0     0  0
 33 32  1  0     0  0
 34 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.42136079003193

><pIC50 value against TTDR01156>
5.42136079003193

$$$$

          11280715482D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
   -1.3000   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3000   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0125   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -5.5000    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6917   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4375   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -5.0875    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  5  1  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  6  1  0     0  0
 14 16  1  0     0  0
 15  9  1  0     0  0
 16 18  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
  3  6  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95078197732982

><pIC50 value against TTDR01156>
6.95078197732982

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    2.0517   -0.7366    0.0000 N   0  0
    4.9106   -0.7158    0.0000 C   0  0
    6.0717   -1.3900    0.0000 N   0  0
    1.3276   -3.6122    0.0000 C   0  0
    3.4749   -2.3471    0.0000 N   0  0
    2.7591   -0.3288    0.0000 C   0  0
    2.0517   -3.1378    0.0000 N   0  0
    0.6159   -2.3638    0.0000 N   0  0
    5.2477   -1.4732    0.0000 C   0  0
    0.6035   -0.7533    0.0000 C   0  0
    3.4749   -3.1877    0.0000 C   0  0
    1.3109   -0.3288    0.0000 C   0  0  2  0  0  0
    3.4624   -0.7283    0.0000 C   0  0  2  0  0  0
    6.2340   -0.5660    0.0000 C   0  0
    5.5306   -0.1540    0.0000 C   0  0
    0.6159   -3.1877    0.0000 C   0  0  2  0  0  0
    0.6035   -1.5606    0.0000 C   0  0
    4.1865   -0.3121    0.0000 C   0  0
    2.7758   -3.6122    0.0000 C   0  0  2  0  0  0
    1.3276   -4.4362    0.0000 O   0  0
    7.0288   -4.4320    0.0000 C   0  0
   -0.1207   -0.3413    0.0000 O   0  0
    2.7383    0.5077    0.0000 O   0  0
    4.1990   -3.6122    0.0000 O   0  0
    7.0080   -3.6122    0.0000 O   0  0
    6.6210   -2.0017    0.0000 O   0  0
    1.3109    0.4952    0.0000 C   0  0  2  0  0  0
    6.3214   -4.8357    0.0000 S   0  0
   -0.0999   -1.9476    0.0000 C   0  0
    6.9581   -0.1540    0.0000 C   0  0
    5.5306    0.6742    0.0000 C   0  0
   -0.0999   -3.6080    0.0000 C   0  0
    2.7591   -4.4362    0.0000 C   0  0
    7.7196   -4.8357    0.0000 C   0  0
    5.5806   -4.3987    0.0000 C   0  0
    0.5868    0.8989    0.0000 C   0  0
    2.0142    0.9197    0.0000 C   0  0
    6.6210   -2.8340    0.0000 C   0  0
    3.4749   -4.8482    0.0000 C   0  0
    4.9106   -4.8482    0.0000 C   0  0
   -0.8073   -2.3638    0.0000 C   0  0
    4.1990   -4.4362    0.0000 C   0  0
    6.9581    0.6742    0.0000 C   0  0
    6.2340    1.0820    0.0000 C   0  0
    0.5868    1.7229    0.0000 C   0  0
   -0.8073   -3.1877    0.0000 C   0  0
    1.9945    0.1331    0.0000 H   0  0
    3.5217    0.0946    0.0000 H   0  0
    0.6131   -4.0127    0.0000 H   0  0
    3.4589   -4.0749    0.0000 H   0  0
    1.2967    1.3201    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 28  1  0
 22 10  2  0
 23  6  2  0
 24 11  2  0
 25 21  2  0
 26  3  1  0
 12 27  1  6
 28 35  1  0
 29  8  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 21  1  0
 35 40  1  0
 36 27  1  0
 27 37  1  6
 38 26  1  0
 39 33  1  0
 40 42  1  0
 41 29  1  0
 42 39  1  0
 43 44  2  0
 44 31  1  0
 45 36  1  0
 46 41  1  0
 14  3  1  0
  4  7  1  0
 32 46  1  0
 43 30  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 27 51  1  1
M  END

><pIC50 value against TTDS00095>
8.52287874528034

><pIC50 value against TTDR01156>
8.52287874528034

$$$$

          03140815512D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   11.7777   -8.1767    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7764   -9.0044    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4894   -9.4172    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2087   -9.0038    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2057   -8.1728    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4875   -7.7639    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9180   -7.7566    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6346   -8.1656    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9140   -6.9317    0.0000 O   0  0  0  0  0  0           0  0  0
   14.6386   -8.9906    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9263   -9.4041    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9300  -10.2284    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6470  -10.6382    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3618  -10.2177    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3545   -9.3949    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0653   -8.9758    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0614   -9.4158    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3475   -9.0023    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2200  -10.6468    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4648  -10.3146    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9156  -10.9302    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3313  -11.6429    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1374  -11.4676    0.0000 S   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
  2 17  1  0     0  0
 17 18  1  0     0  0
 19 20  2  0     0  0
  7  9  2  0     0  0
  4  5  1  0     0  0
  8 10  1  0     0  0
  2  3  1  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
 12 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.30102999566398

><pIC50 value against TTDR01156>
6.69897000433602

$$$$

  CDK    9/16/09,9:45

 34 36  0  0  0  0  0  0  0  0999 V2000
    8.3430   -8.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1361   -8.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1622   -7.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -7.0509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8775   -7.7039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8748   -6.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5899   -7.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3056   -6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3074   -6.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5874   -5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747   -6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0644   -9.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0185   -5.6867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7339   -6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4495   -5.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7338   -6.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1650   -6.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807   -5.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5961   -6.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3118   -5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0227   -6.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7384   -5.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4538   -6.0982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7385   -4.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1694   -5.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2518   -9.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9686  -10.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177   -8.6775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560  -10.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773  -11.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116  -11.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280  -11.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029  -10.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597  -12.1153    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0 
 15 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 25  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  9 13  1  0  0  0  0 
 26 28  1  0  0  0  0 
  6  7  2  0  0  0  0 
 27 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  7  8  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 27  1  0  0  0  0 
 14 16  2  0  0  0  0 
 32 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.15989390554324

><pIC50 value against TTDR01156>
6.84466396253494

$$$$

          11280715482D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   12.2125   -0.7917    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7250   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7250   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5125   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0375   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9792    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9792   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5125   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0792   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4500   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0292   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4417   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13 10  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 16  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
  5  4  1  0     0  0
 13  8  2  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.38090666937326

><pIC50 value against TTDR01156>
5.38090666937326

$$$$

          11280715252D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -1.1583   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0958   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3958    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2958   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542   -0.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8458    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6 12  1  0     0  0
  7  1  1  0     0  0
  8  6  2  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  5  1  0     0  0
 12 15  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 18  1  0     0  0
 16 11  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 13  1  0     0  0
 20 14  2  0     0  0
 21 20  1  0     0  0
  5  4  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.88605664769316

><pIC50 value against TTDR01156>
7.88605664769316

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    3.8487   -0.9964    0.0000 N   0  0
    6.7009   -0.9757    0.0000 C   0  0
    7.8593   -1.6483    0.0000 N   0  0
    3.1387   -3.8653    0.0000 C   0  0
    5.2852   -2.6073    0.0000 N   0  0
    4.5462   -0.5895    0.0000 C   0  0
    3.8487   -3.3921    0.0000 N   0  0
    2.4163   -2.6198    0.0000 N   0  0
    7.0372   -1.7354    0.0000 C   0  0
    2.3956   -1.0131    0.0000 C   0  0
    5.2852   -3.4626    0.0000 C   0  0
    3.1180   -0.5895    0.0000 C   0  0  2  0  0  0
    5.2686   -0.9964    0.0000 C   0  0  2  0  0  0
    8.0254   -0.8263    0.0000 C   0  0
    7.3155   -0.4234    0.0000 C   0  0
    2.4163   -3.4626    0.0000 C   0  0  2  0  0  0
    2.4039   -1.8184    0.0000 C   0  0
    5.9786   -0.5771    0.0000 C   0  0
    4.5629   -3.8653    0.0000 C   0  0  2  0  0  0
    3.1262   -4.6874    0.0000 O   0  0
    8.1208   -5.1067    0.0000 C   0  0
    1.6856   -0.6103    0.0000 O   0  0
    4.5380    0.2449    0.0000 O   0  0
    5.9910   -3.8653    0.0000 O   0  0
    8.1208   -5.9080    0.0000 O   0  0
    8.4116   -2.2544    0.0000 O   0  0
    8.8433   -4.6874    0.0000 N   0  0
    3.1055    0.2324    0.0000 C   0  0  2  0  0  0
    1.6981   -2.2046    0.0000 C   0  0
    9.5325   -5.0860    0.0000 O   0  0
    8.7478   -0.4234    0.0000 C   0  0
    7.3155    0.3985    0.0000 C   0  0
    1.6981   -3.8653    0.0000 C   0  0
    4.5629   -4.6874    0.0000 C   0  0
    7.4151   -4.6874    0.0000 C   0  0
    2.3832    0.6310    0.0000 C   0  0
    3.8238    0.6477    0.0000 C   0  0
    8.4074   -3.0931    0.0000 C   0  0
    6.6927   -5.1067    0.0000 C   0  0
    5.2686   -5.1067    0.0000 C   0  0
    0.9882   -2.6198    0.0000 C   0  0
    5.9910   -4.6874    0.0000 C   0  0
    8.0254    0.8179    0.0000 C   0  0
    8.7478    0.4193    0.0000 C   0  0
    2.3832    1.4531    0.0000 C   0  0
    0.9882   -3.4626    0.0000 C   0  0
    3.7939   -0.1165    0.0000 H   0  0
    5.3180   -0.1729    0.0000 H   0  0
    2.4173   -4.2876    0.0000 H   0  0
    5.2518   -4.3192    0.0000 H   0  0
    3.0973    1.0574    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 35  1  0
 22 10  2  0
 23  6  2  0
 24 11  2  0
 25 21  2  0
 26  3  1  0
 27 21  1  0
 12 28  1  6
 29  8  1  0
 30 27  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 39  1  0
 36 28  1  0
 28 37  1  6
 38 26  1  0
 39 42  1  0
 40 34  1  0
 41 29  1  0
 42 40  1  0
 43 32  1  0
 44 43  2  0
 45 36  1  0
 46 41  1  0
 14  3  1  0
  4  7  1  0
 33 46  1  0
 44 31  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 28 51  1  1
M  END

><pIC50 value against TTDS00095>
9.69897000433602

><pIC50 value against TTDR01156>
9.69897000433602

$$$$

  CDK    6/4/10,11:41

 28 30  0  0  0  0  0  0  0  0999 V2000
   14.4246  -23.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7089  -22.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7091  -21.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9975  -21.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2818  -21.9575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2823  -22.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985  -23.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5701  -21.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5721  -20.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588  -20.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1430  -20.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1450  -21.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8589  -21.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283  -20.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4279  -19.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7141  -20.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9994  -20.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4271  -24.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1428  -24.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1452  -25.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4315  -25.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4336  -26.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1498  -26.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8654  -26.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8598  -25.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1379  -22.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8536  -23.1913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1534  -27.7287    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 11 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2  3  1  0  0  0  0 
 14 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
  1 18  1  0  0  0  0 
  1  2  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  7  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
  3  4  1  0  0  0  0 
 22 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  4  5  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1 26  1  0  0  0  0 
 13  8  1  0  0  0  0 
 26 27  1  0  0  0  0 
  5  8  1  0  0  0  0 
 23 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.14874165128093

><pIC50 value against TTDR01156>
7.74714696902011

$$$$

          11280715252D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -0.4958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -0.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1250   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9  4  2  0     0  0
 10  7  2  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13 18  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
  6  5  2  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.32790214206428

><pIC50 value against TTDR01156>
7.32790214206428

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -0.3750   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -3.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1333   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3375   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4875   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750    1.3000    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  8  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 11  1  0     0  0
  9  4  2  0     0  0
 10  5  1  0     0  0
 11 12  1  0     0  0
 12 19  1  0     0  0
 13 14  2  0     0  0
 14 18  1  0     0  0
 15  4  1  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 11  2  0     0  0
 19 21  1  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 17  2  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
  6  7  2  0     0  0
  5 13  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.20760831050175

><pIC50 value against TTDR01156>
6.20760831050175

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
    7.7694  -12.0625    0.0000 C   0  0
    7.7682  -12.8898    0.0000 C   0  0
    8.4831  -13.3027    0.0000 C   0  0
    9.1995  -12.8894    0.0000 C   0  0
    9.1966  -12.0588    0.0000 C   0  0
    8.4813  -11.6497    0.0000 C   0  0
    7.0548  -11.6501    0.0000 O   0  0
    7.0546  -10.8251    0.0000 C   0  0
    9.9096  -11.6436    0.0000 C   0  0
   10.6256  -12.0534    0.0000 C   0  0
   10.6287  -12.8784    0.0000 C   0  0
   11.3447  -13.2882    0.0000 O   0  0
    8.4829  -14.1277    0.0000 C   0  0
    9.1972  -14.5404    0.0000 O   0  0
    9.1970  -15.3654    0.0000 C   0  0
    8.4820  -15.7734    0.0000 C   0  0
    8.4815  -16.5976    0.0000 C   0  0
    9.1964  -17.0111    0.0000 C   0  0
    9.9133  -16.5943    0.0000 C   0  0
    9.9104  -15.7715    0.0000 C   0  0
   10.6228  -15.3555    0.0000 N   0  0
   10.6188  -14.5305    0.0000 C   0  0
   11.3313  -14.1146    0.0000 C   0  0  1  0  0  0
    9.9024  -14.1215    0.0000 O   0  0
   12.0434  -14.5311    0.0000 C   0  0
   12.7602  -14.1227    0.0000 C   0  0
   13.4723  -14.5393    0.0000 C   0  0
   14.1891  -14.1309    0.0000 C   0  0
   14.9012  -14.5474    0.0000 C   0  0
   15.6181  -14.1390    0.0000 C   0  0
   16.3302  -14.5555    0.0000 N   0  0
   15.6228  -13.3140    0.0000 O   0  0
   17.0470  -14.1471    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 23 22  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  6
 23 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
6.99139982823808

><pIC50 value against TTDR01156>
6.37161106994969

$$$$

  Mrv0541 04051115152D          

 19 19  0  0  0  0            999 V2000
   -5.1903    0.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    1.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759   -0.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0469   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6180   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9035    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5254    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -0.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    0.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833   -1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6689   -0.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 19 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END

><pIC50 value against TTDS00095>
8.88605664769316

><pIC50 value against TTDR01156>
8.79588001734407

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -4.8958   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1583   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2833   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    2.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792    0.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333    0.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4917    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2042   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5333   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2917   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7417   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 14  2  0     0  0
 12 23  1  0     0  0
 13 21  1  0     0  0
 14 18  1  0     0  0
 15 17  2  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23 25  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 27  1  0     0  0
 27 22  2  0     0  0
  3  4  1  0     0  0
 20 26  2  0     0  0
 15 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.43179827593301

><pIC50 value against TTDR01156>
7.43179827593301

$$$$

  SciTegic01161211233D

 26 28  0  0  0  0            999 V2000
    2.2992  -22.0536    0.0000 C   0  0
   -3.4194  -22.0737    0.0000 C   0  0
   -2.7029  -21.6603    0.0000 C   0  0
   -1.9869  -22.0701    0.0000 C   0  0
   -1.2740  -21.6549    0.0000 N   0  0
   -1.9838  -22.8951    0.0000 O   0  0
   -0.5580  -22.0647    0.0000 C   0  0
    0.1549  -21.6495    0.0000 C   0  0
    0.8709  -22.0593    0.0000 C   0  0
    1.5839  -21.6442    0.0000 C   0  0
    2.3022  -22.8786    0.0000 C   0  0
    3.0182  -23.2885    0.0000 N   0  0
    1.5893  -23.2938    0.0000 O   0  0
    3.0212  -24.1135    0.0000 O   0  0
   -4.7325  -22.3532    0.0000 C   0  0
   -4.1818  -21.7400    0.0000 C   0  0
   -4.4378  -20.9586    0.0000 C   0  0
   -5.2442  -20.7892    0.0000 C   0  0
   -5.7940  -21.4073    0.0000 C   0  0
   -5.5351  -22.1864    0.0000 C   0  0
   -3.5101  -22.8978    0.0000 C   0  0
   -4.3176  -23.0735    0.0000 C   0  0
   -4.5678  -23.8592    0.0000 C   0  0
   -4.0113  -24.4699    0.0000 C   0  0
   -3.2016  -24.2897    0.0000 C   0  0
   -2.9552  -23.5042    0.0000 C   0  0
  7  8  1  0
 12 14  1  0
  2 16  1  0
 15 22  1  0
 21  2  1  0
  8  9  1  0
 15 16  2  0
  4  6  2  0
 16 17  1  0
  9 10  1  0
 17 18  2  0
 10  1  1  0
 18 19  1  0
  4  3  1  0
 19 20  2  0
 20 15  1  0
  2  3  2  0
  1 11  1  0
 21 22  2  0
  5  7  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
  4  5  1  0
 24 25  1  0
 11 13  2  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDS00095>
8.79588001734407

><pIC50 value against TTDR01156>
9.09691001300806

$$$$

  SciTegic01161211242D

 29 30  0  0  0  0            999 V2000
   -1.0650  -22.3446    0.0000 C   0  0
   -1.0669  -23.1684    0.0000 C   0  0
   -0.3544  -23.5819    0.0000 C   0  0
    0.3644  -23.1681    0.0000 C   0  0
    0.3589  -22.3369    0.0000 C   0  0
   -0.3530  -21.9315    0.0000 C   0  0
   -1.7808  -21.9321    0.0000 O   0  0
   -1.7827  -23.5809    0.0000 O   0  0
   -2.4990  -23.1682    0.0000 C   0  0
    1.0748  -21.9244    0.0000 C   0  0
    1.7889  -22.3359    0.0000 C   0  0
    2.5015  -21.9229    0.0000 C   0  0
    2.5015  -21.0973    0.0000 O   0  0
    3.9326  -21.9191    0.0000 C   0  0
    4.6456  -22.3355    0.0000 C   0  0
    5.3574  -21.9187    0.0000 C   0  0
    5.3575  -21.0923    0.0000 C   0  0
    4.6359  -20.6842    0.0000 C   0  0
    3.9276  -21.0991    0.0000 C   0  0
    6.0734  -20.6798    0.0000 C   0  0
    6.0734  -19.8548    0.0000 O   0  0
   -1.7808  -21.1072    0.0000 C   0  0
   -3.2105  -23.5806    0.0000 C   0  0
   -3.9264  -23.1680    0.0000 C   0  0
   -4.6406  -23.5811    0.0000 C   0  0
   -3.9271  -22.3430    0.0000 C   0  0
    3.2182  -22.3316    0.0000 N   0  0
    6.7865  -21.0947    0.0000 N   0  0
    7.5022  -20.6843    0.0000 O   0  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7 22  1  0
  2  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
  9 23  1  0
 23 24  1  0
 24 25  1  0
  1  2  2  0
 24 26  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
 20 28  1  0
 12 27  1  0
 27 14  1  0
 28 29  1  0
M  END

><pIC50 value against TTDS00095>
5.53760200210104

><pIC50 value against TTDR01156>
5.53760200210104

$$$$

          11280715212D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    8.6375    1.4208    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9250    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3542    1.8333    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2167    2.1458    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0542    0.6958    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9250    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10 14  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 13  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19 18  2  0     0  0
 19 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.09691001300806

><pIC50 value against TTDR01156>
5.09691001300806

$$$$

          11280715382D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.8833   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3625    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  3  1  0     0  0
  6  2  2  0     0  0
  7  4  2  0     0  0
  8  4  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11 14  1  0     0  0
 12  5  2  0     0  0
 13  3  2  0     0  0
 14 17  1  0     0  0
 15 10  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 19  2  0     0  0
 19 13  1  0     0  0
 18 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60554831917378

><pIC50 value against TTDR01156>
6.60554831917378

$$$$

          11280715252D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.2375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -1.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1958   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0083   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8083   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3625    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4583    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875    0.9750    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 10  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 18  1  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  5  1  0     0  0
 16  7  1  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 17  2  0     0  0
 25 16  2  0     0  0
  8  7  2  0     0  0
 25 24  1  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.04575749056067

><pIC50 value against TTDR01156>
7.04575749056067

$$$$

          11280715302D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -4.4958   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2833   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2833   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7708   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125    1.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7833   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0625   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000    0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3250    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250    1.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3250    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 13  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  1  1  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13 18  1  0     0  0
 14  9  2  0     0  0
 15 14  1  0     0  0
 16 24  1  0     0  0
 17 23  1  0     0  0
 18 22  2  0     0  0
 19 21  1  0     0  0
 20 11  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 16  1  0     0  0
 24 25  1  0     0  0
 25 14  1  0     0  0
  8  7  1  0     0  0
 12 15  2  0     0  0
 13 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDR01156>
7.52287874528034

$$$$

  CDK    9/16/09,9:49

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.6244   -5.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -6.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949   -6.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -5.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098   -4.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -5.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -5.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308   -6.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -6.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -5.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266   -4.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550   -4.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799   -5.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8835   -4.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084   -5.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622   -3.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6296   -5.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -3.9507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -7.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -7.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -7.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808   -6.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -7.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210   -8.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -7.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  5  1  2  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 22  2  0  0  0  0 
 11  6  1  0  0  0  0 
 10 23  1  0  0  0  0 
  1  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
  4 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  7  2  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 27 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.08301995267962

><pIC50 value against TTDR01156>
5.52578373592374

$$$$

          08180812472D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
    6.2235   -2.2555    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9407   -2.6656    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6534   -2.2555    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3705   -2.6656    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0832   -2.2555    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7958   -2.6656    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0832   -1.4305    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2180   -2.6704    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9306   -2.2555    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6479   -2.6704    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9306   -1.4305    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6479   -3.4954    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3604   -2.2555    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6479   -1.0204    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6479   -0.1954    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3604   -1.4305    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0730   -2.6704    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7903   -2.2555    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0730   -3.4954    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7903   -3.9055    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7857   -4.7316    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4975   -5.1464    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2157   -4.7315    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2130   -3.9022    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4960   -3.4959    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5029   -2.6704    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7903   -1.4305    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5029   -1.0204    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9306    0.2195    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3604    0.2195    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2201   -1.4305    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5029   -0.1954    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2201    0.2195    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7903    0.2195    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7903    1.0445    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9313    1.0445    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2158   -0.1925    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  5  1  0     0  0
  5  6  1  0     0  0
  5  7  2  0     0  0
 10 12  2  0     0  0
 18 26  2  0     0  0
 13 17  1  0     0  0
 18 27  1  0     0  0
  9 10  1  0     0  0
 27 28  1  0     0  0
 17 18  1  0     0  0
 15 29  1  1     0  0
 10 13  1  0     0  0
 15 30  1  0     0  0
 17 19  1  1     0  0
 28 31  1  1     0  0
  9  8  1  1     0  0
 28 32  1  0     0  0
 19 20  1  0     0  0
 32 33  1  1     0  0
 11 14  1  0     0  0
 32 34  1  0     0  0
 20 21  2  0     0  0
 34 35  2  0     0  0
 30 34  1  0     0  0
  9 11  1  0     0  0
 21 22  1  0     0  0
 14 15  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 14 16  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 31  1  1  0     0  0
 29 36  1  0     0  0
  1  2  2  0     0  0
 29 37  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.30102999566398

><pIC50 value against TTDR01156>
7

$$$$

          03140815512D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   10.7737  -13.4886    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7724  -14.3161    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4854  -14.7291    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2047  -14.3157    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2016  -13.4845    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4834  -13.0758    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0590  -13.0767    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0574  -14.7276    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3435  -14.3141    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3448  -13.4898    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9140  -13.0685    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6305  -13.4775    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3430  -13.0615    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0552  -13.4731    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7671  -13.0579    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7635  -12.2320    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0420  -11.8231    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3331  -12.2409    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4754  -11.8150    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1924  -12.2230    0.0000 N   0  0  0  0  0  0           0  0  0
   16.4702  -10.9900    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1977  -13.0480    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4860  -13.4603    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4908  -14.2846    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2083  -14.6934    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9225  -14.2720    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9142  -13.4491    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6238  -13.0284    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7805  -14.7049    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0250  -14.3737    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4765  -14.9900    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8931  -15.7021    0.0000 S   0  0  0  0  0  0           0  0  0
   15.6990  -15.5258    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  7 10  1  0     0  0
 19 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
  5 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  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
  1  2  2  0     0  0
 27 28  1  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
  1  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  2  0     0  0
 24 29  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.30102999566398

><pIC50 value against TTDR01156>
7.22184874961636

$$$$

  Mrv0541 04051115152D          

 16 17  0  0  0  0            999 V2000
    0.6058   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016   -0.3472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1510   -0.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    0.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4012    0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -0.1967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7788    0.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5424   -0.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -1.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932   -0.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    0.6059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5588    0.2383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 16  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3 15  1  0  0  0  0
 15  5  1  6  0  0  0
 16  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 16  6  1  6  0  0  0
 10  9  1  0  0  0  0
 16  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 15 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END

><pIC50 value against TTDS00095>
9.39794000867204

><pIC50 value against TTDR01156>
9.39794000867204

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
   -1.5083    1.8750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7958    2.2958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250    2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2250    3.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0750    1.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167    3.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6375    1.9083    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2208    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6500    2.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9333    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6375    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    2.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6375   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  1  6  1  6     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16 21  1  0     0  0
 17 12  1  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.85387196432176

><pIC50 value against TTDR01156>
8.85387196432176

$$$$

  SciTegic01161211242D

111114  0  0  0  0            999 V2000
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   30.3620  -15.6266    0.0000 O   0  0
   31.5960  -16.3472    0.0000 N   0  0
   32.0050  -17.0637    0.0000 O   0  0
 55 56  1  0
  3  4  1  0
 21 57  2  0
 28 29  1  0
 22 58  1  0
 14 15  1  0
 22 59  1  6
 28 30  1  0
 59 60  1  0
  7  8  1  0
 60 61  1  0
  9 31  2  0
 61 62  1  0
 15 16  1  0
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 10 32  1  6
 58 64  1  0
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 65 67  1  0
 16 17  1  0
 33 34  1  0
  8  9  1  0
 34 35  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
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 17 18  1  0
 70 71  1  0
 35 36  1  0
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  4  5  1  0
 71 73  2  0
 12 37  2  0
 72 74  1  0
 18 19  1  0
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 13 38  1  1
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 78 79  1  0
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 20 21  1  0
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 83 84  1  0
 84 85  1  0
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 42 43  2  0
 21 22  1  0
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 86 87  1  0
 87 88  1  0
 88 84  2  0
  5  6  1  0
 87 89  1  0
 15 45  2  0
 89 90  2  0
  1 23  1  0
 90 91  1  0
 16 46  1  6
 91 92  2  0
 11 12  1  0
 92 93  1  0
 46 47  1  0
 93 94  2  0
 94 89  1  0
 95 96  2  0
 23 24  2  0
 47 48  1  0
  1  2  1  0
 48 49  1  0
 23 25  1  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 99 95  1  0
 92 95  1  0
 49 50  1  0
 97100  1  0
 12 13  1  0
100101  1  0
 18 51  2  0
101102  1  0
  3 26  2  0
102103  1  0
 19 52  1  1
103104  1  0
  6  7  1  0
104105  1  0
 52 53  1  0
 65106  1  6
  6 27  2  0
105107  1  0
 53 54  1  0
107108  1  0
 13 14  1  0
108109  2  0
 54 55  1  0
108110  1  0
  7 28  1  1
110111  1  0
M  END

><pIC50 value against TTDS00095>
7.60205999132796

><pIC50 value against TTDR01156>
7.60205999132796

$$$$

  SciTegic10121214052D

 52 54  0  0  1  0            999 V2000
    0.7606    0.5985    0.0000 N   0  0
    3.6161    0.6317    0.0000 C   0  0
    4.7757   -0.0416    0.0000 N   0  0
    0.0499   -2.2736    0.0000 C   0  0
    2.1988   -0.9976    0.0000 N   0  0
    1.4631    1.0183    0.0000 C   0  0
    0.7606   -1.7998    0.0000 N   0  0
   -0.6691   -1.0267    0.0000 N   0  0
    3.9527   -0.1247    0.0000 C   0  0
   -0.6858    0.5818    0.0000 C   0  0
    2.1988   -1.8621    0.0000 C   0  0
    5.0418   -3.5081    0.0000 P   0  0
    0.0291    1.0058    0.0000 C   0  0  2  0  0  0
    2.1821    0.6193    0.0000 C   0  0  2  0  0  0
    4.9420    0.7689    0.0000 C   0  0
    4.2313    1.1722    0.0000 C   0  0
   -0.6691   -1.8497    0.0000 C   0  0  2  0  0  0
   -0.6733   -0.2162    0.0000 C   0  0
    2.8929    1.0350    0.0000 C   0  0
    1.4838   -2.2736    0.0000 C   0  0  2  0  0  0
    5.4409   -2.8098    0.0000 O   0  5
    5.0418   -4.3186    0.0000 O   0  0
    0.0374   -3.0966    0.0000 O   0  0
   -1.4048    0.9934    0.0000 O   0  0
    1.4506    1.8413    0.0000 O   0  0
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    5.7401   -3.9153    0.0000 O   0  0
    0.0167    1.8288    0.0000 C   0  0  2  0  0  0
   -1.3923   -0.6110    0.0000 C   0  0
    4.3393   -3.0966    0.0000 C   0  0
    6.2888   -1.1015    0.0000 K   0  3
    5.6652    1.1722    0.0000 C   0  0
    4.2313    2.0159    0.0000 C   0  0
   -1.3923   -2.2569    0.0000 C   0  0
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   -0.7065    2.2320    0.0000 C   0  0
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    5.3286   -1.4880    0.0000 C   0  0
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    2.1863   -3.5081    0.0000 C   0  0
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   -0.7065    3.0757    0.0000 C   0  0
   -2.0949   -1.8497    0.0000 C   0  0
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    0.0068    2.6537    0.0000 H   0  0
  2 19  1  0
  3  9  1  0
  4 17  1  0
  5 14  1  0
  6  1  1  0
  7 20  1  0
  8 18  1  0
  9  2  2  0
 10 13  1  0
 11  5  1  0
 12 31  1  0
 13  1  1  0
 14  6  1  0
 15 16  1  0
 16  2  1  0
 17  8  1  0
 18 10  1  0
 14 19  1  6
 20 11  1  0
 21 12  1  0
 22 12  2  0
 23  4  2  0
 24 10  2  0
 25  6  2  0
 26 11  2  0
 27  3  1  0
 28 12  1  0
 13 29  1  6
 30  8  1  0
 31 40  1  0
 33 15  2  0
 34 16  2  0
 17 35  1  1
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 37 29  1  0
 29 38  1  6
 39 27  1  0
 40 43  1  0
 41 36  1  0
 42 30  1  0
 43 41  1  0
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 45 44  2  0
 46 37  1  0
 47 42  1  0
 15  3  1  0
  4  7  1  0
 35 47  1  0
 45 33  1  0
 13 48  1  1
 14 49  1  1
 17 50  1  6
 20 51  1  1
 29 52  1  1
M  CHG  2  21  -1  32   1
M  END

><pIC50 value against TTDS00095>
6.74472749489669

><pIC50 value against TTDR01156>
6.74472749489669

$$$$

          11280714592D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.1333    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250    1.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8458    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.1833    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.1500    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  2  2  0     0  0
  7 17  1  0     0  0
  8  6  1  0     0  0
  9  3  2  0     0  0
 10  7  2  0     0  0
 11  3  1  0     0  0
 12  7  1  0     0  0
 13  1  2  0     0  0
 14 12  1  0     0  0
 15 13  1  0     0  0
 16 15  2  0     0  0
 17 19  1  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 16  6  1  0     0  0
  5  8  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.38721614328026

><pIC50 value against TTDR01156>
7.38721614328026

$$$$

          11280715152D 1   1.00000     0.00000     0

 42 45  0     1  0            999 V2000
   -2.7833   -0.2417    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4958   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0083   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4875   -1.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.2500   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750    0.4708    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.4250   -2.2042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2875   -0.2625    0.0000 C   0  0  2  0  0  0           0  0  0
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   -1.2250    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9000   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6625   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0208   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1958   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.9625    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
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   -5.1458   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1458   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.2125   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8542    0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9583   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.0375   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9708   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3750   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  7  1  0     0  0
  5  9  1  0     0  0
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  8  4  1  0     0  0
  9 12  1  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
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 13  2  2  0     0  0
 14  3  2  0     0  0
  7 15  1  1     0  0
 16 29  1  0     0  0
 17  8  2  0     0  0
 18  9  2  0     0  0
 11 19  1  1     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22  1  1  0     0  0
 23 15  1  0     0  0
 24 19  1  0     0  0
 25 21  1  0     0  0
 10 26  1  6     0  0
 27 22  1  0     0  0
 12 28  1  1     0  0
 29 34  1  0     0  0
 30 23  2  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 24  2  0     0  0
 34 36  1  0     0  0
 35 28  1  0     0  0
 36 35  1  0     0  0
 37 31  2  0     0  0
 38 32  2  0     0  0
 39 33  1  0     0  0
 40 30  1  0     0  0
 41 39  2  0     0  0
 42 37  1  0     0  0
 26 27  1  0     0  0
  5 11  1  0     0  0
 40 42  2  0     0  0
 41 38  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDR01156>
8.69897000433602

$$$$

          11280715472D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.1083   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4542   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1750   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750    2.1333    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10 16  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16 15  1  0     0  0
 17 13  2  0     0  0
 18 14  1  0     0  0
 19 18  2  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.82390874094432

><pIC50 value against TTDR01156>
5.82390874094432

$$$$

  SciTegic01161211233D

 26 28  0  0  0  0            999 V2000
    5.9994   -2.9442    0.0000 C   0  0
    5.7363   -3.7284    0.0000 C   0  0
    6.3982   -4.2212    0.0000 N   0  0
    7.0722   -3.7417    0.0000 C   0  0
    6.8222   -2.9559    0.0000 C   0  0
    5.5952   -2.2247    0.0000 C   0  0
    4.7702   -2.2140    0.0000 C   0  0
    4.3670   -1.4942    0.0000 C   0  0
    4.7877   -0.7853    0.0000 O   0  0
    3.5410   -1.4836    0.0000 C   0  0
    7.8062   -4.1173    0.0000 C   0  0
    8.4989   -3.6691    0.0000 C   0  0
    9.2334   -4.0449    0.0000 C   0  0
    9.2785   -4.8694    0.0000 O   0  0
    9.9294   -3.5972    0.0000 N   0  0
   10.6629   -3.9751    0.0000 O   0  0
    6.3895   -5.0461    0.0000 C   0  0
    2.3002   -2.1864    0.0000 C   0  0
    3.1241   -2.1938    0.0000 C   0  0
    3.1372   -0.7647    0.0000 C   0  0
    1.8920   -1.4633    0.0000 C   0  0
    2.3155   -0.7535    0.0000 C   0  0
    1.9126   -0.0341    0.0000 C   0  0
    1.0864   -0.0231    0.0000 C   0  0
    0.6647   -0.7376    0.0000 C   0  0
    1.0701   -1.4542    0.0000 C   0  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
 10 20  2  0
  3  4  1  0
 21 18  1  0
  4  5  2  0
 18 19  2  0
 19 10  1  0
  8  9  2  0
 22 20  1  0
  8 10  1  0
  5  1  1  0
 21 22  1  0
  4 11  1  0
 22 23  2  0
  1  2  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  1  6  1  0
 25 26  1  0
 26 21  2  0
M  END

><pIC50 value against TTDS00095>
5.74472749489669

><pIC50 value against TTDR01156>
5.74472749489669

$$$$

  CDK    12/20/10,14:45

 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.8750   -9.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -9.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875   -9.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458   -9.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -7.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0167   -9.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -8.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750  -10.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -9.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -9.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875  -10.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458  -10.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -9.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   -7.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625  -10.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4042   -8.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -8.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375   -9.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5875   -9.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -8.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667   -8.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -9.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -7.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5917  -10.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167   -7.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  2  2  0  0  0  0 
  5  7  1  0  0  0  0 
  6 14  2  0  0  0  0 
  7  9  2  0  0  0  0 
  8  1  2  0  0  0  0 
  9 21  1  0  0  0  0 
 10  3  1  0  0  0  0 
 11  6  1  0  0  0  0 
 12  3  2  0  0  0  0 
 13  4  1  0  0  0  0 
 14  4  1  0  0  0  0 
 15  5  2  0  0  0  0 
 16  8  1  0  0  0  0 
 17  5  1  0  0  0  0 
 18 10  1  0  0  0  0 
 19 10  2  0  0  0  0 
 20  1  1  0  0  0  0 
 21 24  1  0  0  0  0 
 22  2  1  0  0  0  0 
 23 19  1  0  0  0  0 
 24 18  2  0  0  0  0 
 25  8  1  0  0  0  0 
 26 17  1  0  0  0  0 
 13 16  2  0  0  0  0 
 21 23  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.92081875395237

><pIC50 value against TTDR01156>
7.15490195998574

$$$$

          03140815512D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -4.5485  -12.9805    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5497  -13.8081    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8367  -14.2210    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1173  -13.8076    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1205  -12.9764    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8387  -12.5677    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2633  -12.5686    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2648  -14.2196    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.9787  -13.8061    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9774  -12.9817    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4080  -12.5604    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6915  -12.9694    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9790  -12.5534    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2667  -12.9650    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4453  -12.5497    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417  -11.7238    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2800  -11.3149    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9889  -11.7327    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1535  -11.3068    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8706  -11.7148    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1483  -10.4818    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8758  -12.5398    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1641  -12.9522    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1689  -13.7765    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8866  -14.1854    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6008  -13.7640    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5925  -12.9410    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3021  -12.5203    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4589  -14.1943    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2582  -13.7842    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9698  -14.2002    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9655  -15.0262    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2435  -15.4343    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4651  -15.0159    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  7 10  1  0     0  0
 19 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
  5 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  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
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
  1  7  1  0     0  0
 29 30  2  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  2  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
  2  8  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 24 29  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.22184874961636

><pIC50 value against TTDR01156>
7

$$$$

  SciTegic01161211252D

 32 34  0  0  0  0            999 V2000
   13.5331   -1.7110    0.0000 N   0  0
   14.2495   -1.2977    0.0000 C   0  0
   14.2466   -0.4672    0.0000 N   0  0
   13.5313   -0.0580    0.0000 C   0  0
   12.8182   -1.2982    0.0000 C   0  0
   12.8206   -0.4726    0.0000 C   0  0
   12.1079   -0.0596    0.0000 C   0  0
   11.3924   -0.4711    0.0000 C   0  0
   11.3941   -1.2998    0.0000 C   0  0
   12.1074   -1.7090    0.0000 C   0  0
   10.6806   -1.7140    0.0000 O   0  0
    9.9652   -1.3032    0.0000 C   0  0
   10.6779   -0.0587    0.0000 O   0  0
    9.9635   -0.4713    0.0000 C   0  0
    9.2489   -0.0589    0.0000 C   0  0
    8.5345   -0.4716    0.0000 C   0  0
    7.8200   -0.0592    0.0000 C   0  0
    7.1056   -0.4718    0.0000 C   0  0
    6.3910   -0.0594    0.0000 C   0  0
    5.6766   -0.4721    0.0000 C   0  0
    5.6768   -1.2971    0.0000 O   0  0
    4.9621   -0.0597    0.0000 N   0  0
    4.2477   -0.4723    0.0000 O   0  0
   13.5277    0.7670    0.0000 N   0  0
   14.2404    1.1825    0.0000 C   0  0
   14.9561    0.7716    0.0000 C   0  0
   15.6683    1.1865    0.0000 C   0  0
   15.6652    2.0124    0.0000 C   0  0
   14.9440    2.4216    0.0000 C   0  0
   14.2347    2.0044    0.0000 C   0  0
   16.3844    0.7767    0.0000 C   0  0
   17.0958    0.3667    0.0000 C   0  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  4  6  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 10  5  2  0
 20 22  1  0
  1  2  2  0
 22 23  1  0
  9 11  1  0
  4 24  1  0
  5  1  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
  8 13  1  0
 27 28  2  0
  2  3  1  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
 30 25  1  0
  6  7  2  0
 27 31  1  0
 14 15  1  0
 31 32  3  0
M  END

><pIC50 value against TTDS00095>
8.34678748622466

><pIC50 value against TTDR01156>
7.89962945488244

$$$$

          11280715432D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -1.9208   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6583    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042    1.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3583   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292    0.1958    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.9083   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0708    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6 10  1  0     0  0
  7  4  2  0     0  0
  8  6  2  0     0  0
  9  3  1  0     0  0
 10 18  1  0     0  0
 11 13  1  0     0  0
 12  1  2  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17 14  2  0     0  0
 18 21  1  0     0  0
 19  9  2  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 19  1  0     0  0
 17  9  1  0     0  0
 23 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.49214412830417

><pIC50 value against TTDR01156>
5.13194363817696

$$$$

  CDK    9/16/09,9:45

 31 33  0  0  0  0  0  0  0  0999 V2000
   -5.4776   -3.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6857   -2.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6598   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4352   -1.7209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9424   -2.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9483   -1.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -1.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224   -0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484   -0.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7603   -3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2272   -4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5078   -5.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799   -5.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -5.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858   -4.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4200   -4.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -0.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0936   -0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6175   -0.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    0.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
  4  5  2  0  0  0  0 
  9 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 22  2  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  1  0  0  0  0 
  3  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  7  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 30  2  0  0  0  0 
  2  3  2  0  0  0  0 
 29 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.94692155651658

><pIC50 value against TTDR01156>
6.1681302257195

$$$$

  SciTegic06141115222D

 17 17  0  0  0  0            999 V2000
    2.2708   -6.7281    0.0000 C   0  0
    2.2713   -5.9003    0.0000 C   0  0
    2.9886   -5.4820    0.0000 C   0  0
    2.9829   -4.6524    0.0000 C   0  0
    3.7003   -4.2340    0.0000 C   0  0
    3.6985   -3.4023    0.0000 C   0  0
    1.5534   -7.1464    0.0000 O   0  0
    2.9938   -7.1392    0.0000 N   0  0
    4.4158   -2.9839    0.0000 S   0  3
    5.1349   -3.3973    0.0000 C   0  0
    5.1407   -4.2269    0.0000 C   0  0
    5.8575   -4.6363    0.0000 C   0  0
    6.5748   -4.2181    0.0000 C   0  0
    6.5754   -3.3901    0.0000 C   0  0
    5.8524   -2.9790    0.0000 C   0  0
    2.9959   -7.9714    0.0000 O   0  0
    4.4133   -2.1581    0.0000 O   0  5
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  1  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
  9 17  1  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDS00095>
5.11350927482752

><pIC50 value against TTDR01156>
5.11350927482752

$$$$

          11280715252D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -0.0250   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7208   -1.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7000   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1167   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542    0.0958    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  2  1  0     0  0
  6  8  2  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11 14  1  0     0  0
 12 13  1  0     0  0
 13 17  1  0     0  0
 14 12  2  0     0  0
 15  4  1  0     0  0
 16  6  1  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  2  0     0  0
 24 18  2  0     0  0
  5  7  2  0     0  0
  6 10  1  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.26760624017703

><pIC50 value against TTDR01156>
6.26760624017703

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 27  0     1  0            999 V2000
   13.8417  -16.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   13.3542  -15.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3542  -16.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5667  -15.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5667  -16.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6667  -16.0500    0.0000 C   0  0  2  0  0  0           0  0  0
   11.8542  -16.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6042  -14.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0000  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6125  -17.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125  -15.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8542  -15.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292  -15.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0792  -16.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0000  -14.4042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1417  -15.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792  -15.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1417  -16.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667  -15.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0792  -15.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9000  -16.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6625  -17.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0750  -18.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3125  -17.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9000  -18.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  1     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9 11  1  0     0  0
 10  3  2  0     0  0
 11 13  2  0     0  0
 12  4  2  0     0  0
 13 16  1  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16 12  1  0     0  0
 17  9  1  0     0  0
 18  7  1  0     0  0
 19 17  1  0     0  0
 20  6  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 23  2  0     0  0
  5  4  1  0     0  0
 18 16  2  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.60205999132796

><pIC50 value against TTDR01156>
6.60205999132796

$$$$

  SciTegic07111214012D

 27 27  0  0  0  0            999 V2000
    1.8727    1.7446    0.0000 C   0  0
    1.1560    1.3361    0.0000 C   0  0
    0.4438    1.7526    0.0000 C   0  0
    1.8773    2.5696    0.0000 O   0  0
    2.5849    1.3282    0.0000 N   0  0
    3.2994    1.7407    0.0000 O   0  0
   -2.9737    1.0171    0.0000 C   0  0
   -2.4850    1.6112    0.0000 N   0  0
   -1.7018    1.3519    0.0000 C   0  0
   -1.7064    0.5269    0.0000 C   0  0
   -2.4924    0.2763    0.0000 N   0  0
   -0.9851    1.7605    0.0000 C   0  0
   -0.2729    1.3440    0.0000 C   0  0
   -0.2775    0.5190    0.0000 C   0  0
   -0.9942    0.1105    0.0000 C   0  0
   -2.9092   -0.4356    0.0000 C   0  0
   -3.7342   -0.4306    0.0000 C   0  0
   -4.1510   -1.1426    0.0000 N   0  0
   -3.7020   -1.8347    0.0000 C   0  0
   -4.0770   -2.5696    0.0000 C   0  0
   -4.9760   -1.1376    0.0000 C   0  0
   -5.3928   -1.8496    0.0000 C   0  0
   -3.7981    1.0171    0.0000 C   0  0
   -4.2106    1.7316    0.0000 C   0  0
   -5.0356    1.7316    0.0000 C   0  0
   -5.4481    2.4461    0.0000 C   0  0
    5.4481    0.2591    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 19 20  1  0
 18 19  1  0
 21 22  1  0
 18 21  1  0
 17 18  1  0
 11 16  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  7 23  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.55284196865778

><pIC50 value against TTDR01156>
7.56863623584101

$$$$

  SciTegic10121214052D

 54 58  0  0  1  0            999 V2000
    4.1062    0.9281    0.0000 C   0  0
    4.9224    1.0151    0.0000 C   0  0
    0.1243   -0.2404    0.0000 C   0  0
    0.1367   -1.0732    0.0000 N   0  0
    5.0882    1.8355    0.0000 N   0  0
    1.5538   -0.2279    0.0000 N   0  0
    0.8494   -2.3038    0.0000 C   0  0
    0.8328    0.1823    0.0000 C   0  0  1  0  0  0
    2.9874   -1.0359    0.0000 N   0  0
    2.2665    0.1947    0.0000 C   0  0
    1.5662   -1.8936    0.0000 N   0  0
    2.9874   -1.8563    0.0000 C   0  0
    0.1367   -1.8936    0.0000 C   0  0  1  0  0  0
    2.9833   -0.2031    0.0000 C   0  0  2  0  0  0
    3.7664    1.6863    0.0000 C   0  0
    3.6960    0.2196    0.0000 C   0  0
    4.3755    2.2333    0.0000 C   0  0
    2.2665   -2.2541    0.0000 C   0  0  2  0  0  0
   -0.5967    0.1574    0.0000 O   0  0
    5.4818    0.4185    0.0000 C   0  0
    0.8494   -3.1366    0.0000 O   0  0
    2.2416    1.0151    0.0000 O   0  0
    3.6960   -2.2665    0.0000 O   0  0
    0.8204    1.0027    0.0000 C   0  0  2  0  0  0
    5.8215   -4.3672    0.0000 O   0  0
   -0.5925   -0.6506    0.0000 C   0  0
    5.8298   -3.5344    0.0000 C   0  0
    2.9874    1.9474    0.0000 C   0  0
   -0.5925   -2.3038    0.0000 C   0  0
    4.2056    3.0412    0.0000 C   0  0
    2.2416   -3.0869    0.0000 C   0  0
    6.2773    0.5925    0.0000 C   0  0
    5.2249   -0.3771    0.0000 C   0  0
    6.5508   -3.1366    0.0000 C   0  0
    5.1213   -3.1117    0.0000 C   0  0
    0.0994    1.4129    0.0000 C   0  0
    1.5289    1.4253    0.0000 C   0  0
    2.9708   -3.5095    0.0000 C   0  0
   -1.2927   -1.0732    0.0000 C   0  0
    4.4003   -3.5219    0.0000 C   0  0
    3.6794   -3.0993    0.0000 C   0  0
    2.8092    2.7429    0.0000 C   0  0
    7.2593   -3.5592    0.0000 C   0  0
   -1.2927   -1.8936    0.0000 C   0  0
    3.4183    3.3023    0.0000 C   0  0
    0.0912    2.2333    0.0000 C   0  0
    5.7801   -0.9862    0.0000 C   0  0
    6.8367   -0.0166    0.0000 C   0  0
    6.5880   -0.8121    0.0000 C   0  0
    1.5106    0.6527    0.0000 H   0  0
    0.1326   -2.7186    0.0000 H   0  0
    3.0289    0.6206    0.0000 H   0  0
    2.9287   -2.7462    0.0000 H   0  0
    0.8119    1.8277    0.0000 H   0  0
  2  1  2  0
  3  8  1  0
  4  3  1  0
  5  2  1  0
  6 10  1  0
  7 11  1  0
  8  6  1  0
  9 14  1  0
 10 14  1  0
 11 18  1  0
 12  9  1  0
 13  4  1  0
 14 16  1  6
 15  1  1  0
 16  1  1  0
 17 15  2  0
 18 12  1  0
 19  3  2  0
 20  2  1  0
 21  7  2  0
 22 10  2  0
 23 12  2  0
  8 24  1  6
 25 27  2  0
 26  4  1  0
 27 35  1  0
 28 15  1  0
 13 29  1  1
 30 17  1  0
 18 31  1  6
 32 20  1  0
 33 20  2  0
 34 27  1  0
 35 40  1  0
 36 24  1  0
 24 37  1  6
 38 31  1  0
 39 26  1  0
 40 41  1  0
 41 38  1  0
 42 28  2  0
 43 34  1  0
 44 39  1  0
 45 42  1  0
 46 36  1  0
 47 33  1  0
 48 32  2  0
 49 47  2  0
  5 17  1  0
 30 45  2  0
 48 49  1  0
  7 13  1  0
 44 29  1  0
  8 50  1  1
 13 51  1  6
 14 52  1  1
 18 53  1  1
 24 54  1  1
M  END

><pIC50 value against TTDS00095>
8.39794000867204

><pIC50 value against TTDR01156>
8.39794000867204

$$$$

  SciTegic01161211233D

 24 25  0  0  0  0            999 V2000
   17.8452  -12.5647    0.0000 C   0  0
   17.8475  -11.7408    0.0000 C   0  0
   17.1339  -11.3282    0.0000 C   0  0
   17.1350  -12.9787    0.0000 C   0  0
   24.2783  -12.9578    0.0000 C   0  0
   18.5598  -12.9778    0.0000 C   0  0
   19.2762  -12.5645    0.0000 C   0  0
   19.9922  -12.9743    0.0000 C   0  0
   20.7052  -12.5591    0.0000 N   0  0
   19.9954  -13.7993    0.0000 O   0  0
   21.4212  -12.9689    0.0000 C   0  0
   22.1341  -12.5537    0.0000 C   0  0
   22.8501  -12.9635    0.0000 C   0  0
   23.5630  -12.5483    0.0000 C   0  0
   24.2814  -13.7828    0.0000 C   0  0
   24.9974  -14.1927    0.0000 N   0  0
   23.5684  -14.1979    0.0000 O   0  0
   25.0004  -15.0177    0.0000 O   0  0
   16.4209  -12.5699    0.0000 C   0  0
   16.4186  -11.7415    0.0000 C   0  0
   15.7011  -11.3311    0.0000 C   0  0
   14.9854  -11.7480    0.0000 C   0  0
   14.9918  -12.5796    0.0000 C   0  0
   15.7099  -12.9862    0.0000 N   0  0
  1  6  1  0
 12 13  1  0
  3 20  2  0
 13 14  1  0
 14  5  1  0
  8  7  1  0
  6  7  2  0
  5 15  1  0
  1  2  2  0
 15 16  1  0
 19  4  2  0
 15 17  2  0
  8  9  1  0
 16 18  1  0
  4  1  1  0
  8 10  2  0
 19 20  1  0
 20 21  1  0
  9 11  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
M  END

><pIC50 value against TTDS00095>
8.53760200210104

><pIC50 value against TTDR01156>
8.60205999132796

$$$$

  SciTegic02131210002D

 32 33  0  0  0  0            999 V2000
    3.8375  -13.8250    0.0000 C   0  0
    4.5520  -13.4125    0.0000 C   0  0
    3.1230  -13.4125    0.0000 C   0  0
    2.4086  -13.8250    0.0000 N   0  0
    1.6937  -13.4127    0.0000 C   0  0
    1.6779  -12.5860    0.0000 C   0  0
    0.8885  -12.3461    0.0000 N   0  0
    0.4164  -13.0227    0.0000 N   0  0
    0.9141  -13.6807    0.0000 C   0  0
    5.2664  -13.8250    0.0000 C   0  0
    5.9809  -13.4125    0.0000 C   0  0
    6.6954  -13.8250    0.0000 C   0  0
    7.4099  -13.4125    0.0000 C   0  0
    8.1243  -13.8250    0.0000 C   0  0
    8.8388  -13.4125    0.0000 N   0  0
    8.1243  -14.6500    0.0000 O   0  0
    9.5533  -13.8250    0.0000 O   0  0
   -0.4084  -13.0386    0.0000 C   0  0
   -0.8071  -13.7608    0.0000 C   0  0
   -1.6306  -13.7727    0.0000 C   0  0
   -2.0292  -14.4941    0.0000 C   0  0
   -1.6030  -15.2015    0.0000 C   0  0
   -0.7739  -15.1829    0.0000 C   0  0
   -0.3791  -14.4610    0.0000 C   0  0
    3.1230  -12.5875    0.0000 O   0  0
   -2.8541  -14.5095    0.0000 C   0  0
   -3.2799  -13.8029    0.0000 N   0  0
   -3.9812  -13.8021    0.0000 N   0  3
   -4.7105  -13.7730    0.0000 N   0  5
   -0.3453  -15.8878    0.0000 N   0  0
    0.2500  -15.9125    0.0000 N   0  3
    0.9396  -15.9063    0.0000 N   0  5
 14 16  2  0
  7  8  1  0
 15 17  1  0
  8  9  1  0
  8 18  1  0
  9  5  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  2 10  1  0
 20 21  1  0
  5  6  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  1  3  1  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
  3 25  2  0
  1  2  1  0
 21 26  1  0
 12 13  1  0
 26 27  1  0
  3  4  1  0
 27 28  2  0
 13 14  1  0
 28 29  2  0
 23 30  1  0
 14 15  1  0
 30 31  2  0
  6  7  2  0
 31 32  2  0
M  CHG  4  28   1  29  -1  31   1  32  -1
M  END

><pIC50 value against TTDS00095>
7.00392634551473

><pIC50 value against TTDR01156>
6

$$$$

  SciTegic10121214052D

 47 49  0  0  1  0            999 V2000
    0.1038    0.3612    0.0000 C   0  0
    0.1163   -0.4608    0.0000 N   0  0
    2.9559    0.4068    0.0000 C   0  0  1  0  0  0
    2.9683   -0.4234    0.0000 N   0  0
    1.5361    0.3861    0.0000 N   0  0
    2.2460    0.8095    0.0000 C   0  0
    0.8262   -1.7062    0.0000 C   0  0
    0.8137    0.7971    0.0000 C   0  0  1  0  0  0
    1.5485   -1.2953    0.0000 N   0  0
    2.9683   -1.2496    0.0000 C   0  0
    0.1163   -1.2953    0.0000 C   0  0  1  0  0  0
    3.6782    0.8303    0.0000 C   0  0
    2.2460   -1.6564    0.0000 C   0  0  2  0  0  0
   -0.6185    0.7804    0.0000 O   0  0
    2.2335    1.6440    0.0000 O   0  0
    0.8262   -2.5324    0.0000 O   0  0
    4.4006    0.4234    0.0000 C   0  0
    3.6782   -1.6689    0.0000 O   0  0
    3.6658    1.6564    0.0000 O   0  0
    0.8013    1.6191    0.0000 C   0  0  2  0  0  0
    5.8079   -3.7612    0.0000 O   0  0
   -0.6185   -0.0498    0.0000 C   0  0
    5.8204   -2.9268    0.0000 C   0  0
    5.1105    0.8469    0.0000 C   0  0
   -0.6185   -1.7062    0.0000 C   0  0
    2.2335   -2.4784    0.0000 C   0  0
    6.5427   -2.5282    0.0000 C   0  0
    5.1105   -2.5158    0.0000 C   0  0
    0.0789    2.0176    0.0000 C   0  0
    1.5112    2.0425    0.0000 C   0  0
    5.0856    1.6772    0.0000 C   0  0
    5.8204    0.4484    0.0000 C   0  0
    2.9559   -2.8936    0.0000 C   0  0
   -1.3160   -0.4608    0.0000 C   0  0
    4.3881   -2.9143    0.0000 C   0  0
    3.6782   -2.4951    0.0000 C   0  0
    7.2526   -2.9434    0.0000 C   0  0
   -1.3160   -1.2953    0.0000 C   0  0
    0.0665    2.8479    0.0000 C   0  0
    6.5303    0.8718    0.0000 C   0  0
    5.7830    2.0923    0.0000 C   0  0
    6.5178    1.6938    0.0000 C   0  0
    3.7004    0.0514    0.0000 H   0  0
    0.1207    1.2447    0.0000 H   0  0
    0.1102   -2.1203    0.0000 H   0  0
    2.7815   -2.2840    0.0000 H   0  0
    0.7874    2.4440    0.0000 H   0  0
  2  1  1  0
  3  6  1  0
  4  3  1  0
  5  8  1  0
  6  5  1  0
  7 11  1  0
  8  1  1  0
  9  7  1  0
 10  4  1  0
 11  2  1  0
  3 12  1  1
 13  9  1  0
 14  1  2  0
 15  6  2  0
 16  7  2  0
 17 12  1  0
 18 10  2  0
 19 12  2  0
  8 20  1  6
 21 23  2  0
 22  2  1  0
 23 28  1  0
 24 17  1  0
 11 25  1  1
 13 26  1  6
 27 23  1  0
 28 35  1  0
 29 20  1  0
 20 30  1  6
 31 24  1  0
 32 24  2  0
 33 26  1  0
 34 22  1  0
 35 36  1  0
 36 33  1  0
 37 27  1  0
 38 34  1  0
 39 29  1  0
 40 32  1  0
 41 31  2  0
 42 40  2  0
 38 25  1  0
 10 13  1  0
 41 42  1  0
  3 43  1  6
  8 44  1  1
 11 45  1  6
 13 46  1  1
 20 47  1  1
M  END

><pIC50 value against TTDS00095>
6.59006687666871

><pIC50 value against TTDR01156>
6.59006687666871

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.4167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8667   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5875   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3042   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1208   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1167    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 17  1  0     0  0
  8  3  1  0     0  0
  9  6  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
 14  8  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 21  1  0     0  0
 18  8  2  0     0  0
 19 11  1  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
  5  3  2  0     0  0
 18 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.76955107862173

><pIC50 value against TTDR01156>
7.76955107862173

$$$$

          11280715322D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -1.5833    0.0958    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.5458   -0.9000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3750    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -1.4500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8833   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7958    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6208    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -1.2167    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  3  2  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 18  1  0     0  0
  9  5  1  0     0  0
 10  8  2  0     0  0
 11  8  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  4  2  0     0  0
 15 11  1  0     0  0
 16 13  2  0     0  0
 17 14  1  0     0  0
 18 22  1  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
 21 12  1  0     0  0
 22 24  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
  4  5  1  0     0  0
  9 20  2  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01156>
8

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   13.6677  -21.0658    0.0000 C   0  0
   13.6665  -21.8934    0.0000 C   0  0
   14.3794  -22.3064    0.0000 C   0  0
   15.0988  -21.8929    0.0000 C   0  0
   15.0956  -21.0618    0.0000 C   0  0
   14.3774  -20.6531    0.0000 C   0  0
   15.8081  -20.6458    0.0000 C   0  0
   16.5245  -21.0548    0.0000 C   0  0
   17.2370  -20.6386    0.0000 C   0  0
   17.9535  -21.0476    0.0000 N   0  0
   17.2329  -19.8138    0.0000 O   0  0
   18.6659  -20.6316    0.0000 O   0  0
   12.9514  -22.3049    0.0000 C   0  0
   12.2376  -21.8913    0.0000 N   0  0
   12.2436  -21.0614    0.0000 C   0  0
   11.5337  -20.6479    0.0000 C   0  0
   10.8163  -21.0559    0.0000 C   0  0
   10.8131  -21.8819    0.0000 C   0  0  2  0  0  0
   11.5275  -22.2999    0.0000 C   0  0
   10.0967  -22.2908    0.0000 C   0  0
    9.4469  -23.4589    0.0000 N   0  0
   10.1962  -23.1138    0.0000 C   0  0
    8.8871  -22.8528    0.0000 C   0  0
    9.2927  -22.1352    0.0000 C   0  0
    8.8740  -21.4273    0.0000 C   0  0
    8.0500  -21.4358    0.0000 C   0  0
    7.6464  -22.1581    0.0000 C   0  0
    8.0674  -22.8631    0.0000 C   0  0
   14.3781  -23.1314    0.0000 F   0  0
   10.9165  -23.5160    0.0000 C   0  0
   10.9283  -24.3409    0.0000 C   0  0
   11.6250  -23.0933    0.0000 C   0  0
   11.6234  -23.9250    0.0000 C   0  0
  8  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 18 20  1  6
 20 24  1  0
  9 10  1  0
  2  3  1  0
 23 21  1  0
 21 22  1  0
 22 20  2  0
  9 11  2  0
  5  6  2  0
 23 24  2  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
  2 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
  3 29  1  0
 14 15  1  0
 22 30  1  0
  5  7  1  0
 30 31  1  0
  3  4  2  0
 30 32  1  0
  7  8  2  0
 30 33  1  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01156>
7.31875876262441

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.2792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7250   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3333    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5167   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7 11  2  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10 13  1  0     0  0
 11 10  1  0     0  0
 12 10  2  0     0  0
 13 17  1  0     0  0
 14  2  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 20  1  0     0  0
 18  9  1  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 15  2  0     0  0
 25 23  2  0     0  0
  3  7  1  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
10.2076083105017

><pIC50 value against TTDR01156>
10.2076083105017

$$$$

  SciTegic10121214052D

 53 56  0  0  1  0            999 V2000
    3.8285    0.1122    0.0000 N   0  0
    6.6844    0.1455    0.0000 C   0  0
    7.8359   -0.5280    0.0000 N   0  0
    3.1094   -2.7602    0.0000 C   0  0
    5.2544   -1.4840    0.0000 N   0  0
    4.5311    0.5321    0.0000 C   0  0
    3.8285   -2.2863    0.0000 N   0  0
    2.3986   -1.5132    0.0000 N   0  0
    7.0128   -0.6111    0.0000 C   0  0
    2.3736    0.0956    0.0000 C   0  0
    5.2544   -2.3487    0.0000 C   0  0
    3.0928    0.5196    0.0000 C   0  0  2  0  0  0
    8.1102   -3.9948    0.0000 P   0  0
    5.2419    0.1330    0.0000 C   0  0  2  0  0  0
    8.0104    0.2826    0.0000 C   0  0
    7.2996    0.6859    0.0000 C   0  0
    2.3986   -2.3362    0.0000 C   0  0  2  0  0  0
    2.3861   -0.7108    0.0000 C   0  0
    5.9610    0.5487    0.0000 C   0  0
    4.5436   -2.7602    0.0000 C   0  0  2  0  0  0
    3.1052   -3.5833    0.0000 O   0  0
    8.1102   -4.8055    0.0000 O   0  0
    1.6586    0.5071    0.0000 O   0  0
    4.5144    1.3551    0.0000 O   0  0
    5.9777   -2.7602    0.0000 O   0  0
    8.3970   -1.1515    0.0000 O   0  0
    8.5093   -3.2965    0.0000 O   0  0
    8.8044   -4.4022    0.0000 O   0  0
    3.0845    1.3427    0.0000 C   0  0  2  0  0  0
    1.6753   -1.0974    0.0000 C   0  0
    7.3994   -3.5833    0.0000 C   0  0
    8.7296    0.6859    0.0000 C   0  0
    7.2996    1.5214    0.0000 C   0  0
    1.6753   -2.7436    0.0000 C   0  0
    4.5394   -3.5833    0.0000 C   0  0
    2.3612    1.7459    0.0000 C   0  0
    3.7953    1.7667    0.0000 C   0  0
    8.3970   -1.9746    0.0000 C   0  0
    9.5028   -3.9948    0.0000 C   0  0
    9.3199   -3.2840    0.0000 C   0  0
    6.6844   -3.9948    0.0000 C   0  0
    5.2544   -3.9948    0.0000 C   0  0
    0.9727   -1.5132    0.0000 C   0  0
    5.9777   -3.5833    0.0000 C   0  0
    8.0104    1.9413    0.0000 C   0  0
    8.7296    1.5214    0.0000 C   0  0
    2.3612    2.5815    0.0000 C   0  0
    0.9727   -2.3362    0.0000 C   0  0
    3.5748    1.1399    0.0000 H   0  0
    5.3028    0.9438    0.0000 H   0  0
    2.3656   -3.1944    0.0000 H   0  0
    5.1279   -3.4405    0.0000 H   0  0
    2.8381    2.2481    0.0000 H   0  0
  2 19  1  0
  3  9  1  0
  4 17  1  0
  5 14  1  0
  6  1  1  0
  7 20  1  0
  8 18  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13 31  1  0
 14  6  1  0
 15 16  1  0
 16  2  1  0
 17  8  1  0
 18 10  1  0
 14 19  1  6
 20 11  1  0
 21  4  2  0
 22 13  2  0
 23 10  2  0
 24  6  2  0
 25 11  2  0
 26  3  1  0
 27 13  1  0
 28 13  1  0
 12 29  1  6
 30  8  1  0
 31 41  1  0
 32 15  2  0
 33 16  2  0
 17 34  1  1
 20 35  1  6
 36 29  1  0
 29 37  1  6
 38 26  1  0
 39 28  1  0
 40 27  1  0
 41 44  1  0
 42 35  1  0
 43 30  1  0
 44 42  1  0
 45 33  1  0
 46 45  2  0
 47 36  1  0
 48 43  1  0
 15  3  1  0
  4  7  1  0
 34 48  1  0
 46 32  1  0
 12 49  1  1
 14 50  1  1
 17 51  1  6
 20 52  1  1
 29 53  1  1
M  END

><pIC50 value against TTDS00095>
6.34678748622466

><pIC50 value against TTDR01156>
6.34678748622466

$$$$

  SciTegic01161211252D

 30 32  0  0  0  0            999 V2000
   -2.1007    2.6719    0.0000 C   0  0
   -2.1018    1.8438    0.0000 C   0  0
   -1.3859    1.4328    0.0000 C   0  0
   -0.6684    1.8443    0.0000 C   0  0
   -0.6713    2.6754    0.0000 C   0  0
   -1.3877    3.0870    0.0000 C   0  0
    0.0478    1.4347    0.0000 N   0  0
    0.7626    1.8466    0.0000 C   0  0
    1.4747    1.4370    0.0000 C   0  0
    0.7613    2.6722    0.0000 O   0  0
    2.1864    1.8503    0.0000 C   0  0
    2.9000    1.4438    0.0000 C   0  0
    3.6136    1.8545    0.0000 C   0  0
    4.3271    1.4479    0.0000 C   0  0
    5.0414    1.8609    0.0000 C   0  0
    5.7582    1.4524    0.0000 C   0  0
    6.4683    1.8654    0.0000 N   0  0
    5.7608    0.6269    0.0000 O   0  0
    7.1852    1.4570    0.0000 O   0  0
   -2.8177    1.4337    0.0000 N   0  0
   -3.5960    1.7107    0.0000 N   0  0
   -4.0995    1.0575    0.0000 N   0  0
   -3.6377    0.3780    0.0000 C   0  0
   -2.8448    0.6073    0.0000 C   0  0
   -4.0533   -0.3319    0.0000 C   0  0
   -4.8775   -0.3221    0.0000 C   0  0
   -5.2972   -1.0311    0.0000 C   0  0
   -4.8896   -1.7491    0.0000 C   0  0
   -4.0621   -1.7535    0.0000 C   0  0
   -3.6503   -1.0439    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
M  END

><pIC50 value against TTDS00095>
8.33724216831843

><pIC50 value against TTDR01156>
7.60032627851896

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -2.7875   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6625   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6000   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    2.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7583    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625    1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6750    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8708    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2500   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  4  2  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11 16  1  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 21  2  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22  4  1  0     0  0
 23  6  1  0     0  0
 24 16  1  0     0  0
 25 22  2  0     0  0
 26 25  1  0     0  0
  6  2  1  0     0  0
 23 26  2  0     0  0
 18 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.61978875828839

><pIC50 value against TTDR01156>
7.61978875828839

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.7292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9000   -2.3417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3958   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083    0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01156>
7.82390874094432

$$$$

          11280715432D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
   -1.2458    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -1.1625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2458    1.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6708    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7667    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9167    0.4958    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4 10  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  9  2  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13 19  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
  4 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.96657624451305

><pIC50 value against TTDR01156>
5.18976748200492

$$$$

          11280715462D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    3.3042   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -0.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5792   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 11  2  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10 12  2  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14  8  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 15  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 19 17  2  0     0  0
  4 10  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.67778070526608

><pIC50 value against TTDR01156>
6.67778070526608

$$$$

          11280715472D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.5708   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    1.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8500    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    1.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2917    0.9875    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5792    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9875   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4 12  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  1  2  0     0  0
 12 17  1  0     0  0
 13 14  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  6  2  0     0  0
 17 20  1  0     0  0
 18  7  2  0     0  0
 19 15  1  0     0  0
 20 19  1  0     0  0
 21 22  2  0     0  0
 22 18  1  0     0  0
  6  8  1  0     0  0
 21 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDR01156>
5.55284196865778

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9667   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8500   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7292   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3792   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 33  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 23  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 13 31  1  1     0  0
 18 32  1  6     0  0
 33 38  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 25  1  0     0  0
 37 28  1  0     0  0
 38 42  1  0     0  0
 39 32  1  0     0  0
 40 27  1  0     0  0
 41 39  1  0     0  0
 42 41  1  0     0  0
 43 44  1  0     0  0
 44 30  2  0     0  0
 45 40  1  0     0  0
 46 34  1  0     0  0
 45 31  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.15490195998574

><pIC50 value against TTDR01156>
8.15490195998574

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    3.0167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8750   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0333   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8333   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4042   -1.7042    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  3  1  0     0  0
  7 15  1  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12 10  2  0     0  0
 13  9  1  0     0  0
 14 17  1  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17 20  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 21  1  0     0  0
 13  8  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.19382002601611

><pIC50 value against TTDR01156>
7.19382002601611

$$$$

          02180811102D 1   1.00000     0.00000     0

 78 83  0     1  0            999 V2000
   29.4278  -19.6994    0.0000 C   0  0  0  0  0  0           0  0  0
   29.4290  -18.8720    0.0000 N   0  0  0  0  0  0           0  0  0
   28.7141  -18.4592    0.0000 C   0  0  0  0  0  0           0  0  0
   28.7159  -20.1122    0.0000 N   0  0  0  0  0  0           0  0  0
   28.0006  -19.7031    0.0000 C   0  0  0  0  0  0           0  0  0
   27.9998  -18.8762    0.0000 C   0  0  3  0  0  0           0  0  0
   27.2845  -18.4653    0.0000 N   0  0  0  0  0  0           0  0  0
   26.5695  -18.8800    0.0000 C   0  0  0  0  0  0           0  0  0
   26.5742  -19.7100    0.0000 C   0  0  0  0  0  0           0  0  0
   27.2901  -20.1172    0.0000 N   0  0  0  0  0  0           0  0  0
   25.8534  -18.4703    0.0000 C   0  0  0  0  0  0           0  0  0
   25.1405  -18.8856    0.0000 N   0  0  0  0  0  0           0  0  0
   24.4245  -18.4758    0.0000 C   0  0  0  0  0  0           0  0  0
   24.4259  -17.6525    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7107  -17.2428    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9969  -17.6581    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0027  -18.4874    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7185  -18.8933    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2802  -17.2494    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2759  -16.4244    0.0000 O   0  0  0  0  0  0           0  0  0
   21.5679  -17.6656    0.0000 N   0  0  0  0  0  0           0  0  0
   20.8513  -17.2568    0.0000 C   0  0  1  0  0  0           0  0  0
   20.1390  -17.6731    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4224  -17.2643    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7101  -17.6805    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9935  -17.2717    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7144  -18.5055    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2812  -17.6880    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5646  -17.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8523  -17.6954    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1356  -17.2866    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4233  -17.7029    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7067  -17.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9944  -17.7103    0.0000 S   0  0  0  0  0  0           0  0  0
   30.1424  -20.1117    0.0000 N   0  0  0  0  0  0           0  0  0
   28.7122  -17.6342    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8470  -16.4318    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5573  -16.0137    0.0000 O   0  0  0  0  0  0           0  0  0
   20.1284  -16.0211    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1556  -15.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1568  -16.1398    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4419  -16.5527    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4437  -14.8997    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7284  -15.3088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7276  -16.1357    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0123  -16.5466    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2973  -16.1319    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3020  -15.3019    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0179  -14.8947    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5812  -16.5416    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1317  -16.1263    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8477  -16.5360    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8463  -17.3594    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5615  -17.7691    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2753  -17.3537    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2695  -16.5245    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5537  -16.1186    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9919  -17.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9963  -18.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7043  -17.3463    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4209  -17.7550    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1332  -17.3388    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8498  -17.7476    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5621  -17.3314    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2787  -17.7401    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5578  -16.5064    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9910  -17.3239    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7076  -17.7327    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4199  -17.3165    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1366  -17.7252    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8489  -17.3090    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5655  -17.7178    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2778  -17.3016    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.8702  -14.9001    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4400  -17.3777    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4252  -18.5800    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7149  -18.9982    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1438  -18.9907    0.0000 O   0  0  0  0  0  0           0  0  0
 18 13  1  0     0  0
 37 38  1  0     0  0
 37 39  2  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
 40 41  2  0     0  0
  4  1  1  0     0  0
 41 42  1  0     0  0
 42 45  1  0     0  0
 19 20  2  0     0  0
 44 43  2  0     0  0
 43 40  1  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 44 45  1  0     0  0
 10  5  1  0     0  0
 45 46  1  4     0  0
 21 22  1  0     0  0
 46 47  2  0     0  0
 47 48  1  0     0  0
 22 23  1  0     0  0
 48 49  2  0     0  0
 49 44  1  0     0  0
  8 11  1  0     0  0
 47 50  1  0     0  0
 23 24  1  0     0  0
 50 51  1  0     0  0
  2  3  1  0     0  0
 51 52  1  0     0  0
 24 25  1  0     0  0
 52 53  2  0     0  0
 11 12  1  0     0  0
 53 54  1  0     0  0
 25 26  1  0     0  0
 54 55  2  0     0  0
  5  6  1  0     0  0
 55 56  1  0     0  0
 25 27  2  0     0  0
 56 57  2  0     0  0
 57 52  1  0     0  0
 12 13  1  0     0  0
 55 58  1  0     0  0
 26 28  1  0     0  0
 58 59  2  0     0  0
  3  6  1  0     0  0
 58 60  1  0     0  0
 28 29  1  0     0  0
 60 61  1  0     0  0
 13 14  2  0     0  0
 61 62  1  0     0  0
 29 30  1  0     0  0
 62 63  1  0     0  0
  6  7  1  4     0  0
 63 64  1  0     0  0
 30 31  1  0     0  0
 64 65  1  0     0  0
 14 15  1  0     0  0
 64 66  2  0     0  0
 31 32  1  0     0  0
 65 67  1  0     0  0
  1  2  2  0     0  0
 67 68  1  0     0  0
 32 33  1  0     0  0
 68 69  1  0     0  0
 15 16  2  0     0  0
 69 70  1  0     0  0
 33 34  1  0     0  0
 70 71  1  0     0  0
  7  8  2  0     0  0
 71 72  1  0     0  0
  1 35  1  0     0  0
 72 73  1  0     0  0
 16 17  1  0     0  0
 40 74  1  0     0  0
  3 36  2  0     0  0
 42 75  2  0     0  0
  5  4  2  0     0  0
 61 76  1  1     0  0
 22 37  1  1     0  0
 17 18  2  0     0  0
 76 77  1  0     0  0
 76 78  2  0     0  0
 73 34  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.04575749056067

><pIC50 value against TTDR01156>
5.04575749056067

$$$$

  SciTegic10121214052D

 48 50  0  0  1  0            999 V2000
    0.0996    0.3570    0.0000 C   0  0
    0.1038   -0.4650    0.0000 N   0  0
    1.5235    0.3819    0.0000 N   0  0
    0.8219   -1.7103    0.0000 C   0  0
    0.8012    0.7928    0.0000 C   0  0  1  0  0  0
    2.9680   -0.4276    0.0000 N   0  0
    2.2416    0.8052    0.0000 C   0  0
    1.5360   -1.2993    0.0000 N   0  0
    2.9680   -1.2578    0.0000 C   0  0
    0.1038   -1.2993    0.0000 C   0  0  1  0  0  0
    2.9431    0.3985    0.0000 C   0  0  2  0  0  0
    2.2416   -1.6605    0.0000 C   0  0  2  0  0  0
    3.6737    0.8219    0.0000 C   0  0
   -0.6309    0.7721    0.0000 O   0  0
    4.3960    0.4193    0.0000 C   0  0
    0.8219   -2.5405    0.0000 O   0  0
    2.2209    1.6397    0.0000 O   0  0
    3.6737   -1.6730    0.0000 O   0  0
    4.4084   -0.4110    0.0000 O   0  0
    0.7887    1.6148    0.0000 C   0  0  2  0  0  0
    5.8074   -3.7651    0.0000 O   0  0
    5.0976    0.8426    0.0000 C   0  0
   -0.6184   -0.0540    0.0000 C   0  0
    5.8074   -2.9307    0.0000 C   0  0
    5.8281    0.4442    0.0000 C   0  0
   -0.6184   -1.7103    0.0000 C   0  0
    2.2209   -2.4824    0.0000 C   0  0
    6.5297   -2.5322    0.0000 C   0  0
    5.0976   -2.5198    0.0000 C   0  0
    0.0665    2.0132    0.0000 C   0  0
    1.4986    2.0381    0.0000 C   0  0
    5.8406   -0.3778    0.0000 C   0  0
    6.5297    0.8800    0.0000 C   0  0
    2.9431   -2.9016    0.0000 C   0  0
   -1.3283   -0.4650    0.0000 C   0  0
    4.3753   -2.9182    0.0000 C   0  0
    3.6655   -2.5031    0.0000 C   0  0
    7.2396   -2.9514    0.0000 C   0  0
   -1.3283   -1.2993    0.0000 C   0  0
    0.0623    2.8477    0.0000 C   0  0
    7.2520    0.4815    0.0000 C   0  0
    6.5628   -0.7763    0.0000 C   0  0
    7.2727   -0.3612    0.0000 C   0  0
    0.1076    1.2395    0.0000 H   0  0
    0.1028   -2.1243    0.0000 H   0  0
    3.0054    1.2211    0.0000 H   0  0
    2.7752   -2.2897    0.0000 H   0  0
    0.7749    2.4396    0.0000 H   0  0
  2  1  1  0
  3  5  1  0
  4 10  1  0
  5  1  1  0
  6 11  1  0
  7  3  1  0
  8  4  1  0
  9  6  1  0
 10  2  1  0
 11  7  1  0
 12  8  1  0
 11 13  1  6
 14  1  2  0
 15 13  1  0
 16  4  2  0
 17  7  2  0
 18  9  2  0
 19 15  2  0
  5 20  1  6
 21 24  2  0
 22 15  1  0
 23  2  1  0
 24 29  1  0
 25 22  1  0
 10 26  1  1
 12 27  1  6
 28 24  1  0
 29 36  1  0
 30 20  1  0
 20 31  1  6
 32 25  2  0
 33 25  1  0
 34 27  1  0
 35 23  1  0
 36 37  1  0
 37 34  1  0
 38 28  1  0
 39 35  1  0
 40 30  1  0
 41 33  2  0
 42 32  1  0
 43 41  1  0
 39 26  1  0
  9 12  1  0
 42 43  2  0
  5 44  1  1
 10 45  1  6
 11 46  1  1
 12 47  1  1
 20 48  1  1
M  END

><pIC50 value against TTDS00095>
6.3777859770337

><pIC50 value against TTDR01156>
6.3777859770337

$$$$

          11280715252D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    0.6417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0708   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.9958    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5917    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7750    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3042    0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7 17  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 11  1  0     0  0
 15  5  1  0     0  0
 16 18  1  0     0  0
 17 23  1  0     0  0
 18  9  2  0     0  0
 19  8  1  0     0  0
 20 12  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
  6  5  1  0     0  0
 16 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.36653154442041

><pIC50 value against TTDR01156>
8.36653154442041

$$$$

          11280715302D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    3.9375   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -1.8750    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0458    0.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8250   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4458   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8333   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1958   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4125   -2.1792    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 10  1  0     0  0
  5 11  2  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 12  1  0     0  0
 11  9  1  0     0  0
 12 16  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 14  2  0     0  0
 17  7  1  0     0  0
 18 22  1  0     0  0
 19 20  1  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 19  1  0     0  0
 23 11  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 28  1  0     0  0
 27 24  1  0     0  0
 28 23  2  0     0  0
 29 25  2  0     0  0
 30 29  1  0     0  0
 15 12  2  0     0  0
 21 26  2  0     0  0
 27 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.55595520408192

><pIC50 value against TTDR01156>
6.55595520408192

$$$$

          01230816042D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
   -2.7473  -19.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7484  -20.7857    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0336  -21.1985    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3172  -20.7852    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3200  -19.9547    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0354  -19.5455    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6071  -19.5395    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1089  -19.9493    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8218  -19.5341    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1120  -20.7743    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5378  -19.9439    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2508  -19.5287    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9668  -19.9385    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6797  -19.5233    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3957  -19.9331    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1086  -19.5179    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8246  -19.9277    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1055  -18.6929    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8277  -20.7527    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4632  -21.1976    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1757  -20.7831    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8900  -21.1943    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8911  -22.0202    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1720  -22.4331    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4606  -22.0195    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7449  -22.4298    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7423  -23.2548    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0265  -23.6650    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.4555  -23.6695    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0240  -24.4900    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3133  -23.2503    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5976  -23.6606    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6002  -24.4844    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1147  -24.8946    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8289  -24.4798    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8236  -23.6506    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1082  -23.2441    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5452  -24.8891    0.0000 O   0  0  0  0  0  0           0  0  0
 17 19  1  0     0  0
  4  5  1  0     0  0
  2 20  1  0     0  0
  8 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 27 29  2  0     0  0
  5  7  1  0     0  0
 28 30  1  6     0  0
 14 15  1  0     0  0
 28 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 15 16  1  0     0  0
 32 33  2  0     0  0
  7  8  1  0     0  0
 33 34  1  0     0  0
 16 17  1  0     0  0
 34 35  2  0     0  0
 35 36  1  0     0  0
 16 18  2  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
  8  9  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.43297363384094

><pIC50 value against TTDR01156>
6.68824613894425

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.4792   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -1.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6500   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6458    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    2.2083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.3667   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -0.2625    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  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01156>
7.82390874094432

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 27  0     1  0            999 V2000
    2.0042  -10.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5250  -10.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250  -11.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417  -10.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417  -11.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375  -10.8667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0250  -11.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -9.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8333  -10.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792  -12.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1208  -10.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000  -10.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500  -11.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333   -9.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6875  -10.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458  -10.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6875  -11.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2583  -10.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2500  -10.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667  -11.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292  -12.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417  -13.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792  -12.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667  -13.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  6     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9 11  1  0     0  0
 10  3  2  0     0  0
 11 13  2  0     0  0
 12  4  2  0     0  0
 13 16  1  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16 12  1  0     0  0
 17  9  1  0     0  0
 18  7  1  0     0  0
 19 17  1  0     0  0
 20  6  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 22  1  0     0  0
 24 21  2  0     0  0
 25 23  2  0     0  0
  5  4  1  0     0  0
 18 16  2  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.53610701101409

><pIC50 value against TTDR01156>
6.53610701101409

$$$$

          11280715382D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.9125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4333   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9875   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  3  1  0     0  0
 10 11  2  0     0  0
 11  8  1  0     0  0
 12  7  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 17  1  0     0  0
 16  6  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 10 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.82681373158773

><pIC50 value against TTDR01156>
6.82681373158773

$$$$

          11280715482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   14.5500   -6.5042    0.0000 N   0  0  3  0  0  0           0  0  0
   14.0625   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0625   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2792   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2792   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3750   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5625   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3167   -5.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3167   -7.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5625   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9917   -6.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8500   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8500   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4250   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7875   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3667   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6042   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0167   -7.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7792   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6042   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
 10  4  2  0     0  0
 11 16  1  0     0  0
 12 11  2  0     0  0
 13 11  1  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17  6  1  0     0  0
 18 14  1  0     0  0
 19 13  1  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  5  4  1  0     0  0
 15 14  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.39040559077478

><pIC50 value against TTDR01156>
6.39040559077478

$$$$

  CDK    9/16/09,9:57

 32 36  0  0  0  0  0  0  0  0999 V2000
   -4.2598  -23.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760  -22.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895  -23.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524  -23.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4306  -23.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561  -19.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549  -20.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693  -21.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853  -20.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824  -19.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675  -19.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1691  -21.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405  -21.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268  -20.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876  -21.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275  -19.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006  -20.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145  -21.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1156  -21.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968  -22.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6858  -21.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294  -22.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5403  -21.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520  -22.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5417  -23.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238  -23.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1621  -18.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766  -18.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745  -17.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587  -16.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436  -17.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492  -18.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 16  2  0  0  0  0 
  3  4  1  0  0  0  0 
 15 17  2  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11  6  1  0  0  0  0 
  1  2  1  0  0  0  0 
  8 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24  1  1  0  0  0  0 
  1 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  7 13  1  0  0  0  0 
  6  7  2  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 
  2  3  1  0  0  0  0 
 29 30  2  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
 11 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.95860731484177

><pIC50 value against TTDR01156>
6.95860731484177

$$$$

          11280715032D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.9667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1000   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -0.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125    0.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.6292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1000    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 18  2  0     0  0
 17  2  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
  2  4  1  0     0  0
 19 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.61978875828839

><pIC50 value against TTDR01156>
5.61978875828839

$$$$

          08180812482D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
   -1.1884   -0.0153    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6166    0.8079    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6178   -0.0190    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9033   -0.4316    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1902    0.8115    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9051    1.2204    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9035   -1.2562    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3321   -0.4307    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0459   -0.0179    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7602   -0.4296    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0452    0.8066    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4732   -0.0145    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1891   -0.4256    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1963   -1.2510    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4694   -1.6636    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7584   -1.2502    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9081    2.0487    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1904    2.4642    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1929    3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9123    3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6305    3.2830    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6244    2.4569    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9075   -1.6664    0.0000 N   0  0  3  0  0  0           0  0  0
   -7.6176   -1.2524    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.3301   -1.6615    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.3346   -2.4864    0.0000 N   0  0  3  0  0  0           0  0  0
   -7.6246   -2.9005    0.0000 C   0  0  2  0  0  0           0  0  0
   -6.9016   -2.4897    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6222   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.0517   -2.8963    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.7631   -2.4818    0.0000 O   0  0  0  0  0  0           0  0  0
   -9.0491   -3.7208    0.0000 O   0  0  0  0  0  0           0  0  0
  -10.4802   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  -11.1917   -2.4772    0.0000 C   0  0  0  0  0  0           0  0  0
  -11.1829   -1.6551    0.0000 C   0  0  0  0  0  0           0  0  0
  -11.8952   -1.2407    0.0000 C   0  0  0  0  0  0           0  0  0
  -12.6113   -1.6506    0.0000 C   0  0  0  0  0  0           0  0  0
  -12.6113   -2.4795    0.0000 C   0  0  0  0  0  0           0  0  0
  -11.8996   -2.8902    0.0000 C   0  0  0  0  0  0           0  0  0
 18 19  1  0     0  0
  1  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
  9 11  2  0     0  0
  5  6  2  0     0  0
 10 12  2  0     0  0
  6  2  1  0     0  0
 12 13  1  0     0  0
  3  4  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
 14 23  1  0     0  0
 13 14  2  0     0  0
 27 29  1  6     0  0
  4  7  1  0     0  0
 26 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  4  1  2  0     0  0
 30 32  2  0     0  0
 15 16  2  0     0  0
 31 33  1  0     0  0
 16 10  1  0     0  0
 33 34  1  0     0  0
  3  8  1  0     0  0
 34 35  2  0     0  0
  6 17  1  0     0  0
 35 36  1  0     0  0
  2  3  2  0     0  0
 36 37  2  0     0  0
 17 18  2  0     0  0
 37 38  1  0     0  0
  8  9  1  0     0  0
 38 39  2  0     0  0
 39 34  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.22914798835786

><pIC50 value against TTDR01156>
6.19382002601611

$$$$

  SciTegic01161211233D

 23 24  0  0  0  0            999 V2000
    4.8698   -4.1899    0.0000 C   0  0
    4.6067   -4.9741    0.0000 C   0  0
    5.2686   -5.4667    0.0000 N   0  0
    5.9426   -4.9873    0.0000 C   0  0
    5.6926   -4.2015    0.0000 C   0  0
    4.4656   -3.4705    0.0000 C   0  0
    3.6407   -3.4597    0.0000 C   0  0
    3.2375   -2.7399    0.0000 C   0  0
    3.6583   -2.0310    0.0000 O   0  0
    2.4116   -2.7293    0.0000 C   0  0
    6.6765   -5.3629    0.0000 C   0  0
    7.3691   -4.9147    0.0000 C   0  0
    8.1036   -5.2905    0.0000 C   0  0
    8.1487   -6.1149    0.0000 O   0  0
    8.7996   -4.8428    0.0000 N   0  0
    9.5330   -5.2206    0.0000 O   0  0
    5.2599   -6.2917    0.0000 C   0  0
    2.0109   -2.0096    0.0000 C   0  0
    1.1857   -1.9986    0.0000 C   0  0
    0.7627   -2.7091    0.0000 C   0  0
    1.1709   -3.4321    0.0000 C   0  0
    1.9947   -3.4395    0.0000 C   0  0
    0.7828   -1.2787    0.0000 Br  0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 19 23  1  0
M  END

><pIC50 value against TTDS00095>
5.95860731484178

><pIC50 value against TTDR01156>
5.95860731484178

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -4.5958   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6292   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9125   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2458   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0125   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0750   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4542   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 14  1  0     0  0
 12 23  1  0     0  0
 13 21  1  0     0  0
 14 18  2  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25 26  1  0     0  0
 26 22  2  0     0  0
  3  4  1  0     0  0
 20 25  2  0     0  0
 15 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.27572413039921

><pIC50 value against TTDR01156>
7.27572413039921

$$$$

  CDK    12/20/10,14:45

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.5417  -25.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3375  -25.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375  -26.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500  -25.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292  -24.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208  -24.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7417  -23.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333  -23.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5333  -24.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2875  -26.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3333  -24.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3333  -24.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1583  -24.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5375  -25.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5083  -23.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6208  -24.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292  -25.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250  -27.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458  -23.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792  -24.1583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6250  -25.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3708  -25.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542  -26.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0458  -24.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6208  -26.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9958  -23.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000  -26.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9042  -24.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7625  -24.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1917  -24.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4750  -24.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2792  -27.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3 10  1  0  0  0  0 
  4  3  1  0  0  0  0 
  5 12  1  0  0  0  0 
  6 15  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8  5  1  0  0  0  0 
  9 14  1  0  0  0  0 
 10  1  1  0  0  0  0 
 11 16  1  1  0  0  0 
 12  2  1  0  0  0  0 
 13 11  1  0  0  0  0 
 14  4  1  0  0  0  0 
 15  8  1  0  0  0  0 
 16 28  1  0  0  0  0 
 17  2  2  0  0  0  0 
 18  3  2  0  0  0  0 
 19  8  2  0  0  0  0 
 20  9  2  0  0  0  0 
 21 16  2  0  0  0  0 
 22  1  1  0  0  0  0 
 23 10  1  0  0  0  0 
 12 24  1  6  0  0  0 
 25 22  1  0  0  0  0 
 15 26  1  1  0  0  0 
 14 27  1  6  0  0  0 
 28 30  1  0  0  0  0 
 29 24  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 29  1  0  0  0  0 
 10 32  1  6  0  0  0 
 25 23  1  0  0  0  0 
  9  6  1  0  0  0  0 
 13  7  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.72124639904717

><pIC50 value against TTDR01156>
6.32790214206428

$$$$

  SciTegic01161211252D

 30 32  0  0  0  0            999 V2000
   -2.1223  -24.3291    0.0000 C   0  0
   -2.1234  -25.1565    0.0000 C   0  0
   -1.4086  -25.5694    0.0000 C   0  0
   -0.6922  -25.1560    0.0000 C   0  0
   -0.6950  -24.3255    0.0000 C   0  0
   -1.4104  -23.9164    0.0000 C   0  0
    0.0230  -25.5674    0.0000 N   0  0
    0.7368  -25.1538    0.0000 C   0  0
    1.4519  -25.5652    0.0000 C   0  0
    0.7355  -24.3288    0.0000 O   0  0
    2.1625  -25.1500    0.0000 C   0  0
    2.8750  -25.5583    0.0000 C   0  0
    3.5875  -25.1458    0.0000 C   0  0
    4.3000  -25.5542    0.0000 C   0  0
    5.0131  -25.1394    0.0000 C   0  0
    5.7289  -25.5496    0.0000 C   0  0
    6.4421  -25.1348    0.0000 N   0  0
    5.7316  -26.3746    0.0000 O   0  0
    7.1579  -25.5450    0.0000 O   0  0
   -2.8382  -25.5684    0.0000 C   0  0
   -3.6157  -25.2903    0.0000 N   0  0
   -4.1213  -25.9421    0.0000 N   0  0
   -3.6576  -26.6245    0.0000 N   0  0
   -2.8654  -26.3943    0.0000 C   0  0
   -4.0750  -27.3333    0.0000 C   0  0
   -4.8985  -27.3243    0.0000 C   0  0
   -5.3157  -28.0290    0.0000 C   0  0
   -4.9141  -28.7473    0.0000 C   0  0
   -4.0906  -28.7563    0.0000 C   0  0
   -3.6688  -28.0471    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
 25 26  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00095>
8.06550154875643

><pIC50 value against TTDR01156>
7.56066730616974

$$$$

  SciTegic01161211242D

 32 34  0  0  0  0            999 V2000
   -1.2317  -18.5541    0.0000 C   0  0
   -1.2336  -19.3785    0.0000 C   0  0
   -0.5201  -19.7943    0.0000 C   0  0
    0.1997  -19.3782    0.0000 C   0  0
    0.1943  -18.5464    0.0000 C   0  0
   -0.5186  -18.1429    0.0000 C   0  0
   -1.9485  -18.1434    0.0000 O   0  0
   -1.9504  -19.7933    0.0000 O   0  0
    0.9112  -18.1357    0.0000 C   0  0
    1.6222  -18.5454    0.0000 C   0  0
    2.3358  -18.1342    0.0000 C   0  0
    2.3358  -17.3081    0.0000 O   0  0
    3.7690  -18.1304    0.0000 C   0  0
    4.4830  -18.5451    0.0000 C   0  0
    5.1958  -18.1300    0.0000 C   0  0
    5.1959  -17.3031    0.0000 C   0  0
    4.4733  -16.8926    0.0000 C   0  0
    3.7640  -17.3099    0.0000 C   0  0
    5.9129  -16.8884    0.0000 C   0  0
    5.9129  -16.0628    0.0000 O   0  0
   -2.6656  -19.3778    0.0000 C   0  0
   -3.3815  -19.7921    0.0000 C   0  0
   -4.0922  -19.3740    0.0000 C   0  0
   -4.8034  -19.7875    0.0000 C   0  0
   -4.8045  -20.6139    0.0000 C   0  0
   -4.0886  -21.0250    0.0000 C   0  0
   -3.3761  -20.6132    0.0000 C   0  0
   -2.6637  -18.5547    0.0000 C   0  0
   -5.5157  -21.0249    0.0000 Cl  0  0
    3.0534  -18.5411    0.0000 N   0  0
    6.6242  -17.3063    0.0000 N   0  0
    7.3391  -16.8946    0.0000 O   0  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
  8 21  1  0
  1  2  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
  3  4  2  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 27 22  1  0
  1  7  1  0
  7 28  1  0
  2  8  1  0
 25 29  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 19 31  1  0
 11 30  1  0
 30 13  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00095>
5.85387196432176

><pIC50 value against TTDR01156>
5.85387196432176

$$$$

          11280715292D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   -0.4708   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2500   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625   -2.8625    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2000   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  8  1  0     0  0
  6  3  2  0     0  0
  7  5  2  0     0  0
  8 16  1  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
 11  1  1  0     0  0
 12 11  2  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 19  1  0     0  0
 17  9  1  0     0  0
 18 13  1  0     0  0
 19 20  1  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 21  1  0     0  0
 23 14  2  0     0  0
 24 23  1  0     0  0
 15  9  2  0     0  0
 17 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.24412514432751

><pIC50 value against TTDR01156>
5.22914798835786

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   12.2417    2.2083    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7542    2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7542    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0667    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0125    3.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0167    0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8292    3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    3.8583    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5417    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4792    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3042    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7167    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7125    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5375    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5417    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9542    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  9  1  0     0  0
  9 13  2  0     0  0
 10  4  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
  5  4  1  0     0  0
 18 15  2  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.75202673363819

><pIC50 value against TTDR01156>
6.75202673363819

$$$$

          11280715372D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
    1.4375    0.8708    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4750    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1417   -1.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -0.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4750   -1.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4125   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    0.8833    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4750   -1.1792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9875   -1.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0500   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -0.5417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8917   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1875    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0500   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -1.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4375    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  7  1  0     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
 12  9  1  1     0  0
 10 15  1  0     0  0
 11  1  1  0     0  0
 12 16  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16 30  1  0     0  0
 17  2  2  0     0  0
 18  3  2  0     0  0
 19  7  1  0     0  0
 20  8  2  0     0  0
 21 10  2  0     0  0
 13 22  1  1     0  0
 23 16  2  0     0  0
 24  1  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 27 11  1  0     0  0
 28 24  1  0     0  0
 15 29  1  1     0  0
 30 36  1  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33 25  2  0     0  0
 34 25  1  0     0  0
 35 29  1  0     0  0
 36 37  1  0     0  0
 37 35  1  0     0  0
 38 31  1  0     0  0
 39 32  2  0     0  0
 40 33  1  0     0  0
 41 34  2  0     0  0
 42 39  1  0     0  0
 43 41  1  0     0  0
 27 28  1  0     0  0
  5 13  1  0     0  0
 40 43  2  0     0  0
 42 38  2  0     0  0
 14  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.39794000867204

><pIC50 value against TTDR01156>
8.39794000867204

$$$$

  SciTegic04151115542D

 41 44  0  0  0  0            999 V2000
   13.4611  -10.5791    0.0000 C   0  0
   13.4599  -11.4065    0.0000 C   0  0
   14.1747  -11.8194    0.0000 C   0  0
   14.8912  -11.4060    0.0000 C   0  0
   14.8883  -10.5755    0.0000 C   0  0
   14.1729  -10.1664    0.0000 C   0  0
   15.6012  -10.1603    0.0000 C   0  0
   16.3172  -10.5701    0.0000 C   0  0
   17.0302  -10.1549    0.0000 C   0  0
   17.7462  -10.5647    0.0000 N   0  0
   17.0270   -9.3299    0.0000 O   0  0
   18.4591  -10.1495    0.0000 C   0  0
   19.1711  -10.5611    0.0000 C   0  0
   19.8835  -10.1466    0.0000 C   0  0
   19.8808   -9.3207    0.0000 C   0  0
   19.1598   -8.9111    0.0000 C   0  0
   18.4503   -9.3280    0.0000 C   0  0
   19.1722  -11.3861    0.0000 N   0  0
   12.7451  -11.8184    0.0000 C   0  0
   12.0310  -11.4054    0.0000 C   0  0
   11.3162  -11.8173    0.0000 N   0  0
   12.0316  -10.5804    0.0000 O   0  0
   12.7445  -12.6434    0.0000 N   0  0
   13.4586  -13.0565    0.0000 C   0  0
   13.4580  -13.8815    0.0000 C   0  0
   14.1721  -14.2946    0.0000 C   0  0
   14.1727  -15.1174    0.0000 C   0  0
   14.8827  -15.5303    0.0000 C   0  0
   15.5999  -15.1219    0.0000 O   0  0
   15.6025  -14.2960    0.0000 C   0  0
   14.8880  -13.8784    0.0000 C   0  0
   10.6020  -11.4042    0.0000 C   0  0
   10.6075  -10.5782    0.0000 C   0  0
    9.8942  -10.1652    0.0000 C   0  0
    9.1784  -10.5772    0.0000 C   0  0
    9.1804  -11.4065    0.0000 C   0  0
    9.8943  -11.8158    0.0000 C   0  0
    8.4637  -10.1651    0.0000 C   0  0
    8.4633   -9.3401    0.0000 F   0  0
    7.7495  -10.5780    0.0000 F   0  0
    7.7458   -9.7500    0.0000 F   0  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  2  0
  9 11  2  0
 19 23  1  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 26 27  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  3  4  2  0
 21 32  1  0
 15 16  1  0
 32 33  2  0
  7  8  2  0
 33 34  1  0
 16 17  2  0
 34 35  2  0
 17 12  1  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
 13 18  1  0
 35 38  1  0
  8  9  1  0
 38 39  1  0
  2 19  1  0
 38 40  1  0
  4  5  1  0
 38 41  1  0
M  END

><pIC50 value against TTDS00095>
6.69897000433602

><pIC50 value against TTDR01156>
6.09691001300806

$$$$

  CDK    9/16/09,10:5

 25 26  0  0  0  0  0  0  0  0999 V2000
   17.4152   -2.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4141   -3.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1289   -3.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8453   -3.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8425   -2.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1271   -2.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5554   -2.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2714   -2.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9843   -2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7003   -2.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9812   -1.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4133   -2.1370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6993   -3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6986   -4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9838   -5.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2697   -4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549   -5.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395   -4.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1331   -5.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1259   -5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8433   -6.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5547   -5.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4091   -6.2774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060   -7.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6961   -5.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
  2 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  CHG  1  23   1
M  CHG  1  25  -1
M  END

><pIC50 value against TTDS00095>
6.10237290870956

><pIC50 value against TTDR01156>
5.57348873863543

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    6.1125   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8250   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -1.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4000   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8250   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5292    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -1.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2542   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417    1.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1125   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5 13  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  3  1  0     0  0
 13 15  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 17 10  2  0     0  0
 18  4  2  0     0  0
 19  9  2  0     0  0
 20 12  1  0     0  0
 21 12  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 18  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 24  2  0     0  0
 15 17  1  0     0  0
 19 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.09691001300806

><pIC50 value against TTDR01156>
5.09691001300806

$$$$

          11280715212D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   -5.5458   -6.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.8333   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375    1.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6042    1.9000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6750   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3958   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    1.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  3  0     0  0
  3 20  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8 15  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 14  1  0     0  0
 12  2  1  0     0  0
 13 17  1  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16  9  1  0     0  0
 17 10  2  0     0  0
 18  7  1  0     0  0
 19 13  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 25  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 11  5  2  0     0  0
 13 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.04575749056067

><pIC50 value against TTDR01156>
8.04575749056067

$$$$

  SciTegic05161214222D

 36 40  0  0  0  0            999 V2000
   -2.0378    1.3848    0.0000 C   0  0
   -1.3213    1.7981    0.0000 C   0  0
   -1.3242    2.6287    0.0000 C   0  0
   -2.0396    3.0378    0.0000 C   0  0
   -2.7526    1.7977    0.0000 C   0  0
   -2.7513    2.6266    0.0000 C   0  0
   -3.5393    2.8839    0.0000 O   0  0
   -4.0276    2.2140    0.0000 C   0  0
   -3.5413    1.5428    0.0000 O   0  0
   -0.6113    3.0439    0.0000 C   0  0
    0.1047    2.6341    0.0000 N   0  0
    0.8177    3.0492    0.0000 C   0  0
    1.5337    2.6394    0.0000 C   0  0
    1.5337    1.8156    0.0000 C   0  0
    2.2488    1.4059    0.0000 C   0  0
    2.9627    1.8211    0.0000 C   0  0
    2.9570    2.6504    0.0000 C   0  0
    2.2412    3.0563    0.0000 C   0  0
    3.6793    1.4122    0.0000 C   0  0
    3.6835    0.5873    0.0000 O   0  0
    4.3917    1.8284    0.0000 N   0  0
    5.1082    1.4195    0.0000 C   0  0
    5.1098    0.5948    0.0000 C   0  0
    5.8255    0.1860    0.0000 C   0  0
    6.5388    0.6022    0.0000 C   0  0
    6.5319    1.4314    0.0000 C   0  0
    5.8157    1.8365    0.0000 C   0  0
    5.8083    2.6614    0.0000 N   0  0
    0.1079    1.8091    0.0000 C   0  0
    0.8239    1.3993    0.0000 C   0  0
    0.8270    0.5743    0.0000 O   0  0
    5.8277   -0.6365    0.0000 C   0  0
    5.1625   -1.1246    0.0000 S   0  0
    5.4211   -1.9080    0.0000 C   0  0
    6.2461   -1.9042    0.0000 C   0  0
    6.4973   -1.1184    0.0000 C   0  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 16 19  1  0
  9  5  1  0
 19 20  2  0
  4  6  1  0
 19 21  1  0
  3 10  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
  1  2  2  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
  5  1  1  0
 26 27  2  0
 27 22  1  0
 12 13  1  0
 27 28  1  0
  2  3  1  0
 11 29  1  0
 13 14  2  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 32  2  0
 24 32  1  0
M  END

><pIC50 value against TTDS00095>
7.22184874961636

><pIC50 value against TTDR01156>
6.13076828026902

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    8.3000    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4000   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500    0.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6625    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8542   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -1.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0042    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -0.6750    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
    2.5292    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6 13  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  8  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 11  2  0     0  0
 16 10  1  0     0  0
 17 22  1  0     0  0
 18  5  1  0     0  0
 19 18  1  0     0  0
 20  3  2  0     0  0
 21  8  2  0     0  0
 22 19  1  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
 29 27  1  0     0  0
 16 14  2  0     0  0
 26 21  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.36653154442041

><pIC50 value against TTDR01156>
5.36653154442041

$$$$

          11280715422D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -2.4958   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3583   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542    1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7833   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792    0.4458    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3667    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9000   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6208   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4 12  1  0     0  0
  5 11  1  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  2  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  1  2  0     0  0
 12 17  1  0     0  0
 13 14  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  6  2  0     0  0
 17 20  1  0     0  0
 18  7  2  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  8  6  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.95860731484178

><pIC50 value against TTDR01156>
5.95860731484178

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    0.9637    0.6106    0.0000 N   0  0
    3.8175    0.6314    0.0000 C   0  0
    4.9764   -0.0416    0.0000 N   0  0
    0.2410   -2.2598    0.0000 C   0  0
    2.3844   -0.9969    0.0000 N   0  0
    1.6616    1.0177    0.0000 C   0  0
    0.9637   -1.7862    0.0000 N   0  0
   -0.4694   -1.0136    0.0000 N   0  0
    4.1540   -0.1246    0.0000 C   0  0
   -0.4818    0.5940    0.0000 C   0  0
    2.3844   -1.8485    0.0000 C   0  0
    0.2243    1.0177    0.0000 C   0  0  2  0  0  0
    2.3719    0.6189    0.0000 C   0  0  2  0  0  0
    5.1385    0.7809    0.0000 C   0  0
    4.4281    1.1839    0.0000 C   0  0
   -0.4694   -1.8485    0.0000 C   0  0  2  0  0  0
   -0.4818   -0.2119    0.0000 C   0  0
    3.0947    1.0343    0.0000 C   0  0
    1.6741   -2.2598    0.0000 C   0  0  2  0  0  0
    0.2410   -3.0823    0.0000 O   0  0
    5.2257   -3.4810    0.0000 C   0  0
   -1.2046    1.0052    0.0000 O   0  0
    1.6491    1.8526    0.0000 O   0  0
    3.1072   -2.2598    0.0000 O   0  0
    5.2215   -4.2869    0.0000 O   0  0
    5.5248   -0.6522    0.0000 O   0  0
    0.2243    1.8402    0.0000 C   0  0  2  0  0  0
    4.4780   -3.0449    0.0000 S   0  0
   -1.1839   -0.5982    0.0000 C   0  0
    5.8612    1.1839    0.0000 C   0  0
    4.4281    2.0188    0.0000 C   0  0
   -1.1839   -2.2431    0.0000 C   0  0
    1.6616   -3.0823    0.0000 C   0  0
    5.9235   -3.0781    0.0000 C   0  0
    3.8175   -3.4935    0.0000 C   0  0
   -0.4985    2.2431    0.0000 C   0  0
    0.9264    2.2639    0.0000 C   0  0
    5.5248   -1.4830    0.0000 C   0  0
    2.3844   -3.4935    0.0000 C   0  0
    3.1072   -3.0823    0.0000 C   0  0
   -1.9025   -1.0136    0.0000 C   0  0
    5.1385    2.4259    0.0000 C   0  0
    5.8612    2.0188    0.0000 C   0  0
   -0.5067    3.0739    0.0000 C   0  0
   -1.9025   -1.8485    0.0000 C   0  0
    0.7782    1.6980    0.0000 H   0  0
    2.6660    1.4898    0.0000 H   0  0
   -0.5244   -2.6991    0.0000 H   0  0
    2.2733   -2.9363    0.0000 H   0  0
    0.3286    2.6706    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 28  1  0
 22 10  2  0
 23  6  2  0
 24 11  2  0
 25 21  2  0
 26  3  1  0
 12 27  1  6
 28 35  1  0
 29  8  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 21  1  0
 35 40  1  0
 36 27  1  0
 27 37  1  6
 38 26  1  0
 39 33  1  0
 40 39  1  0
 41 29  1  0
 42 31  1  0
 43 42  2  0
 44 36  1  0
 45 41  1  0
 14  3  1  0
  4  7  1  0
 32 45  1  0
 43 30  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 27 50  1  1
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDR01156>
6.95860731484177

$$$$

          11280715502D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   11.7647   -5.8826    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0576   -5.4626    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3361   -5.8627    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6306   -5.4364    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9090   -5.8365    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1997   -5.4126    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4863   -5.4824    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7487   -6.7088    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4781   -5.8127    0.0000 S   0  0  0  0  0  0           0  0  0
    7.4659   -6.6367    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1713   -7.0629    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1569   -7.8830    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4354   -8.2831    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4581   -7.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7244   -7.8637    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7443   -7.0369    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2131   -4.5864    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4245   -9.1080    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7045   -9.5110    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1334   -9.5300    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6460   -4.6122    0.0000 C   0  0  0  0  0  0           0  0  0
  1  8  1  0     0  0
 10 11  1  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 15  2  0     0  0
 10 16  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 14  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  2  3  2  0     0  0
  6 17  1  0     0  0
  3  4  1  0     0  0
 13 18  1  0     0  0
  4  5  2  0     0  0
 18 19  1  0     0  0
  5  6  1  0     0  0
 18 20  1  0     0  0
  1  7  2  0     0  0
  4 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.27572413039921

><pIC50 value against TTDR01156>
5.27572413039921

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -3.3625   -2.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6333   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9458   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    1.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9917    0.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1708   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0083   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8458   -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  1  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 16  1  0     0  0
 12  1  1  0     0  0
 13 24  1  0     0  0
 14  3  1  0     0  0
 15 23  1  0     0  0
 16 20  2  0     0  0
 17 19  1  0     0  0
 18 10  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21  4  1  0     0  0
 22  5  1  0     0  0
 23 13  1  0     0  0
 24 14  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
  3  5  1  0     0  0
 22 26  2  0     0  0
 17 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.63827216398241

><pIC50 value against TTDR01156>
7.63827216398241

$$$$

          11280715302D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    1.8042   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -5.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.8375    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9917   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3667   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0917   -2.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1542   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0583   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -2.0750    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  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 13  1  0     0  0
  9 16  1  0     0  0
 10  2  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 18  2  0     0  0
 14  9  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 14  1  0     0  0
 18 22  1  0     0  0
 19 21  2  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23 12  1  0     0  0
 24  4  1  0     0  0
 25  7  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 29  1  0     0  0
 29 25  2  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
  2  4  1  0     0  0
 24 28  2  0     0  0
 19 13  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDR01156>
7.07058107428571

$$$$

          11280715202D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.8000   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8917   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1125    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6250   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2208   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7 12  2  0     0  0
  8 11  1  0     0  0
  9  1  1  0     0  0
 10 13  1  0     0  0
 11 10  2  0     0  0
 12 10  1  0     0  0
 13 17  1  0     0  0
 14  2  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 20  1  0     0  0
 18  9  1  0     0  0
 19 14  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
 24 16  2  0     0  0
 25 15  1  0     0  0
 26 24  1  0     0  0
  3  8  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9.96257350205938

><pIC50 value against TTDR01156>
9.96257350205938

$$$$

          11280715202D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    6.2792   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7250   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3333    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5167   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2708   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7 11  2  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10 13  1  0     0  0
 11 10  1  0     0  0
 12 10  2  0     0  0
 13 17  1  0     0  0
 14  2  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 22 15  2  0     0  0
 23 16  1  0     0  0
 24 23  2  0     0  0
  3  7  1  0     0  0
 24 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.43179827593301

><pIC50 value against TTDR01156>
8.43179827593301

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.7229    0.7182    0.0000 N   0  0
    4.5749    0.7555    0.0000 C   0  0
    5.7332    0.0830    0.0000 N   0  0
    1.0088   -2.1463    0.0000 C   0  0
    2.4328    1.1416    0.0000 C   0  0
    3.1509   -0.8760    0.0000 N   0  0
    1.7229   -1.6813    0.0000 N   0  0
    0.2989   -0.9092    0.0000 N   0  0
    4.9112   -0.0042    0.0000 C   0  0
    0.2782    0.7057    0.0000 C   0  0
    3.1509   -1.7478    0.0000 C   0  0
    0.9881    1.1209    0.0000 C   0  0  2  0  0  0
    3.1427    0.7348    0.0000 C   0  0  1  0  0  0
    5.9034    0.8843    0.0000 C   0  0
    5.1976    1.2911    0.0000 C   0  0
    0.2989   -1.7312    0.0000 C   0  0  2  0  0  0
    0.2906   -0.1038    0.0000 C   0  0
    3.8526    1.1541    0.0000 C   0  0
    2.4452   -2.1463    0.0000 C   0  0  2  0  0  0
    1.0005   -2.9683    0.0000 S   0  0
    2.4161    1.9636    0.0000 S   0  0
   -0.4359    1.1043    0.0000 O   0  0
    3.8733   -2.1463    0.0000 O   0  0
    6.2894   -0.5397    0.0000 O   0  0
    6.0072   -4.2262    0.0000 O   0  0
    0.9881    1.9511    0.0000 C   0  0  2  0  0  0
    6.0072   -3.3918    0.0000 C   0  0
   -0.4317   -0.4899    0.0000 C   0  0
    6.6257    1.2911    0.0000 C   0  0
    5.1976    2.1255    0.0000 C   0  0
   -0.4317   -2.1463    0.0000 C   0  0
    2.4328   -2.9683    0.0000 C   0  0
    6.7295   -2.9683    0.0000 C   0  0
    5.2973   -2.9683    0.0000 C   0  0
    0.2657    2.3497    0.0000 C   0  0
    1.6980    2.3621    0.0000 C   0  0
    6.2894   -1.3617    0.0000 C   0  0
    3.1509   -3.3918    0.0000 C   0  0
    4.5749   -3.3918    0.0000 C   0  0
   -1.1292   -0.9092    0.0000 C   0  0
    3.8733   -2.9683    0.0000 C   0  0
    6.6257    2.1255    0.0000 C   0  0
    5.9034    2.5490    0.0000 C   0  0
    7.4519   -3.3918    0.0000 C   0  0
    0.2657    3.1841    0.0000 C   0  0
   -1.1292   -1.7312    0.0000 C   0  0
    1.6703    1.5849    0.0000 H   0  0
    3.1924    1.5583    0.0000 H   0  0
    0.2938   -2.5562    0.0000 H   0  0
    3.1264   -2.6117    0.0000 H   0  0
    0.9796    2.7761    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5  1  2  0
  6 13  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  6  1  0
 12  1  1  0
 13  5  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  1  0
 21  5  1  0
 22 10  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 34  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 27  1  0
 34 39  1  0
 35 26  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 43  2  0
 43 30  1  0
 44 33  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  7  4  2  0
 46 31  1  0
 42 29  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 26 51  1  1
M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDR01156>
7.07058107428571

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
    0.0370  -20.9283    0.0000 C   0  0
    0.0356  -21.7560    0.0000 C   0  0
    0.7487  -22.1689    0.0000 C   0  0
    1.4680  -21.7554    0.0000 C   0  0
    1.4649  -20.9244    0.0000 C   0  0
    0.7467  -20.5156    0.0000 C   0  0
    2.1772  -20.5084    0.0000 C   0  0
    2.8938  -20.9173    0.0000 C   0  0
    3.6061  -20.5012    0.0000 C   0  0
    4.3227  -20.9102    0.0000 N   0  0
    3.6021  -19.6763    0.0000 O   0  0
    5.0352  -20.4942    0.0000 O   0  0
   -0.6794  -22.1675    0.0000 C   0  0
   -1.3933  -21.7539    0.0000 N   0  0
   -1.3873  -20.9239    0.0000 C   0  0
   -2.0970  -20.5104    0.0000 C   0  0
   -2.8146  -20.9184    0.0000 C   0  0
   -2.8178  -21.7444    0.0000 C   0  0  1  0  0  0
   -2.1034  -22.1624    0.0000 C   0  0
   -3.5342  -22.1534    0.0000 C   0  0
   -4.1840  -23.3215    0.0000 N   0  0
   -3.4347  -22.9763    0.0000 C   0  0
   -4.7438  -22.7154    0.0000 C   0  0
   -4.3382  -21.9978    0.0000 C   0  0
   -4.7567  -21.2899    0.0000 C   0  0
   -5.5808  -21.2984    0.0000 C   0  0
   -5.9845  -22.0206    0.0000 C   0  0
   -5.5635  -22.7256    0.0000 C   0  0
    0.7472  -22.9939    0.0000 F   0  0
   -2.7144  -23.3786    0.0000 C   0  0
   -2.7026  -24.2035    0.0000 C   0  0
   -2.0059  -22.9559    0.0000 C   0  0
   -2.0075  -23.7876    0.0000 C   0  0
  8  9  1  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 18 20  1  1
 20 24  1  0
  9 10  1  0
  2  3  1  0
 23 21  1  0
 21 22  1  0
 22 20  2  0
  9 11  2  0
  5  6  2  0
 23 24  2  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
  2 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
  3 29  1  0
 14 15  1  0
 22 30  1  0
  5  7  1  0
 30 31  1  0
  3  4  2  0
 30 32  1  0
  7  8  2  0
 30 33  1  0
M  END

><pIC50 value against TTDS00095>
8.1249387366083

><pIC50 value against TTDR01156>
7.50863830616573

$$$$

  SciTegic01161211242D

110113  0  0  0  0            999 V2000
   -4.0792  -12.1417    0.0000 C   0  0
   -3.3667  -11.7292    0.0000 N   0  0
   -2.6542  -12.1375    0.0000 C   0  0
   -1.9417  -11.7250    0.0000 C   0  0
   -1.2292  -12.1333    0.0000 N   0  0
   -0.5167  -11.7208    0.0000 C   0  0
    0.1958  -12.1292    0.0000 C   0  0  1  0  0  0
    0.9083  -11.7167    0.0000 N   0  0
    1.6208  -12.1250    0.0000 C   0  0
    2.3333  -11.7125    0.0000 C   0  0  1  0  0  0
    3.0458  -12.1208    0.0000 N   0  0
    3.7583  -11.7083    0.0000 C   0  0
    4.4708  -12.1167    0.0000 C   0  0  1  0  0  0
    5.1833  -11.7042    0.0000 N   0  0
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    6.6083  -11.7000    0.0000 C   0  0  1  0  0  0
    7.3208  -12.1083    0.0000 N   0  0
    8.0333  -11.6958    0.0000 C   0  0
    8.7458  -12.1042    0.0000 C   0  0  1  0  0  0
    9.4583  -11.6917    0.0000 C   0  0
   10.1708  -12.1000    0.0000 C   0  0
   10.8833  -11.6875    0.0000 C   0  0  1  0  0  0
   -4.7941  -11.7300    0.0000 C   0  0
   -4.7951  -10.9050    0.0000 O   0  0
   -5.5081  -12.1434    0.0000 N   0  0
   -2.6524  -12.9625    0.0000 O   0  0
   -0.5185  -10.8958    0.0000 O   0  0
    0.1976  -12.9542    0.0000 C   0  0
   -0.5159  -13.3682    0.0000 C   0  0
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    1.6226  -12.9500    0.0000 O   0  0
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    8.0359  -14.1682    0.0000 C   0  0
    7.3223  -14.5823    0.0000 C   0  0
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   10.1726  -12.9250    0.0000 O   0  0
   11.5983  -12.0991    0.0000 N   0  0
   10.8823  -10.8625    0.0000 C   0  0
   11.5963  -10.4491    0.0000 C   0  0
   11.5953   -9.6241    0.0000 C   0  0
   12.3093   -9.2108    0.0000 C   0  0
   12.3083   -8.3858    0.0000 N   0  0
   12.3123  -11.6858    0.0000 C   0  0
   13.0275  -12.0970    0.0000 C   0  0  2  0  0  0
   12.3113  -10.8608    0.0000 O   0  0
   13.2788  -12.8801    0.0000 C   0  0
   14.1038  -12.8849    0.0000 C   0  0
   14.3633  -12.1017    0.0000 C   0  0
   13.6986  -11.6130    0.0000 N   0  0
   13.7024  -10.7880    0.0000 C   0  0
   14.4188  -10.3788    0.0000 C   0  0
   12.9899  -10.3723    0.0000 O   0  0
   14.4226   -9.5538    0.0000 N   0  0
   15.1389   -9.1446    0.0000 C   0  0
   15.1427   -8.3196    0.0000 O   0  0
   15.8515   -9.5604    0.0000 C   0  0
   16.5679   -9.1512    0.0000 N   0  0
   17.2804   -9.5670    0.0000 C   0  0
   17.9968   -9.1578    0.0000 C   0  0
   17.2766  -10.3920    0.0000 O   0  0
   18.7094   -9.5736    0.0000 C   0  0
   19.4257   -9.1644    0.0000 C   0  0
   20.1385   -9.5800    0.0000 C   0  0
   20.3910  -10.3644    0.0000 N   0  0
   21.2160  -10.3677    0.0000 N   0  0
   21.4741   -9.5841    0.0000 N   0  0
   20.8086   -9.0966    0.0000 C   0  0
   22.1919   -9.1765    0.0000 C   0  0
   22.8992   -9.5972    0.0000 C   0  0
   23.6164   -9.1910    0.0000 C   0  0
   23.6234   -8.3652    0.0000 C   0  0
   22.9072   -7.9472    0.0000 C   0  0
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   24.3384   -7.9530    0.0000 C   0  0
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   12.4375  -12.6792    0.0000 H   0  0
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   30.2217   -5.8097    0.0000 C   0  0
   30.6377   -5.0973    0.0000 O   0  0
   30.6306   -6.5262    0.0000 N   0  0
   30.2146   -7.2387    0.0000 O   0  0
  7 28  1  1
 55 56  1  0
  3  4  1  0
 21 57  2  0
 28 29  1  0
 22 58  1  0
 14 15  1  0
 22 59  1  6
 28 30  1  0
 59 60  1  0
  7  8  1  0
 60 61  1  0
  9 31  2  0
 61 62  1  0
 15 16  1  0
 62 63  1  0
 10 32  1  6
 58 64  1  0
 64 65  1  0
 32 33  1  0
 64 66  2  0
 65 67  1  0
 16 17  1  0
 33 34  1  0
  8  9  1  0
 34 35  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 65  1  0
 17 18  1  0
 70 71  1  0
 35 36  1  0
 71 72  1  0
  4  5  1  0
 71 73  2  0
 12 37  2  0
 72 74  1  0
 18 19  1  0
 74 75  1  0
 13 38  1  1
 75 76  2  0
  9 10  1  0
 75 77  1  0
 38 39  1  0
 77 78  1  0
 19 20  1  0
 78 79  1  0
 39 40  1  0
 79 80  1  0
  2  3  1  0
 79 81  2  0
 40 41  1  0
 80 82  1  0
 20 21  1  0
 82 83  1  0
 41 42  1  0
 83 84  1  0
 84 85  1  0
 10 11  1  0
 42 43  2  0
 21 22  1  0
 42 44  1  0
 85 86  2  0
 86 87  1  0
 87 88  1  0
 88 84  2  0
  5  6  1  0
 87 89  1  0
 15 45  2  0
 89 90  2  0
  1 23  1  0
 90 91  1  0
 16 46  1  6
 91 92  2  0
 11 12  1  0
 92 93  1  0
 46 47  1  0
 93 94  2  0
 94 89  1  0
 95 96  2  0
 23 24  2  0
 47 48  1  0
  1  2  1  0
 48 49  1  0
 23 25  1  0
 96 97  1  0
 97 98  1  0
 98 99  2  0
 99 95  1  0
 92 95  1  0
 49 50  1  0
 97100  1  0
 12 13  1  0
100101  1  0
 18 51  2  0
101102  1  0
  3 26  2  0
102103  1  0
 19 52  1  1
103104  1  0
  6  7  1  0
 65105  1  6
 52 53  1  0
104106  1  0
  6 27  2  0
106107  1  0
 53 54  1  0
107108  2  0
 13 14  1  0
107109  1  0
 54 55  1  0
109110  1  0
M  END

><pIC50 value against TTDS00095>
7.85387196432176

><pIC50 value against TTDR01156>
7.85387196432176

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    6.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2875   -0.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    1.0583    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917    1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3875   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8000    1.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8875    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2125    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14 15  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18 12  1  0     0  0
 19  3  2  0     0  0
 20  8  2  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23 19  1  0     0  0
 24 23  2  0     0  0
 25 22  2  0     0  0
 26 21  1  0     0  0
 27 25  1  0     0  0
 16 15  2  0     0  0
 24 20  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.2839966563652

><pIC50 value against TTDR01156>
5.2839966563652

$$$$

          11280715482D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    3.0375   -0.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5500    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0958    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0500    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3375    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3375   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2333    0.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
 11 13  2  0     0  0
 12  4  2  0     0  0
 13 15  1  0     0  0
 14  8  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17  6  1  0     0  0
 18 16  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
  5  4  1  0     0  0
 23 22  2  0     0  0
 17 15  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.68193666503724

><pIC50 value against TTDR01156>
5.68193666503724

$$$$

          11280715202D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0375    0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5875    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3708   -0.3500    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1708   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7458    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8958   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7083   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5625    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0458    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  7  2  0     0  0
 10 14  1  0     0  0
 11  7  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14 16  1  0     0  0
 15 11  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 15  1  0     0  0
 19 13  2  0     0  0
 20 12  1  0     0  0
 21 19  1  0     0  0
  6  3  2  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.31875876262441

><pIC50 value against TTDR01156>
6.76955107862173

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    5.8760   -2.2201    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5920   -1.8103    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8729   -3.0451    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3049   -2.2255    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0209   -1.8157    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0212   -0.9906    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7363   -0.5809    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4502   -0.9961    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4445   -1.8254    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7287   -2.2313    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1668   -0.5872    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1710    0.2377    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8792   -1.0034    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5957   -0.5945    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5973    0.2302    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3130    0.6390    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0263    0.2228    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0194   -0.6064    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3032   -1.0115    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2958   -1.8364    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3150    1.4663    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9846    1.9481    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7333    2.7339    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9082    2.7377    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6498    1.9543    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1631   -1.8049    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4471   -2.2147    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 13 14  1  0     0  0
  2  4  1  0     0  0
 14 15  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
 19 20  1  0     0  0
 21 22  2  0     0  0
 10  5  1  0     0  0
  1  3  2  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 16 21  1  0     0  0
  1  2  1  0     0  0
  1 26  1  0     0  0
 11 13  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.04575749056067

><pIC50 value against TTDR01156>
6.32790214206428

$$$$

          11280715092D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    3.1625    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3125    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750    0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4000   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -0.4917    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  3  1  0     0  0
  5  1  2  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  8  2  0     0  0
 12 10  2  0     0  0
 13 11  1  0     0  0
 14 13  2  0     0  0
 12 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.5543957967264

><pIC50 value against TTDR01156>
6.5543957967264

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -1.0625   -0.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  4  1  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 16  1  0     0  0
 10  2  2  0     0  0
 11  8  1  0     0  0
 12  9  2  0     0  0
 13 11  1  0     0  0
 14  3  1  0     0  0
 15  5  1  0     0  0
 16 21  1  0     0  0
 17  8  2  0     0  0
 18  6  1  0     0  0
 19 11  2  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 25  1  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 18  2  0     0  0
 26 24  2  0     0  0
  5  2  1  0     0  0
 15 22  2  0     0  0
 19 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.09691001300806

><pIC50 value against TTDR01156>
5

$$$$

          11280715472D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
   -1.7208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    1.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7208   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0083    2.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2958    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1458    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1750    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4250    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8625    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8625   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 11  1  0     0  0
 14 12  2  0     0  0
 15 14  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDR01156>
5.55284196865778

$$$$

  SciTegic10121214052D

 48 51  0  0  1  0            999 V2000
    0.1036    0.3687    0.0000 C   0  0
    0.1160   -0.4641    0.0000 N   0  0
    1.5331    0.3812    0.0000 N   0  0
    0.8246   -1.7029    0.0000 C   0  0
    0.8080    0.7831    0.0000 C   0  0  1  0  0  0
    2.9750   -0.4268    0.0000 N   0  0
    2.2416    0.8038    0.0000 C   0  0
    1.5455   -1.2845    0.0000 N   0  0
    4.4003    0.4185    0.0000 C   0  0
    2.9708   -1.2555    0.0000 C   0  0
    0.1160   -1.2845    0.0000 C   0  0  1  0  0  0
    2.9626    0.3978    0.0000 C   0  0  2  0  0  0
    5.2995   -0.5635    0.0000 N   0  0
    4.4915   -0.4019    0.0000 C   0  0
    2.2416   -1.6450    0.0000 C   0  0  2  0  0  0
    3.6669    0.8162    0.0000 C   0  0
    5.1461    0.7582    0.0000 C   0  0
    5.7097    0.1574    0.0000 C   0  0
   -0.6173    0.7665    0.0000 O   0  0
    0.8246   -2.5275    0.0000 O   0  0
    2.2375    1.6242    0.0000 O   0  0
    3.6669   -1.6698    0.0000 O   0  0
    0.8080    1.6118    0.0000 C   0  0  2  0  0  0
    5.7967   -3.7581    0.0000 O   0  0
   -0.6049   -0.0497    0.0000 C   0  0
    5.8091   -2.9377    0.0000 C   0  0
   -0.6049   -1.7029    0.0000 C   0  0
    5.3989    1.5372    0.0000 C   0  0
    2.2375   -2.4778    0.0000 C   0  0
    6.5052    0.3314    0.0000 C   0  0
    6.5301   -2.5275    0.0000 C   0  0
    5.0964   -2.5109    0.0000 C   0  0
    0.0870    2.0137    0.0000 C   0  0
    1.5165    2.0344    0.0000 C   0  0
    2.9377   -2.9004    0.0000 C   0  0
   -1.3134   -0.4641    0.0000 C   0  0
    4.3796   -2.9129    0.0000 C   0  0
    3.6669   -2.4902    0.0000 C   0  0
    7.2469   -2.9502    0.0000 C   0  0
   -1.3134   -1.2845    0.0000 C   0  0
    0.0663    2.8424    0.0000 C   0  0
    6.1945    1.7236    0.0000 C   0  0
    6.7538    1.1187    0.0000 C   0  0
    0.1250    1.2459    0.0000 H   0  0
    0.1129   -2.1095    0.0000 H   0  0
    3.0107    1.2214    0.0000 H   0  0
    2.7676   -2.2806    0.0000 H   0  0
    0.7959    2.4367    0.0000 H   0  0
  2  1  1  0
  3  5  1  0
  4 11  1  0
  5  1  1  0
  6 12  1  0
  7  3  1  0
  8  4  1  0
  9 16  1  0
 10  6  1  0
 11  2  1  0
 12  7  1  0
 13 14  1  0
 14  9  2  0
 15  8  1  0
 12 16  1  6
 17  9  1  0
 18 17  2  0
 19  1  2  0
 20  4  2  0
 21  7  2  0
 22 10  2  0
  5 23  1  6
 24 26  2  0
 25  2  1  0
 26 32  1  0
 11 27  1  1
 28 17  1  0
 15 29  1  6
 30 18  1  0
 31 26  1  0
 32 37  1  0
 33 23  1  0
 23 34  1  6
 35 29  1  0
 36 25  1  0
 37 38  1  0
 38 35  1  0
 39 31  1  0
 40 36  1  0
 41 33  1  0
 42 28  2  0
 43 42  1  0
 40 27  1  0
 10 15  1  0
 13 18  1  0
 30 43  2  0
  5 44  1  1
 11 45  1  6
 12 46  1  1
 15 47  1  1
 23 48  1  1
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDR01156>
8.69897000433602

$$$$

  SciTegic01161211252D

 34 36  0  0  0  0            999 V2000
   -2.2973  -18.7291    0.0000 C   0  0
   -2.2984  -19.5565    0.0000 C   0  0
   -1.5836  -19.9694    0.0000 C   0  0
   -0.8672  -19.5560    0.0000 C   0  0
   -0.8700  -18.7255    0.0000 C   0  0
   -1.5854  -18.3164    0.0000 C   0  0
   -0.1520  -19.9674    0.0000 N   0  0
    0.5618  -19.5538    0.0000 C   0  0
    1.2769  -19.9652    0.0000 C   0  0
    0.5605  -18.7288    0.0000 O   0  0
    1.9875  -19.5500    0.0000 C   0  0
    2.7000  -19.9583    0.0000 C   0  0
    3.4125  -19.5458    0.0000 C   0  0
    4.1250  -19.9542    0.0000 C   0  0
    4.8381  -19.5394    0.0000 C   0  0
    5.5539  -19.9496    0.0000 C   0  0
    6.2671  -19.5348    0.0000 N   0  0
    5.5566  -20.7746    0.0000 O   0  0
    6.9829  -19.9450    0.0000 O   0  0
   -3.0132  -19.9684    0.0000 C   0  0
   -3.7907  -19.6903    0.0000 N   0  0
   -4.2963  -20.3421    0.0000 N   0  0
   -3.8326  -21.0245    0.0000 N   0  0
   -3.0404  -20.7943    0.0000 C   0  0
   -4.2500  -21.7333    0.0000 C   0  0
   -5.0736  -21.7235    0.0000 C   0  0
   -5.4909  -22.4315    0.0000 C   0  0
   -5.0857  -23.1483    0.0000 C   0  0
   -4.2589  -23.1528    0.0000 C   0  0
   -3.8453  -22.4442    0.0000 C   0  0
   -6.3175  -22.4240    0.0000 C   0  0
   -6.7281  -21.7058    0.0000 O   0  0
   -3.8500  -23.8693    0.0000 C   0  0
   -4.2661  -24.5817    0.0000 O   0  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
 14 15  1  0
 27 31  1  0
  3  4  2  0
 31 32  1  0
 15 16  1  0
 29 33  1  0
  7  8  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00095>
8.24412514432751

><pIC50 value against TTDR01156>
7.55595520408192

$$$$

  SciTegic06141115222D

 19 19  0  0  0  0            999 V2000
    2.2748   -5.8996    0.0000 C   0  0
    2.9950   -5.4813    0.0000 C   0  0
    2.9883   -4.6512    0.0000 C   0  0
    3.7047   -4.2305    0.0000 C   0  0
    3.6997   -3.4021    0.0000 C   0  0
    4.4137   -2.9854    0.0000 S   0  3
    5.1365   -3.3994    0.0000 C   0  0
    5.1391   -4.2273    0.0000 C   0  0
    5.8596   -4.6374    0.0000 C   0  0
    6.5800   -4.2191    0.0000 C   0  0
    6.5734   -3.3923    0.0000 C   0  0
    5.8506   -2.9828    0.0000 C   0  0
    7.2996   -4.6314    0.0000 Cl  0  0
    4.4126   -2.1549    0.0000 O   0  5
    2.2832   -6.7284    0.0000 C   0  0
    1.5626   -7.1495    0.0000 C   0  0
    0.8445   -6.7362    0.0000 O   0  0
    1.5690   -7.9779    0.0000 N   0  0
    0.8536   -8.3957    0.0000 O   0  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
  6  7  1  0
  5  6  1  0
 10 13  1  0
  1  2  1  0
  6 14  1  0
  2  3  1  0
  1 15  1  0
  3  4  1  0
  4  5  1  0
  7  8  1  0
 16 17  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
 15 16  1  0
M  CHG  2   6   1  14  -1
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDR01156>
5.79588001734407

$$$$

  CDK    9/16/09,9:57

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.6444  -14.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432  -15.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581  -15.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0745  -15.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0716  -14.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563  -13.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579  -16.4069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284  -15.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143  -15.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995  -15.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150  -14.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861  -15.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0718  -15.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0707  -16.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899  -16.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013  -16.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479  -13.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139  -12.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566  -11.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9315  -11.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6791  -12.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  9 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
  3  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  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 17  1  0  0  0  0 
  6 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.18708664335714

><pIC50 value against TTDR01156>
6.4089353929735

$$$$

  SciTegic11161115462D

 31 35  0  0  0  0            999 V2000
    2.7999   -4.2086    0.0000 C   0  0
    2.0942   -4.6313    0.0000 C   0  0
    3.5428   -5.4249    0.0000 N   0  0
    3.5210   -4.6015    0.0000 C   0  0
    2.8318   -5.8540    0.0000 C   0  0
    2.1106   -5.4518    0.0000 C   0  0
    1.4065   -5.8750    0.0000 C   0  0
    2.1424   -7.1025    0.0000 C   0  0
    2.8494   -6.6748    0.0000 C   0  0
    1.4162   -6.7023    0.0000 C   0  0
    0.7116   -7.1286    0.0000 F   0  0
    8.0978   -2.7871    0.0000 C   0  0
    8.8088   -3.1981    0.0000 N   0  0
    9.5265   -2.7910    0.0000 C   0  0
    9.5250   -1.9640    0.0000 C   0  0
    8.8139   -1.5483    0.0000 C   0  0
    8.0964   -1.9599    0.0000 N   0  0
   10.2447   -1.5483    0.0000 C   0  0
   10.9560   -1.9640    0.0000 O   0  0
    6.4801   -4.1894    0.0000 C   0  0  2  0  0  0
    7.2883   -4.0183    0.0000 C   0  0
    7.3802   -3.1940    0.0000 N   0  0
    6.6229   -2.8594    0.0000 C   0  0
    6.0731   -3.4718    0.0000 C   0  0  2  0  0  0
    5.6552   -4.1868    0.0000 C   0  0  1  0  0  0
    4.9394   -4.6000    0.0000 N   0  0
    4.2323   -4.1913    0.0000 C   0  0
    6.6913   -4.9777    0.0000 H   0  0
    5.6537   -2.7573    0.0000 H   0  0
   10.2368   -0.7269    0.0000 N   0  0
   10.8879   -0.2139    0.0000 O   0  0
  6  7  2  0
  7 10  1  0
 10  8  2  0
  8  9  1  0
  9  5  2  0
 10 11  1  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  1  0
 18 19  2  0
 15 18  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 27 26  1  0
 23 24  1  0
 20 28  1  6
 24 25  1  0
 24 29  1  6
 20 25  1  0
 20 24  1  0
 18 30  1  0
 30 31  1  0
 25 26  1  6
 12 22  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 27  4  1  0
M  END

><pIC50 value against TTDS00095>
8.52287874528034

><pIC50 value against TTDR01156>
8.39794000867204

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    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  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 20  1  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 25  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16 18  1  0     0  0
 17  5  1  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 30  2  0     0  0
 28 16  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 23 21  2  0     0  0
 22 17  2  0     0  0
 12 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.33724216831843

><pIC50 value against TTDR01156>
5.33724216831843

$$$$

          11280715212D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    9.3542    1.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6375    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6375    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0750    0.5833    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7667    1.7208    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9375    0.2833    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 17  1  0     0  0
  4  3  1  0     0  0
  5 12  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  5  1  0     0  0
 12 16  2  0     0  0
 13 15  1  0     0  0
 14  4  1  0     0  0
 15 14  2  0     0  0
 16 14  1  0     0  0
 17 21  1  0     0  0
 18  2  1  0     0  0
 19 11  2  0     0  0
 20 11  1  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 20  2  0     0  0
 26 19  1  0     0  0
 27 25  1  0     0  0
 13  5  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01156>
5.52287874528034

$$$$

          11280715482D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -1.3000   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3000   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -5.4917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0125   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833   -5.5000    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6917   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4125   -5.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250   -5.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4375   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8708   -5.5000    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  5  1  0     0  0
  7 14  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  6  1  0     0  0
 14 17  1  0     0  0
 15  9  1  0     0  0
 16 13  1  0     0  0
 17 19  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20 16  1  0     0  0
  6  3  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.93554201077308

><pIC50 value against TTDR01156>
6.93554201077308

$$$$

          11280715212D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    9.3542    1.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6375    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6375    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0750    0.5833    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7667    1.7208    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9375    0.2833    0.0000 F   0  0  0  0  0  0           0  0  0
    4.3542   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  3  2  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  5  1  0     0  0
 14 15  1  0     0  0
 15 18  2  0     0  0
 16 21  1  0     0  0
 17  2  1  0     0  0
 18  7  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 20  2  0     0  0
 26 19  1  0     0  0
 27 25  1  0     0  0
  5 14  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.42021640338319

><pIC50 value against TTDR01156>
6.42021640338319

$$$$

  CDK    9/16/09,9:45

 30 32  0  0  0  0  0  0  0  0999 V2000
   -4.7448   -9.9928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9521   -9.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -8.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -8.6565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2055   -9.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -8.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -8.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7837   -8.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -7.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5016   -7.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233  -10.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -7.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -7.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -8.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0742   -7.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -7.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -7.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -7.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350   -7.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502   -7.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -7.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -6.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760   -7.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8351  -10.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1137  -11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5843  -12.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7683  -12.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890  -11.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 16  2  0  0  0  0 
  3  4  1  0  0  0  0 
 15 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 23 25  1  0  0  0  0 
  1 12  1  0  0  0  0 
 12 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
  9 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  6  7  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 
 30 12  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.56703070912559

><pIC50 value against TTDR01156>
7.32330639037513

$$$$

          11280715482D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.6667   -1.5375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -1.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6875   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6875   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2500   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0250   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4375   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9 10  1  0     0  0
 10 14  2  0     0  0
 11  2  2  0     0  0
 12  4  2  0     0  0
 13  3  2  0     0  0
 14 18  1  0     0  0
 15  9  2  0     0  0
 16  7  1  0     0  0
 17  7  1  0     0  0
 18 12  1  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
 21 19  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 17  2  0     0  0
 25 17  1  0     0  0
 26 23  2  0     0  0
 27 24  1  0     0  0
 28 25  2  0     0  0
 29 22  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
  4  5  1  0     0  0
 18 20  2  0     0  0
 27 31  2  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.10292299679058

><pIC50 value against TTDR01156>
5.10292299679058

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   -0.0375    0.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4375   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    1.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0250   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -5.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  6  1  0     0  0
  5 16  1  0     0  0
  6 13  1  0     0  0
  7  8  1  0     0  0
  8  1  1  0     0  0
  9  6  2  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  5  2  0     0  0
 13  1  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 21  1  0     0  0
 17  7  2  0     0  0
 18  8  2  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 25  2  0     0  0
 25 18  1  0     0  0
  9  7  1  0     0  0
 24 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.02227639471115

><pIC50 value against TTDR01156>
8.02227639471115

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    2.1644   -0.6316    0.0000 N   0  0
    5.0194   -0.5980    0.0000 C   0  0
    6.1816   -1.2675    0.0000 N   0  0
    1.4444   -3.5035    0.0000 C   0  0
    3.5919   -2.2276    0.0000 N   0  0
    2.8719   -0.2064    0.0000 C   0  0
    2.1644   -3.0318    0.0000 N   0  0
    0.7453   -2.2612    0.0000 N   0  0
    5.3605   -1.3517    0.0000 C   0  0
    0.7243   -0.6485    0.0000 C   0  0
    3.5919   -3.0992    0.0000 C   0  0
    1.4317   -0.2190    0.0000 C   0  0  2  0  0  0
    3.5793   -0.6106    0.0000 C   0  0  2  0  0  0
    6.3458   -0.4590    0.0000 C   0  0
    5.6468   -0.0632    0.0000 C   0  0
    0.7453   -3.0824    0.0000 C   0  0  2  0  0  0
    0.7243   -1.4528    0.0000 C   0  0
    4.2993   -0.1937    0.0000 C   0  0
    2.8929   -3.5035    0.0000 C   0  0  2  0  0  0
    1.4444   -4.3246    0.0000 O   0  0
    0.0042   -0.2443    0.0000 O   0  0
    7.1670   -4.3246    0.0000 C   0  0
    6.4469   -4.7415    0.0000 C   0  0
    2.8592    0.6148    0.0000 O   0  0
    4.3204   -3.5035    0.0000 O   0  0
    7.1543   -3.5161    0.0000 O   0  0
    6.4469   -5.5331    0.0000 O   0  0
    6.7374   -1.8865    0.0000 O   0  0
    1.4317    0.5937    0.0000 C   0  0  2  0  0  0
    0.0169   -1.8360    0.0000 C   0  0
    7.0743   -0.0632    0.0000 C   0  0
    5.6468    0.7790    0.0000 C   0  0
    0.0169   -3.5035    0.0000 C   0  0
    2.8719   -4.3246    0.0000 C   0  0
    5.7479   -4.3246    0.0000 C   0  0
    7.8618   -4.7289    0.0000 C   0  0
    0.7117    0.9980    0.0000 C   0  0
    2.1349    1.0190    0.0000 C   0  0
    6.7374   -2.7076    0.0000 C   0  0
    3.5919   -4.7415    0.0000 C   0  0
    5.0194   -4.7415    0.0000 C   0  0
   -0.6822   -2.2612    0.0000 C   0  0
    4.3204   -4.3246    0.0000 C   0  0
    7.0743    0.7790    0.0000 C   0  0
    6.3458    1.1959    0.0000 C   0  0
    0.7117    1.8401    0.0000 C   0  0
   -0.6822   -3.0824    0.0000 C   0  0
    2.1169    0.2405    0.0000 H   0  0
    3.6364    0.2124    0.0000 H   0  0
    0.7379   -3.9074    0.0000 H   0  0
    3.5706   -3.9740    0.0000 H   0  0
    1.4184    1.4186    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 23  1  0
 23 35  1  0
 24  6  2  0
 25 11  2  0
 26 22  2  0
 27 23  2  0
 28  3  1  0
 12 29  1  6
 30  8  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 41  1  0
 36 22  1  0
 37 29  1  0
 29 38  1  6
 39 28  1  0
 40 34  1  0
 41 43  1  0
 42 30  1  0
 43 40  1  0
 44 45  2  0
 45 32  1  0
 46 37  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 44 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 29 52  1  1
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDR01156>
7.52287874528034

$$$$

          11280715092D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    7.6875    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9750   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792    0.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8375    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4000   -0.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1250   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.5542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1250   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9 14  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13 11  2  0     0  0
 14 12  1  0     0  0
 15  7  1  0     0  0
 13  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.59859945921846

><pIC50 value against TTDR01156>
6.59859945921846

$$$$

          03140815512D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   10.2556   -8.2085    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2543   -9.0360    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9673   -9.4489    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6866   -9.0355    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6834   -8.2044    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9653   -7.7957    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5407   -7.7965    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5393   -9.4475    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8254   -9.0340    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8267   -8.2097    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3958   -7.7884    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1123   -8.1974    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8247   -7.7814    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5370   -8.1930    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2489   -7.7777    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2453   -6.9519    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5238   -6.5430    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8148   -6.9608    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9572   -6.5349    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6741   -6.9429    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9519   -5.7099    0.0000 O   0  0  0  0  0  0           0  0  0
   16.6793   -7.7678    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9677   -8.1802    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9724   -9.0044    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6901   -9.4133    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4043   -8.9919    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3959   -8.1690    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1055   -7.7482    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2623   -9.4247    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5066   -9.0935    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9582   -9.7098    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3749  -10.4219    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1808  -10.2456    0.0000 S   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  7 10  1  0     0  0
 19 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
  5 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  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
  1  2  2  0     0  0
 27 28  1  0     0  0
 29 30  2  0     0  0
 13 14  2  0     0  0
  1  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 30 31  1  0     0  0
 31 32  2  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 24 29  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.30102999566398

><pIC50 value against TTDR01156>
7.09691001300806

$$$$

  CDK    9/16/09,9:19

 36 37  0  0  0  0  0  0  0  0999 V2000
    7.9586    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2450   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5314    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2492    2.2707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    1.4453    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2452   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5308   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5310   -2.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2456   -2.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018   -1.4453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8160   -0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873   -1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6729   -1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583   -1.0333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -1.0296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1521    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    2.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785    1.4415    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361   -1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363   -2.2737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -2.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215   -1.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -1.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -0.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  3  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  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 
  5  6  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  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 10 13  1  0  0  0  0 
 20 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 22 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 13 15  2  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 29 32  1  0  0  0  0 
 14 16  1  0  0  0  0 
 32 33  1  0  0  0  0 
  1  8  1  0  0  0  0 
 32 34  2  0  0  0  0 
 16 17  1  0  0  0  0 
 33 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 19  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.39794000867204

><pIC50 value against TTDR01156>
8.39794000867204

$$$$

          11280715372D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
   -0.9125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.3167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9958   -0.4167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7250   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9583   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9583   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7625   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 16  1  0     0  0
  5 12  1  0     0  0
  6  1  2  0     0  0
  7  5  1  0     0  0
  8  4  2  0     0  0
  9  2  2  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12 10  2  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15  3  1  0     0  0
 16 20  1  0     0  0
 17  3  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 22  1  0     0  0
 21 15  1  0     0  0
 22 21  1  0     0  0
 11  5  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.35359627377693

><pIC50 value against TTDR01156>
6.35359627377693

$$$$

          11280715092D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    6.7167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -1.6250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.0042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7250   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3000   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11 13  2  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17  3  1  0     0  0
 11  2  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.76955107862173

><pIC50 value against TTDR01156>
5.76955107862173

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 11  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 15  2  0     0  0
 12 14  1  0     0  0
  4 13  1  6     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
  6 12  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.07572071393812

><pIC50 value against TTDR01156>
7.07572071393812

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -4.8458   -1.3167    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.6583   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7208   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0250   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4458   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9125    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2583   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3750   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0333   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8542   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4875   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250    0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6625   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9167   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0708   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.2917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 17  2  0     0  0
 12  1  1  0     0  0
 13 25  1  0     0  0
 14 24  1  0     0  0
 15  3  1  0     0  0
 16  2  1  0     0  0
 17 23  1  0     0  0
 18 22  2  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21 10  1  0     0  0
 22 14  1  0     0  0
 23 14  2  0     0  0
 24 13  1  0     0  0
 25 12  1  0     0  0
 26 16  2  0     0  0
 27 28  1  0     0  0
 28 15  2  0     0  0
 29 26  1  0     0  0
  4  5  1  0     0  0
 20 27  2  0     0  0
 19 29  2  0     0  0
 18 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.18045606445813

><pIC50 value against TTDR01156>
7.18045606445813

$$$$

          11280715472D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -0.6083   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -0.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -0.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0333   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -0.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    0.1042   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0333   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7500   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4625   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10 16  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 15  1  0     0  0
 18 14  1  0     0  0
 19 13  2  0     0  0
 20 18  2  0     0  0
 19 20  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.60205999132796

><pIC50 value against TTDR01156>
5.60205999132796

$$$$

          11280715292D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   -4.9125   -2.5875    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1208   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1833   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4958   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5583   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3250   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7667   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8458   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8292    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7208   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  2  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 18  2  0     0  0
 14 15  1  0     0  0
 15 11  2  0     0  0
 16 26  1  0     0  0
 17 25  1  0     0  0
 18 22  1  0     0  0
 19 21  2  0     0  0
 20 12  1  0     0  0
 21 17  1  0     0  0
 22 17  2  0     0  0
 23 14  1  0     0  0
 24  4  1  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
  4  2  1  0     0  0
  9 14  2  0     0  0
 19 13  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.85387196432176

><pIC50 value against TTDR01156>
7.85387196432176

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -5.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    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  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 20  1  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12 26  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  7  2  0     0  0
 16  5  1  0     0  0
 17 18  1  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 13  1  0     0  0
 24 14  2  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 29  2  0     0  0
 28 17  2  0     0  0
 29 28  1  0     0  0
 23 21  2  0     0  0
 22 16  2  0     0  0
 12 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.11350927482752

><pIC50 value against TTDR01156>
5.11350927482752

$$$$

  SciTegic04151115542D

 26 27  0  0  0  0            999 V2000
    5.8319   -0.5916    0.0000 C   0  0
    5.8307   -1.4190    0.0000 C   0  0
    6.5456   -1.8319    0.0000 C   0  0
    7.2620   -1.4185    0.0000 C   0  0
    6.5438   -0.1789    0.0000 C   0  0
    6.5413    0.6461    0.0000 O   0  0
    5.8256    1.0565    0.0000 C   0  0
    5.8231    1.8815    0.0000 C   0  0
    6.5364    2.2961    0.0000 C   0  0
    7.2521    1.8858    0.0000 C   0  0
    7.9653    2.3004    0.0000 C   0  0
    8.6810    1.8900    0.0000 O   0  0
    8.6835    1.0650    0.0000 C   0  0
    7.9702    0.6504    0.0000 C   0  0
    7.9727   -0.1746    0.0000 N   0  0
    7.2545    1.0608    0.0000 O   0  0
    7.2595   -0.5892    0.0000 C   0  0
    9.3992    0.6547    0.0000 C   0  0
   10.1124    1.0693    0.0000 C   0  0
   10.8281    0.6589    0.0000 C   0  0
   11.5413    1.0736    0.0000 C   0  0
   12.2570    0.6632    0.0000 C   0  0
   12.9703    1.0778    0.0000 C   0  0
   13.6860    0.6675    0.0000 N   0  0
   12.9678    1.9028    0.0000 O   0  0
   14.3992    1.0821    0.0000 O   0  0
  2  3  1  0
 12 13  1  0
  5  6  1  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  6  7  1  0
 14 16  2  0
  3  4  2  0
 15 17  1  0
  7  8  1  0
 13 18  1  0
  4 17  1  0
 18 19  1  0
  8  9  1  0
 19 20  1  0
 20 21  1  0
  9 10  1  0
 21 22  1  0
 17  5  2  0
 22 23  1  0
 10 11  1  0
 23 24  1  0
  5  1  1  0
 23 25  2  0
 11 12  1  0
 24 26  1  0
M  END

><pIC50 value against TTDS00095>
6.02273378757271

><pIC50 value against TTDR01156>
5.71444269099223

$$$$

  SciTegic10121214052D

 50 52  0  0  1  0            999 V2000
    0.1119    0.3687    0.0000 C   0  0
    0.1160   -0.4641    0.0000 N   0  0
    1.5414    0.3936    0.0000 N   0  0
    5.8340   -0.3895    0.0000 N   0  3
    0.8370   -1.6947    0.0000 C   0  0
    0.8204    0.7914    0.0000 C   0  0  1  0  0  0
    2.9750   -0.4268    0.0000 N   0  0
    2.2541    0.8162    0.0000 C   0  0
    1.5455   -1.2845    0.0000 N   0  0
    2.9750   -1.2472    0.0000 C   0  0
    0.1160   -1.2845    0.0000 C   0  0  1  0  0  0
    2.9708    0.4060    0.0000 C   0  0  2  0  0  0
    5.1088    0.8411    0.0000 C   0  0
    5.8340    0.4309    0.0000 C   0  0
    4.4045    0.4185    0.0000 C   0  0
    3.6835    0.8287    0.0000 C   0  0
    2.2541   -1.6450    0.0000 C   0  0  2  0  0  0
    5.1255   -0.7997    0.0000 O   0  5
   -0.6091    0.7789    0.0000 O   0  0
    6.5549   -0.7873    0.0000 O   0  0
    0.8370   -2.5275    0.0000 O   0  0
    2.2375    1.6366    0.0000 O   0  0
    3.6835   -1.6698    0.0000 O   0  0
    4.4045   -0.4019    0.0000 O   0  0
    0.8080    1.6242    0.0000 C   0  0  2  0  0  0
    5.8091   -3.7457    0.0000 O   0  0
   -0.6049   -0.0539    0.0000 C   0  0
    5.8174   -2.9253    0.0000 C   0  0
    5.0882    1.6615    0.0000 C   0  0
    6.5383    0.8659    0.0000 C   0  0
   -0.6049   -1.6947    0.0000 C   0  0
    2.2375   -2.4778    0.0000 C   0  0
    6.5383   -2.5151    0.0000 C   0  0
    5.1006   -2.5151    0.0000 C   0  0
    0.0870    2.0220    0.0000 C   0  0
    1.5082    2.0344    0.0000 C   0  0
    2.9502   -2.8880    0.0000 C   0  0
   -1.3134   -0.4641    0.0000 C   0  0
    4.3879   -2.9004    0.0000 C   0  0
    3.6711   -2.4902    0.0000 C   0  0
    5.7967    2.0841    0.0000 C   0  0
    6.5301    1.6863    0.0000 C   0  0
    7.2469   -2.9377    0.0000 C   0  0
   -1.3134   -1.2845    0.0000 C   0  0
    0.0788    2.8424    0.0000 C   0  0
    0.1302    1.2433    0.0000 H   0  0
    0.1160   -2.1095    0.0000 H   0  0
    3.0189    1.2296    0.0000 H   0  0
    2.7874   -2.2745    0.0000 H   0  0
    0.7974    2.4491    0.0000 H   0  0
  2  1  1  0
  3  6  1  0
  4 14  1  0
  5 11  1  0
  6  1  1  0
  7 12  1  0
  8  3  1  0
  9  5  1  0
 10  7  1  0
 11  2  1  0
 12  8  1  0
 13 15  1  0
 14 13  2  0
 15 16  1  0
 12 16  1  6
 17  9  1  0
 18  4  1  0
 19  1  2  0
 20  4  2  0
 21  5  2  0
 22  8  2  0
 23 10  2  0
 24 15  2  0
  6 25  1  6
 26 28  2  0
 27  2  1  0
 28 34  1  0
 29 13  1  0
 30 14  1  0
 11 31  1  1
 17 32  1  6
 33 28  1  0
 34 39  1  0
 35 25  1  0
 25 36  1  6
 37 32  1  0
 38 27  1  0
 39 40  1  0
 40 37  1  0
 41 29  2  0
 42 41  1  0
 43 33  1  0
 44 38  1  0
 45 35  1  0
 44 31  1  0
 10 17  1  0
 30 42  2  0
  6 46  1  1
 11 47  1  6
 12 48  1  1
 17 49  1  1
 25 50  1  1
M  CHG  2   4   1  18  -1
M  END

><pIC50 value against TTDS00095>
7.04095860767891

><pIC50 value against TTDR01156>
7.04095860767891

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
    7.7694  -12.0625    0.0000 C   0  0
    7.7682  -12.8898    0.0000 C   0  0
    8.4831  -13.3027    0.0000 C   0  0
    9.1995  -12.8894    0.0000 C   0  0
    9.1966  -12.0588    0.0000 C   0  0
    8.4813  -11.6497    0.0000 C   0  0
    7.0548  -11.6501    0.0000 O   0  0
    7.0546  -10.8251    0.0000 C   0  0
    9.9096  -11.6436    0.0000 C   0  0
   10.6256  -12.0534    0.0000 C   0  0
   10.6287  -12.8784    0.0000 C   0  0
   11.3447  -13.2882    0.0000 O   0  0
    8.4829  -14.1277    0.0000 C   0  0
    9.1972  -14.5404    0.0000 O   0  0
    9.1970  -15.3654    0.0000 C   0  0
    8.4820  -15.7734    0.0000 C   0  0
    8.4815  -16.5976    0.0000 C   0  0
    9.1964  -17.0111    0.0000 C   0  0
    9.9133  -16.5943    0.0000 C   0  0
    9.9104  -15.7715    0.0000 C   0  0
   10.6228  -15.3555    0.0000 N   0  0
   10.6188  -14.5305    0.0000 C   0  0
   11.3313  -14.1146    0.0000 C   0  0  2  0  0  0
    9.9024  -14.1215    0.0000 O   0  0
   12.0434  -14.5311    0.0000 C   0  0
   12.7602  -14.1227    0.0000 C   0  0
   13.4723  -14.5393    0.0000 C   0  0
   14.1891  -14.1309    0.0000 C   0  0
   14.9012  -14.5474    0.0000 C   0  0
   15.6181  -14.1390    0.0000 C   0  0
   16.3302  -14.5555    0.0000 N   0  0
   15.6228  -13.3140    0.0000 O   0  0
   17.0470  -14.1471    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 23 22  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  1
 23 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
7.14146280243036

><pIC50 value against TTDR01156>
6.57186520597121

$$$$

  SciTegic01161211223D

 23 24  0  0  0  0            999 V2000
    6.5115   -2.5565    0.0000 C   0  0
    6.2484   -3.3407    0.0000 C   0  0
    6.9103   -3.8334    0.0000 N   0  0
    7.5842   -3.3540    0.0000 C   0  0
    7.3343   -2.5682    0.0000 C   0  0
    6.1073   -1.8371    0.0000 C   0  0
    5.2824   -1.8264    0.0000 C   0  0
    4.8792   -1.1066    0.0000 C   0  0
    5.2999   -0.3977    0.0000 O   0  0
    4.0533   -1.0960    0.0000 C   0  0
    8.3182   -3.7295    0.0000 C   0  0
    9.0108   -3.2814    0.0000 C   0  0
    9.7453   -3.6571    0.0000 C   0  0
    9.7904   -4.4816    0.0000 O   0  0
   10.4412   -3.2095    0.0000 N   0  0
   11.1747   -3.5873    0.0000 O   0  0
    6.9016   -4.6583    0.0000 C   0  0
    3.6525   -0.3762    0.0000 C   0  0
    2.8274   -0.3653    0.0000 C   0  0
    2.4044   -1.0757    0.0000 C   0  0
    2.8125   -1.7988    0.0000 C   0  0
    3.6364   -1.8062    0.0000 C   0  0
    4.0753    0.3322    0.0000 Cl  0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 18 23  1  0
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDR01156>
5.79588001734407

$$$$

  SciTegic02021212262D

 26 27  0  0  0  0            999 V2000
    3.6283    1.4687    0.0000 C   0  0
    2.9138    1.0562    0.0000 C   0  0
    2.1993    1.4687    0.0000 C   0  0
    3.6283    2.2937    0.0000 O   0  0
    4.3428    1.0562    0.0000 N   0  0
    4.9261    1.6396    0.0000 O   0  0
   -1.2136    0.6437    0.0000 C   0  0
   -0.7287    1.3112    0.0000 N   0  0
    0.0559    1.0562    0.0000 C   0  0
    0.0559    0.2312    0.0000 C   0  0
   -0.7287   -0.0237    0.0000 N   0  0
    0.7704    1.4687    0.0000 C   0  0
    1.4849    1.0562    0.0000 C   0  0
    1.4849    0.2312    0.0000 C   0  0
    0.7704   -0.1813    0.0000 C   0  0
   -2.0386    0.6437    0.0000 C   0  0
   -2.4511    1.3582    0.0000 C   0  0
   -3.2761    1.3582    0.0000 C   0  0
   -3.6886    2.0727    0.0000 C   0  0
   -4.5136    2.0727    0.0000 C   0  0
   -4.9261    2.7872    0.0000 C   0  0
   -0.9836   -0.8083    0.0000 C   0  0
   -1.7906   -0.9798    0.0000 C   0  0
   -2.0041   -1.7767    0.0000 N   0  0
   -2.8010   -1.9903    0.0000 C   0  0
   -3.0145   -2.7872    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  7 16  1  0
 22 23  1  0
 25 26  1  0
 24 25  1  0
 23 24  1  0
 11 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.95860731484177

><pIC50 value against TTDR01156>
7.74472749489669

$$$$

          11280715302D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.6417   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1125   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9 11  1  0     0  0
 10 17  1  0     0  0
 11 10  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
 10 16  2  0     0  0
 21 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.17392519729917

><pIC50 value against TTDR01156>
6.17392519729917

$$$$

          05270816392D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    8.0718  -22.8451    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7878  -22.4353    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0687  -23.6701    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5008  -22.8505    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2168  -22.4407    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2170  -21.6156    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9322  -21.2059    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6461  -21.6211    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6403  -22.4504    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9245  -22.8563    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3626  -21.2122    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3668  -20.3873    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0750  -21.6284    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7916  -21.2195    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7931  -20.3948    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5088  -19.9860    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2222  -20.4022    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2153  -21.2314    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4990  -21.6365    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4916  -22.4614    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5108  -19.1587    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1804  -18.6769    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9291  -17.8911    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1041  -17.8873    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8457  -18.6707    0.0000 S   0  0  0  0  0  0           0  0  0
    7.3589  -22.4299    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6429  -22.8397    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 13 14  1  0     0  0
  2  4  1  0     0  0
 14 15  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
 19 20  1  0     0  0
 21 22  2  0     0  0
 10  5  1  0     0  0
  1  3  2  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 16 21  1  0     0  0
  1  2  1  0     0  0
  1 26  1  0     0  0
 11 13  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01156>
6.97881070093006

$$$$

          11280715302D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -3.1708   -4.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6958   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2000    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0542    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0875   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292    0.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9458   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6833   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3958   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3958   -3.9792    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  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12 13  1  0     0  0
 13 22  1  0     0  0
 14 16  1  0     0  0
 15 17  2  0     0  0
 16 12  2  0     0  0
 17 12  1  0     0  0
 18 10  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21  7  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 25 21  2  0     0  0
  3  4  1  0     0  0
 20 24  2  0     0  0
 11 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.58169870868026

><pIC50 value against TTDR01156>
6.58169870868026

$$$$

          11280715252D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    1.4500   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.9958    0.0000 S   0  0  0  0  0  0           0  0  0
    0.5792    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3042    0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6625   -2.5792    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  2  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8 12  1  0     0  0
  9  7  2  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12 11  2  0     0  0
 13 10  1  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17  3  1  0     0  0
 18 22  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 21  1  0     0  0
 25 20  2  0     0  0
 26 19  1  0     0  0
 27 25  1  0     0  0
  5  4  1  0     0  0
  8 13  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.95860731484177

><pIC50 value against TTDR01156>
7.95860731484177

$$$$

  CDK    9/16/09,10:0

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.4831   -2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -2.7707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0561   -1.5295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   -2.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -3.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -2.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384   -3.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -4.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -3.5752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -3.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -4.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -5.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999   -4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934   -3.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769   -3.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692   -2.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -2.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9488   -2.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4988   -3.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0834   -3.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -3.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  9  1  0  0  0  0 
  3  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  2  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 25  2  0  0  0  0 
  1 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.85387196432176

><pIC50 value against TTDR01156>
6.85387196432176

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    8.2667    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6292    1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7292   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9875    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11 13  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  7  1  0     0  0
 15 18  1  0     0  0
 16  2  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 19 15  2  0     0  0
 20 15  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 12 11  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.27572413039921

><pIC50 value against TTDR01156>
6.27572413039921

$$$$

  SciTegic01161211233D

 23 24  0  0  0  0            999 V2000
    5.2407   -3.9690    0.0000 C   0  0
    4.9776   -4.7532    0.0000 C   0  0
    5.6395   -5.2459    0.0000 N   0  0
    6.3134   -4.7665    0.0000 C   0  0
    6.0635   -3.9807    0.0000 C   0  0
    4.8365   -3.2496    0.0000 C   0  0
    4.0115   -3.2389    0.0000 C   0  0
    3.6084   -2.5191    0.0000 C   0  0
    4.0291   -1.8102    0.0000 O   0  0
    2.7824   -2.5085    0.0000 C   0  0
    7.0473   -5.1420    0.0000 C   0  0
    7.7400   -4.6939    0.0000 C   0  0
    8.4744   -5.0696    0.0000 C   0  0
    8.5195   -5.8941    0.0000 O   0  0
    9.1704   -4.6220    0.0000 N   0  0
    9.9038   -4.9998    0.0000 O   0  0
    5.6307   -6.0708    0.0000 C   0  0
    2.3817   -1.7887    0.0000 C   0  0
    1.5565   -1.7778    0.0000 C   0  0
    1.1335   -2.4882    0.0000 C   0  0
    1.5417   -3.2113    0.0000 C   0  0
    2.3655   -3.2187    0.0000 C   0  0
    1.1536   -1.0578    0.0000 C   0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 19 23  1  0
M  END

><pIC50 value against TTDS00095>
5.60205999132796

><pIC50 value against TTDR01156>
5.60205999132796

$$$$

  SciTegic01091215432D

 27 28  0  0  0  0            999 V2000
    3.5627    1.4416    0.0000 C   0  0
    2.8483    1.0291    0.0000 C   0  0
    2.1338    1.4416    0.0000 C   0  0
    3.5627    2.2666    0.0000 O   0  0
    4.2772    1.0291    0.0000 N   0  0
    4.9917    1.4416    0.0000 O   0  0
   -1.2792    0.6166    0.0000 C   0  0
   -0.7942    1.2840    0.0000 N   0  0
   -0.0096    1.0291    0.0000 C   0  0
   -0.0096    0.2041    0.0000 C   0  0
   -0.7942   -0.0508    0.0000 N   0  0
    0.7048    1.4416    0.0000 C   0  0
    1.4193    1.0291    0.0000 C   0  0
    1.4193    0.2041    0.0000 C   0  0
    0.7048   -0.2084    0.0000 C   0  0
   -1.0492   -0.8355    0.0000 C   0  0
   -1.8562   -1.0070    0.0000 C   0  0
   -2.1111   -1.7916    0.0000 N   0  0
   -2.9181   -1.9631    0.0000 C   0  0
   -3.1316   -2.7600    0.0000 C   0  0
   -3.5014   -1.3798    0.0000 C   0  0
   -2.1042    0.6166    0.0000 C   0  0
   -2.5167    1.3311    0.0000 C   0  0
   -3.3417    1.3311    0.0000 C   0  0
   -3.7542    2.0455    0.0000 C   0  0
   -4.5792    2.0455    0.0000 C   0  0
   -4.9917    2.7600    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  5  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 11  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 12  2  0
 16 17  1  0
 19 20  1  0
 19 21  1  0
 18 19  1  0
 17 18  1  0
 11 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 22  1  0
  3 13  1  0
M  END

><pIC50 value against TTDS00095>
7.69897000433602

><pIC50 value against TTDR01156>
7.74472749489669

$$$$

          03140815512D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -0.2754   -4.1709    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4443   -3.7574    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4411   -2.9259    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2774   -2.5170    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1538   -2.5097    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8706   -2.9188    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1496   -1.6844    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8746   -3.7442    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1620   -4.1578    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1657   -4.9824    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8831   -5.3923    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5982   -4.9717    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5909   -4.1485    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3018   -3.7293    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9886   -3.7578    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9890   -2.9345    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6983   -2.5252    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4119   -2.9349    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4115   -3.7584    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6977   -4.1722    0.0000 N   0  0  0  0  0  0           0  0  0
  4 16  1  0     0  0
  9 10  1  0     0  0
  1  2  2  0     0  0
 10 11  2  0     0  0
  3  5  1  0     0  0
 11 12  1  0     0  0
 15  1  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  5  6  1  0     0  0
 13 14  1  0     0  0
 15 16  2  0     0  0
  2  3  1  0     0  0
  5  7  2  0     0  0
  6  8  1  0     0  0
  3  4  2  0     0  0
  8  9  2  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDR01156>
5.69897000433602

$$$$

          11280715242D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
   -2.9750    1.2708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7833    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    1.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    2.6000    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.8458    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542    1.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8667    1.5833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8333    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1833    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2500    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8750   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8083    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6583   -0.1417    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  2  0     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  6  2  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12 16  1  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 11  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20 13  1  0     0  0
 21 19  1  0     0  0
  5  4  1  0     0  0
 21 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.72124639904717

><pIC50 value against TTDR01156>
7.72124639904717

$$$$

  SciTegic01161211233D

 13 14  0  0  0  0            999 V2000
   -4.5140   -5.5584    0.0000 O   0  0
   -3.6890   -5.5548    0.0000 C   0  0
   -3.2754   -6.2689    0.0000 C   0  0
   -2.4511   -6.2657    0.0000 C   0  0
   -2.0408   -5.5488    0.0000 C   0  0
   -2.4608   -4.8338    0.0000 C   0  0
   -3.2838   -4.8405    0.0000 C   0  0
   -1.2205   -5.5445    0.0000 C   0  0
   -0.7318   -6.2092    0.0000 C   0  0
    0.0515   -5.9499    0.0000 C   0  0
    0.0468   -5.1247    0.0000 S   0  0
   -0.7394   -4.8743    0.0000 S   0  0
    0.7217   -6.4310    0.0000 S   0  0
  6  7  2  0
  7  2  1  0
  8  9  2  0
  3  4  1  0
  4  5  2  0
  2  3  2  0
  5  6  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  8  1  0
  5  8  1  0
  1  2  1  0
 10 13  2  0
M  END

><pIC50 value against TTDS00095>
6.34678748622466

><pIC50 value against TTDR01156>
6.34678748622466

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    3.9500   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7708    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4750   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    0.5083    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9083   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6125   -2.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6083   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -1.5500    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 18  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
 16  3  1  0     0  0
 17  2  2  0     0  0
 18 22  1  0     0  0
 19  6  2  0     0  0
 20 15  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 17  1  0     0  0
 26 25  2  0     0  0
 19 26  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDR01156>
5.30102999566398

$$$$

          11280715372D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   -0.3583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 16  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 13  2  0     0  0
  9  7  1  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  9  2  0     0  0
 13 10  1  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19 15  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
  8 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.5543957967264

><pIC50 value against TTDR01156>
6.5543957967264

$$$$

  SciTegic06141115222D

 19 19  0  0  0  0            999 V2000
    2.2708   -6.7277    0.0000 C   0  0
    2.2714   -5.9001    0.0000 C   0  0
    2.9887   -5.4817    0.0000 C   0  0
    2.9830   -4.6522    0.0000 C   0  0
    3.7003   -4.2340    0.0000 C   0  0
    3.6986   -3.4023    0.0000 C   0  0
    1.5535   -7.1461    0.0000 O   0  0
    2.9938   -7.1388    0.0000 N   0  0
    4.4158   -2.9840    0.0000 S   0  3
    5.1349   -3.3973    0.0000 C   0  0
    5.1407   -4.2268    0.0000 C   0  0
    5.8573   -4.6363    0.0000 C   0  0
    6.5746   -4.2179    0.0000 C   0  0
    6.5752   -3.3901    0.0000 C   0  0
    5.8522   -2.9791    0.0000 C   0  0
    2.9960   -7.9709    0.0000 O   0  0
    4.4133   -2.1582    0.0000 O   0  5
    7.2945   -4.6318    0.0000 O   0  0
    8.0129   -4.2153    0.0000 C   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  7  2  0
  1  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
  9 17  1  0
 13 18  1  0
  2  3  2  0
 18 19  1  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDS00095>
5.26760624017703

><pIC50 value against TTDR01156>
5.26760624017703

$$$$

  SciTegic06141115222D

 18 18  0  0  0  0            999 V2000
    2.2703   -6.7290    0.0000 C   0  0
    2.2708   -5.9010    0.0000 C   0  0
    2.9883   -5.4826    0.0000 C   0  0
    2.9826   -4.6529    0.0000 C   0  0
    3.7001   -4.2343    0.0000 C   0  0
    3.6983   -3.4024    0.0000 C   0  0
    1.5528   -7.1475    0.0000 O   0  0
    2.9936   -7.1403    0.0000 N   0  0
    4.4158   -2.9839    0.0000 S   0  3
    5.1351   -3.3974    0.0000 C   0  0
    5.1409   -4.2271    0.0000 C   0  0
    5.8579   -4.6367    0.0000 C   0  0
    6.5754   -4.2183    0.0000 C   0  0
    6.5760   -3.3901    0.0000 C   0  0
    5.8527   -2.9789    0.0000 C   0  0
    2.9958   -7.9727    0.0000 O   0  0
    7.2916   -4.6298    0.0000 Cl  0  0
    4.4133   -2.1579    0.0000 O   0  5
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  2  0
  1  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
 13 17  1  0
  2  3  1  0
  9 18  1  0
M  CHG  2   9   1  18  -1
M  END

><pIC50 value against TTDS00095>
5.88605664769316

><pIC50 value against TTDR01156>
5.88605664769316

$$$$

          11280715302D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
    1.0125   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -6.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7250   -4.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1333   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -3.6542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4167   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2875   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  3  1  0     0  0
 10 12  2  0     0  0
 11  7  2  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 17  1  0     0  0
 16  6  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 10 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.43297363384094

><pIC50 value against TTDR01156>
6.43297363384094

$$$$

          11280715532D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   13.7156  -16.0331    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4287  -15.6182    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1446  -16.0283    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4260  -14.7932    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8577  -15.6134    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5735  -16.0257    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2861  -15.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2838  -14.7856    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5628  -14.3757    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8532  -14.7922    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5750  -16.8508    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0042  -15.6205    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2916  -16.0347    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2939  -16.8607    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0148  -17.2705    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7245  -16.8539    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5813  -17.2765    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8650  -16.8674    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1524  -17.2832    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4343  -16.8758    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7222  -17.2910    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7257  -18.1169    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4471  -18.5258    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1562  -18.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0137  -18.5336    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2970  -18.1255    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0060  -16.8815    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0025  -16.0564    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  2  4  2  0     0  0
 14 15  2  0     0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
 16  1  2  0     0  0
 14 17  1  0     0  0
  8  9  2  0     0  0
 17 18  1  0     0  0
  3  5  1  0     0  0
 18 19  1  0     0  0
  9 10  1  0     0  0
 19 20  2  0     0  0
 10  5  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
  6 11  1  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1 12  1  0     0  0
 22 25  1  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 21 27  1  0     0  0
  6  7  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.35654732351381

><pIC50 value against TTDR01156>
6.30102999566398

$$$$

          11280715092D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    2.8292   -0.5500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.5417   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1542    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4000    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1125   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2500    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2542   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9625    0.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6875    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6750    0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1125   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -1.7750    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  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 10  1  0     0  0
  9 14  1  0     0  0
 10  9  2  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  6  1  0     0  0
 14 18  2  0     0  0
 15 12  1  0     0  0
 16 12  2  0     0  0
 17 15  2  0     0  0
 18 16  1  0     0  0
 19 13  1  0     0  0
 20 10  1  0     0  0
 21  5  2  0     0  0
 22  5  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 25 24  2  0     0  0
 14 17  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.76447155309245

><pIC50 value against TTDR01156>
6.76447155309245

$$$$

          11280715202D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    2.0625   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    1.8333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6500   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875   -4.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8167   -3.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8250    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8250    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    3.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    3.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625    3.9708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500    4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13 14  1  0     0  0
 14 17  2  0     0  0
 15 21  1  0     0  0
 16  4  1  0     0  0
 17  7  1  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20 12  1  0     0  0
 21 23  1  0     0  0
 22 16  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 19  2  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 13  5  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.43179827593301

><pIC50 value against TTDR01156>
8.43179827593301

$$$$

  SciTegic01091215432D

 26 27  0  0  0  0            999 V2000
    3.3565    1.6883    0.0000 C   0  0
    2.6420    1.2758    0.0000 C   0  0
    1.9275    1.6883    0.0000 C   0  0
    3.3565    2.5133    0.0000 O   0  0
    4.0710    1.2758    0.0000 N   0  0
   -1.4854    0.8633    0.0000 C   0  0
   -1.0005    1.5308    0.0000 N   0  0
   -0.2159    1.2758    0.0000 C   0  0
   -0.2159    0.4508    0.0000 C   0  0
   -1.0005    0.1959    0.0000 N   0  0
    0.4986    1.6883    0.0000 C   0  0
    1.2131    1.2758    0.0000 C   0  0
    1.2131    0.4508    0.0000 C   0  0
    0.4986    0.0383    0.0000 C   0  0
   -2.3104    0.8633    0.0000 C   0  0
   -2.7229    1.5778    0.0000 C   0  0
   -3.5479    1.5778    0.0000 C   0  0
   -3.9604    2.2923    0.0000 C   0  0
   -4.7854    2.2923    0.0000 C   0  0
   -1.2554   -0.5887    0.0000 C   0  0
   -2.0624   -0.7603    0.0000 C   0  0
   -2.3173   -1.5449    0.0000 N   0  0
   -3.1243   -1.7164    0.0000 C   0  0
   -3.3378   -2.5133    0.0000 C   0  0
   -3.7077   -1.1331    0.0000 C   0  0
    4.7854    1.6883    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  8 11  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  6 15  1  0
 20 21  1  0
 23 24  1  0
 23 25  1  0
 22 23  1  0
 21 22  1  0
 10 20  1  0
  3 12  1  0
  5 26  1  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01156>
7.85387196432176

$$$$

  CDK    9/16/09,9:49

 23 24  0  0  0  0  0  0  0  0999 V2000
    9.7972  -16.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2847  -17.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708  -17.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0706  -16.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2848  -16.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9741  -16.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5643  -16.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7392  -16.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230  -16.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7420  -17.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657  -17.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384  -15.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1577  -15.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9131  -16.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810  -15.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3365  -15.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043  -15.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7598  -15.6946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166  -14.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8475  -16.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292  -18.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6517  -14.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4898  -16.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 11  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 23  1  0  0  0  0 
  6  7  2  0  0  0  0 
 23 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  8  9  2  0  0  0  0 
 16 17  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 18  1  0  0  0  0 
  9 10  1  0  0  0  0 
 17 19  2  0  0  0  0 
  5  1  2  0  0  0  0 
 18 20  1  0  0  0  0 
 10 11  2  0  0  0  0 
 10 21  1  0  0  0  0 
 12 22  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.14508697769215

><pIC50 value against TTDR01156>
5.71219827006977

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    3.6711    0.5925    0.0000 C   0  0
    0.1036    0.1326    0.0000 C   0  0
    0.1160   -0.7003    0.0000 N   0  0
    2.9626    0.1823    0.0000 C   0  0  2  0  0  0
    3.6587    1.4129    0.0000 C   0  0
    4.3921    0.1823    0.0000 C   0  0
    1.5331    0.1574    0.0000 N   0  0
    2.9626   -0.6506    0.0000 N   0  0
    2.2416    0.5676    0.0000 C   0  0
    5.1006    0.6049    0.0000 N   0  0
    0.8246   -1.9309    0.0000 C   0  0
    4.3796    1.8355    0.0000 C   0  0
    0.8121    0.5552    0.0000 C   0  0  1  0  0  0
    1.5455   -1.5207    0.0000 N   0  0
    2.9626   -1.4709    0.0000 C   0  0
    5.1006    1.4377    0.0000 C   0  0
    0.1160   -1.5207    0.0000 C   0  0  1  0  0  0
    2.2416   -1.8811    0.0000 C   0  0  2  0  0  0
   -0.6173    0.5428    0.0000 O   0  0
    2.9502    1.8355    0.0000 O   0  0
    2.2292    1.4004    0.0000 O   0  0
    0.8246   -2.7637    0.0000 O   0  0
    3.6711   -1.8936    0.0000 O   0  0
    0.7997    1.3880    0.0000 C   0  0  2  0  0  0
    5.7967   -3.9819    0.0000 O   0  0
   -0.6173   -0.2776    0.0000 C   0  0
    5.8091   -3.1615    0.0000 C   0  0
    5.8215    0.1947    0.0000 C   0  0
    4.3672    2.6559    0.0000 C   0  0
    5.8091    1.8355    0.0000 C   0  0
   -0.6173   -1.9309    0.0000 C   0  0
    2.2292   -2.7140    0.0000 C   0  0
    6.5301   -2.7513    0.0000 C   0  0
    5.1006   -2.7388    0.0000 C   0  0
    0.0788    1.7858    0.0000 C   0  0
    1.5082    1.8106    0.0000 C   0  0
    6.5301    0.6173    0.0000 C   0  0
    2.9502   -3.1242    0.0000 C   0  0
   -1.3134   -0.7003    0.0000 C   0  0
    4.3796   -3.1490    0.0000 C   0  0
    5.0882    3.0785    0.0000 C   0  0
    3.6711   -2.7264    0.0000 C   0  0
    5.7967    2.6559    0.0000 C   0  0
    7.2386   -3.1739    0.0000 C   0  0
   -1.3134   -1.5207    0.0000 C   0  0
    0.0663    2.6186    0.0000 C   0  0
    3.7503    0.0057    0.0000 H   0  0
    1.3182    1.3127    0.0000 H   0  0
   -0.1096   -2.4700    0.0000 H   0  0
    2.8114   -2.5810    0.0000 H   0  0
    0.5884    2.2811    0.0000 H   0  0
  2 13  1  0
  3  2  1  0
  4  1  1  6
  5  1  1  0
  6  1  2  0
  7  9  1  0
  8  4  1  0
  9  4  1  0
 10  6  1  0
 11 14  1  0
 12  5  1  0
 13  7  1  0
 14 18  1  0
 15  8  1  0
 16 10  1  0
 17  3  1  0
 18 15  1  0
 19  2  2  0
 20  5  2  0
 21  9  2  0
 22 11  2  0
 23 15  2  0
 13 24  1  6
 25 27  2  0
 26  3  1  0
 27 34  1  0
 28 10  1  0
 29 12  1  0
 30 16  1  0
 17 31  1  1
 18 32  1  6
 33 27  1  0
 34 40  1  0
 35 24  1  0
 24 36  1  6
 37 28  1  0
 38 32  1  0
 39 26  1  0
 40 42  1  0
 41 29  2  0
 42 38  1  0
 43 30  2  0
 44 33  1  0
 45 39  1  0
 46 35  1  0
 12 16  2  0
 41 43  1  0
 11 17  1  0
 45 31  1  0
  4 47  1  1
 13 48  1  1
 17 49  1  6
 18 50  1  1
 24 51  1  1
M  END

><pIC50 value against TTDS00095>
6.48148606012211

><pIC50 value against TTDR01156>
6.48148606012211

$$$$

  CDK    9/16/09,9:49

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.4031  -23.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197  -23.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337  -23.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339  -22.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196  -22.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259  -23.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398  -22.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647  -22.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767  -23.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4619  -23.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384  -23.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707  -22.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2966  -22.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014  -22.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273  -22.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321  -22.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1581  -22.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587  -22.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847  -22.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376  -21.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058  -23.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496  -21.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024  -23.0812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  5  1  2  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 22  2  0  0  0  0 
 11  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.44369749923271

><pIC50 value against TTDR01156>
5.97881070093006

$$$$

  SciTegic10121214052D

 52 56  0  0  1  0            999 V2000
    1.0234    0.2237    0.0000 N   0  0
    3.8695    0.2569    0.0000 C   0  0
    5.0254   -0.4144    0.0000 N   0  0
    0.3025   -2.6391    0.0000 C   0  0
    2.4485   -1.3671    0.0000 N   0  0
    1.7318    0.6421    0.0000 C   0  0
    1.0234   -2.1667    0.0000 N   0  0
   -0.3978   -1.3962    0.0000 N   0  0
    4.2051   -0.4971    0.0000 C   0  0
   -0.4184    0.2071    0.0000 C   0  0
    2.4485   -2.2289    0.0000 C   0  0
    0.2901    0.6297    0.0000 C   0  0  2  0  0  0
    2.4278    0.2444    0.0000 C   0  0  2  0  0  0
    5.1953    0.3936    0.0000 C   0  0
    4.4910    0.7954    0.0000 C   0  0
    4.8887   -4.7105    0.0000 O   0  0
   -0.3978   -2.2165    0.0000 C   0  0  2  0  0  0
    5.2947   -3.8695    0.0000 C   0  0
   -0.4184   -0.5966    0.0000 C   0  0
    3.1486    0.6587    0.0000 C   0  0
    1.7442   -2.6391    0.0000 C   0  0  2  0  0  0
    5.6965   -4.7105    0.0000 C   0  0
    0.3025   -3.4594    0.0000 O   0  0
   -1.1311    0.6172    0.0000 O   0  0
    1.7152    1.4624    0.0000 O   0  0
    3.1693   -2.6391    0.0000 O   0  0
    5.5805   -1.0316    0.0000 O   0  0
    0.2901    1.4500    0.0000 C   0  0  2  0  0  0
   -1.1144   -0.9819    0.0000 C   0  0
    6.0156   -3.4594    0.0000 C   0  0
    4.5904   -3.4594    0.0000 C   0  0
    5.9161    0.7954    0.0000 C   0  0
    4.4910    1.6282    0.0000 C   0  0
   -1.1144   -2.6349    0.0000 C   0  0
    1.7318   -3.4594    0.0000 C   0  0
   -0.4308    1.8519    0.0000 C   0  0
    0.9943    1.8726    0.0000 C   0  0
    5.5805   -1.8519    0.0000 C   0  0
    3.8695   -3.8695    0.0000 C   0  0
    2.4485   -3.8695    0.0000 C   0  0
   -1.8229   -1.3962    0.0000 C   0  0
    6.7033   -3.8571    0.0000 C   0  0
    3.1693   -3.4594    0.0000 C   0  0
    5.9161    1.6282    0.0000 C   0  0
    5.1953    2.0466    0.0000 C   0  0
   -0.4308    2.6929    0.0000 C   0  0
   -1.8229   -2.2165    0.0000 C   0  0
    0.9736    1.0916    0.0000 H   0  0
    2.4885    1.0671    0.0000 H   0  0
   -0.4038   -3.0415    0.0000 H   0  0
    2.4277   -3.1011    0.0000 H   0  0
    0.2769    2.2749    0.0000 H   0  0
  2 20  1  0
  3  9  1  0
  4 17  1  0
  5 13  1  0
  6  1  1  0
  7 21  1  0
  8 19  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16 18  1  0
 17  8  1  0
 18 31  1  0
 19 10  1  0
 13 20  1  6
 21 11  1  0
 22 18  1  0
 23  4  2  0
 24 10  2  0
 25  6  2  0
 26 11  2  0
 27  3  1  0
 12 28  1  6
 29  8  1  0
 30 18  1  0
 31 39  1  0
 32 14  2  0
 33 15  2  0
 17 34  1  1
 21 35  1  6
 36 28  1  0
 28 37  1  6
 38 27  1  0
 39 43  1  0
 40 35  1  0
 41 29  1  0
 42 30  1  0
 43 40  1  0
 44 45  2  0
 45 33  1  0
 46 36  1  0
 47 41  1  0
 14  3  1  0
  4  7  1  0
 34 47  1  0
 44 32  1  0
 16 22  1  0
 12 48  1  1
 13 49  1  1
 17 50  1  6
 21 51  1  1
 28 52  1  1
M  END

><pIC50 value against TTDS00095>
7.22184874961636

><pIC50 value against TTDR01156>
7.22184874961636

$$$$

          11280715492D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
   13.3167  -22.6875    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8292  -22.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8292  -23.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0417  -22.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0417  -23.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1417  -22.6875    0.0000 C   0  0  2  0  0  0           0  0  0
   15.7917  -21.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5542  -21.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3292  -23.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0792  -21.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4750  -21.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0875  -24.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3792  -21.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1875  -22.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3292  -21.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042  -21.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3792  -20.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5542  -23.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6167  -21.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750  -21.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6167  -22.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542  -22.2792    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6167  -23.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417  -21.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   17.0292  -21.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0250  -20.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1375  -24.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3750  -23.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7875  -24.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8542  -21.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8542  -20.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5500  -24.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2667  -21.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3750  -24.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  6     0  0
  7 13  1  0     0  0
  8  6  1  0     0  0
  9  5  2  0     0  0
 10  2  2  0     0  0
 11 14  1  0     0  0
 12  3  2  0     0  0
 13  8  1  0     0  0
 14 16  2  0     0  0
 15  4  2  0     0  0
 16 21  1  0     0  0
 17  7  2  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 11  2  0     0  0
 21 15  1  0     0  0
 22 11  1  0     0  0
 23  9  1  0     0  0
 24 22  1  0     0  0
 25 19  1  0     0  0
 26 19  2  0     0  0
 27 18  2  0     0  0
 28 18  1  0     0  0
 29 28  2  0     0  0
 30 25  2  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 31  2  0     0  0
 34 29  1  0     0  0
  5  4  1  0     0  0
 23 21  2  0     0  0
 34 32  2  0     0  0
 33 30  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.11747546204512

><pIC50 value against TTDR01156>
6.11747546204512

$$$$

          11280715152D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
   -1.9208   -1.8292    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3375   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.0292    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2083   -2.2417    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.3458   -1.8292    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4875   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6333   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2083   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875   -1.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2250   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2292   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2125   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5125    0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8000   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7708   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0958    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5333   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2250   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
  5 10  1  6     0  0
  4 11  1  1     0  0
 12 21  1  0     0  0
 13  7  2  0     0  0
 14 12  2  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
  6 18  1  6     0  0
 19 16  1  0     0  0
 20 11  1  0     0  0
 21 26  1  0     0  0
 22 15  1  0     0  0
 23 17  1  0     0  0
 24 17  2  0     0  0
 25 18  1  0     0  0
 26 30  1  0     0  0
 27 22  1  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 27  1  0     0  0
 31 25  1  0     0  0
 32 24  1  0     0  0
 33 23  2  0     0  0
 34 32  2  0     0  0
  4  6  1  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.29242982390206

><pIC50 value against TTDR01156>
7.29242982390206

$$$$

  CDK    9/16/09,9:57

 33 35  0  0  0  0  0  0  0  0999 V2000
   11.0751    1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7874    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4996    1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2120    2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9243    1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6365    2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3489    1.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0612    2.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7734    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4858    2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7854    3.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5016    1.0845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7754    1.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2191    0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2211   -0.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9344    1.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2196   -1.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9369   -1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9385   -0.5587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6531   -0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3577    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2724    3.1376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4629    3.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6062    1.9769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    2.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460    3.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9243    3.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0816    1.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9015    1.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 15 21  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 
 20 21  1  0  0  0  0 
  2 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  3 12  1  6  0  0  0 
  1  2  1  0  0  0  0 
  9 13  2  0  0  0  0 
  6  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  2  0  0  0  0 
 12 14  1  0  0  0  0 
  3  4  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 16  2  0  0  0  0 
 31 32  1  0  0  0  0 
 15 17  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 26 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.25963731050576

><pIC50 value against TTDR01156>
6.76955107862173

$$$$

  CDK    12/20/10,14:45

 36 36  0  0  0  0  0  0  0  0999 V2000
   -1.9833  -25.7167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083  -28.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958  -27.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083  -26.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958  -25.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542  -25.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250  -26.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083  -25.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250  -27.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667  -25.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542  -26.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833  -28.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542  -28.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625  -26.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667  -27.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958  -26.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625  -25.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958  -24.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375  -26.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625  -27.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250  -25.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750  -26.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542  -29.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750  -25.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667  -24.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833  -29.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375  -28.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542  -27.7792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042  -24.0667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917  -25.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375  -25.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917  -24.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833  -24.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958  -29.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667  -29.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542  -24.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0 
  3  2  1  0  0  0  0 
  4  8  1  0  0  0  0 
  5  1  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7  4  1  0  0  0  0 
  8  5  1  0  0  0  0 
  9  7  1  0  0  0  0 
 10  1  1  0  0  0  0 
 11  6  1  0  0  0  0 
 12 15  1  0  0  0  0 
 13 20  1  0  0  0  0 
 14 11  1  0  0  0  0 
 15 13  1  0  0  0  0 
 16  3  2  0  0  0  0 
 17  6  2  0  0  0  0 
 18  5  2  0  0  0  0 
 19  7  2  0  0  0  0 
 20 14  1  0  0  0  0 
 21  8  2  0  0  0  0 
 14 22  1  6  0  0  0 
 23 13  2  0  0  0  0 
 24 22  2  0  0  0  0 
 10 25  1  1  0  0  0 
 12 26  1  6  0  0  0 
  9 27  1  6  0  0  0 
 28 27  1  0  0  0  0 
 29 32  1  0  0  0  0 
 30 24  1  0  0  0  0 
 31 21  1  0  0  0  0 
 32 30  1  0  0  0  0 
 33 25  1  0  0  0  0 
 34 26  1  0  0  0  0 
 35 26  1  0  0  0  0 
 36 25  1  0  0  0  0 
  3 12  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
11.8239087409443

><pIC50 value against TTDR01156>
10.4202164033832

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.4810    0.2489    0.0000 N   0  0
    4.3310    0.2821    0.0000 C   0  0
    5.4885   -0.3900    0.0000 N   0  0
    0.7634   -2.6177    0.0000 C   0  0
    2.1822    0.6679    0.0000 C   0  0
    2.9040   -1.3441    0.0000 N   0  0
    1.4810   -2.1448    0.0000 N   0  0
    0.0540   -1.3732    0.0000 N   0  0
    4.6671   -0.4729    0.0000 C   0  0
    2.9040   -2.2153    0.0000 C   0  0
    0.0373    0.2323    0.0000 C   0  0
    0.7467    0.6554    0.0000 C   0  0  2  0  0  0
    2.8915    0.2696    0.0000 C   0  0  1  0  0  0
    5.6545    0.4190    0.0000 C   0  0
    4.9451    0.8172    0.0000 C   0  0
    0.0540   -2.1946    0.0000 C   0  0  2  0  0  0
    0.0415   -0.5725    0.0000 C   0  0
    3.6092    0.6845    0.0000 C   0  0
    2.2029   -2.6177    0.0000 C   0  0  2  0  0  0
    2.1697    1.4893    0.0000 S   0  0
    3.6258   -2.6177    0.0000 S   0  0
    0.7592   -3.4392    0.0000 O   0  0
   -0.6803    0.6347    0.0000 O   0  0
    6.0403   -1.0081    0.0000 O   0  0
    5.7623   -4.6920    0.0000 O   0  0
    0.7385    1.4768    0.0000 C   0  0  2  0  0  0
    5.7623   -3.8581    0.0000 C   0  0
   -0.6803   -0.9583    0.0000 C   0  0
    6.3763    0.8172    0.0000 C   0  0
    4.9451    1.6553    0.0000 C   0  0
   -0.6803   -2.6177    0.0000 C   0  0
    2.1822   -3.4392    0.0000 C   0  0
    6.4759   -3.4392    0.0000 C   0  0
    5.0529   -3.4392    0.0000 C   0  0
    0.0166    1.8751    0.0000 C   0  0
    1.4479    1.8917    0.0000 C   0  0
    6.0403   -1.8295    0.0000 C   0  0
    2.9040   -3.8581    0.0000 C   0  0
    4.3310   -3.8581    0.0000 C   0  0
   -1.3690   -1.3732    0.0000 C   0  0
    3.6258   -3.4392    0.0000 C   0  0
    6.3763    1.6553    0.0000 C   0  0
    5.6545    2.0742    0.0000 C   0  0
    7.1977   -3.8581    0.0000 C   0  0
    0.0166    2.7131    0.0000 C   0  0
   -1.3690   -2.1946    0.0000 C   0  0
    1.4256    1.1241    0.0000 H   0  0
    2.9478    1.0927    0.0000 H   0  0
    0.0478   -3.0196    0.0000 H   0  0
    2.8810   -3.0876    0.0000 H   0  0
    0.7282    2.3017    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5  1  2  0
  6 13  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10  6  2  3
 11 12  1  0
 12  1  1  0
 13  5  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 11  1  0
 13 18  1  6
 19 10  1  0
 20  5  1  0
 10 21  1  0
 22  4  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 34  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 27  1  0
 34 39  1  0
 35 26  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 43  2  0
 43 30  1  0
 44 33  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  4  7  1  0
 46 31  1  0
 42 29  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 26 51  1  1
M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDR01156>
7.07058107428571

$$$$

          11280715492D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    6.1127    0.2811    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4054    0.7010    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6839    0.3010    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9785    0.7272    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2569    0.3271    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5475    0.7510    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8342    0.6812    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0965   -0.5451    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8259    0.3510    0.0000 S   0  0  0  0  0  0           0  0  0
    1.8138   -0.4730    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5192   -0.8993    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5047   -1.7193    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7832   -2.1194    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0761   -1.6994    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0921   -0.8732    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8059   -0.9696    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  1  0     0  0
  5  6  1  0     0  0
  1  7  2  0     0  0
  1  8  1  0     0  0
 10 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
 10 15  2  0     0  0
  9 10  1  0     0  0
  6  9  1  0     0  0
  8 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.0268721464003

><pIC50 value against TTDR01156>
5.0268721464003

$$$$

  Mrv0541 04051115152D          

 22 24  0  0  0  0            999 V2000
    0.9593    1.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697    0.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4697    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    1.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842    2.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    2.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6131    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -3.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -3.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 17  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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 16  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00095>
7.22184874961636

><pIC50 value against TTDR01156>
7.56863623584101

$$$$

          11280715302D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -5.0375   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4375   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -3.0917    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.2458   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6208   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -2.2750    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0583   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2417   -2.2417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3875   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4583   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0375   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6875   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4542   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5167   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.9000   -3.9875    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 13  1  0     0  0
  5  8  2  0     0  0
  6  7  1  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9 16  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23 26  1  0     0  0
 24 25  1  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27  5  1  0     0  0
 28  8  1  0     0  0
 29 30  1  0     0  0
 30 28  2  0     0  0
  2  5  1  0     0  0
 27 29  2  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.2839966563652

><pIC50 value against TTDR01156>
7.2839966563652

$$$$

  SciTegic01161211222D

 24 26  0  0  0  0            999 V2000
   -7.8368  -10.1751    0.0000 O   0  0
   -7.8302   -8.9751    0.0000 N   0  0
   -6.5267   -8.2310    0.0000 C   0  0
   -5.4907   -8.8365    0.0000 O   0  0
   -6.5184   -6.7302    0.0000 C   0  0
   -5.2150   -5.9862    0.0000 C   0  0
   -5.2067   -4.4854    0.0000 C   0  0
   -3.9033   -3.7414    0.0000 C   0  0
   -3.8950   -2.2406    0.0000 C   0  0
   -2.5914   -1.4965    0.0000 N   0  0
   -2.5914    0.0000    0.0000 C   0  0
   -3.6307    0.6000    0.0000 O   0  0
   -1.2957    0.7482    0.0000 C   0  0
   -1.2957    2.2447    0.0000 C   0  0
    0.0000    3.0112    0.0000 C   0  0
    1.2957    2.2447    0.0000 C   0  0
    1.2957    0.7482    0.0000 C   0  0
    2.5914    0.0000    0.0000 C   0  0
    2.5914   -1.4965    0.0000 C   0  0
    1.2957   -2.2629    0.0000 C   0  0
    0.0000   -1.4965    0.0000 C   0  0
   -1.2957   -2.2629    0.0000 C   0  0
   -1.2957   -3.4629    0.0000 O   0  0
    0.0000    0.0000    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  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
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 10  1  0
 22 23  2  0
 21 24  2  0
 24 13  1  0
 24 17  1  0
M  END

><pIC50 value against TTDS00095>
8.82390874094432

><pIC50 value against TTDR01156>
8.65757731917779

$$$$

  CDK    9/16/09,9:45

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.3961   -4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752   -5.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672   -5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -4.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9359   -4.3860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -5.0026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4652   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -4.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -3.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -3.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1115   -4.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -3.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -4.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -4.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -4.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -4.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6829   -4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983   -4.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1119   -4.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -5.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8272   -4.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937   -3.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4639   -2.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826   -3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5056   -3.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -4.7134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 13 15  1  0  0  0  0 
  4  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  2  2  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  2  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  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 11  1  0  0  0  0 
 20 22  2  0  0  0  0 
 11 12  2  0  0  0  0 
 21 23  1  0  0  0  0 
 12  7  1  0  0  0  0 
  5 24  1  0  0  0  0 
  4  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1 13  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  1 14  2  0  0  0  0 
  9 31  1  0  0  0  0 
 31  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.73048705578208

><pIC50 value against TTDR01156>
6.95078197732982

$$$$

  SciTegic11161115462D

 27 30  0  0  0  0            999 V2000
    3.4942   -2.2535    0.0000 C   0  0
    4.2059   -2.6662    0.0000 N   0  0
    4.9236   -2.2571    0.0000 C   0  0
    4.9223   -1.4311    0.0000 C   0  0
    4.2106   -1.0183    0.0000 C   0  0
    3.4929   -1.4274    0.0000 N   0  0
    5.6420   -1.0183    0.0000 C   0  0
    6.3538   -1.4311    0.0000 O   0  0
    1.8798   -3.6547    0.0000 C   0  0  2  0  0  0
    2.6883   -3.4860    0.0000 C   0  0
    2.7765   -2.6625    0.0000 N   0  0
    2.0226   -2.3279    0.0000 C   0  0
    1.4706   -2.9370    0.0000 C   0  0  2  0  0  0
    1.0558   -3.6524    0.0000 C   0  0  1  0  0  0
    0.3396   -4.0671    0.0000 N   0  0
   -0.3684   -3.6565    0.0000 C   0  0
   -1.0827   -4.0690    0.0000 C   0  0
    2.0892   -4.4453    0.0000 H   0  0
    1.0544   -2.2222    0.0000 H   0  0
    5.6348   -0.1933    0.0000 N   0  0
    6.2833    0.3167    0.0000 O   0  0
   -1.7945   -3.6542    0.0000 C   0  0
   -2.5083   -4.0660    0.0000 C   0  0
   -2.5086   -4.8918    0.0000 C   0  0
   -1.7892   -5.3039    0.0000 C   0  0
   -1.0784   -4.8897    0.0000 C   0  0
   -3.2225   -5.3053    0.0000 Cl  0  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  2  0
  4  7  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 16 17  1  0
 16 15  1  0
 12 13  1  0
  9 18  1  6
 13 14  1  0
 13 19  1  6
  9 14  1  0
  9 13  1  0
  7 20  1  0
 20 21  1  0
 17 22  2  0
 14 15  1  6
 22 23  1  0
  1 11  1  0
 23 24  2  0
  1  2  1  0
 24 25  1  0
  2  3  2  0
 25 26  2  0
 26 17  1  0
  3  4  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00095>
8.22184874961636

><pIC50 value against TTDR01156>
7.85387196432176

$$$$

          11280715322D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.3542    0.5583    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2750    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917    1.9333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3625    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    0.5333    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7708    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6417    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8 15  1  0     0  0
  9  8  2  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 11  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
 20 13  2  0     0  0
 21 12  2  0     0  0
  4  5  2  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.44733178388781

><pIC50 value against TTDR01156>
6.44733178388781

$$$$

          11280715202D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  2  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 16  2  0     0  0
 10 13  1  0     0  0
 11  5  2  0     0  0
 12  8  1  0     0  0
 13 15  1  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
 16 11  1  0     0  0
  3  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDR01156>
6.95860731484177

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9625   -2.7625    0.0000 C   0  0  3  0  0  0           0  0  0
   14.7292   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8417   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 34  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 13 32  1  1     0  0
 18 33  1  6     0  0
 34 40  1  0     0  0
 35 26  1  0     0  0
 36 26  1  0     0  0
 37 28  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 40 42  1  0     0  0
 41 27  1  0     0  0
 42 39  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
 45 41  1  0     0  0
 46 35  1  0     0  0
 45 32  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9.52287874528034

><pIC50 value against TTDR01156>
9.52287874528034

$$$$

  SciTegic12111210002D

 30 33  0  0  0  0            999 V2000
    2.5000   -0.4125    0.0000 N   0  0
   -2.5042    0.8250    0.0000 C   0  0
    1.7833   -0.8250    0.0000 C   0  0
   -3.2167    0.4125    0.0000 N   0  0
    3.2125   -0.8250    0.0000 C   0  0
   -3.9333    0.8250    0.0000 C   0  0
    1.7833   -1.6500    0.0000 N   0  0
   -1.7875    0.4125    0.0000 C   0  0
    3.9292   -0.4125    0.0000 C   0  0
    1.0708   -0.4125    0.0000 N   0  0
   -2.5042    1.6500    0.0000 O   0  0
   -4.6458    0.4125    0.0000 C   0  0
    5.3583   -0.4125    0.0000 N   0  0
   -1.0750    0.8250    0.0000 C   0  0
   -1.7875   -0.4125    0.0000 C   0  0
    3.2125   -1.6500    0.0000 C   0  0
    2.5000   -2.0625    0.0000 C   0  0
   -4.6458   -0.4125    0.0000 N   0  0
    0.3542   -0.8250    0.0000 C   0  0
   -0.3583   -0.4125    0.0000 C   0  0
   -0.3583    0.4125    0.0000 C   0  0
   -1.0750   -0.8250    0.0000 C   0  0
    4.6417   -0.8250    0.0000 C   0  0
   -3.9333    1.6500    0.0000 C   0  0
    3.9292    0.4125    0.0000 C   0  0
    5.3583    0.4125    0.0000 C   0  0
   -5.3625    0.8250    0.0000 C   0  0
    4.6417    0.8250    0.0000 C   0  0
   -4.6458    2.0625    0.0000 C   0  0
   -5.3625    1.6500    0.0000 C   0  0
  2  8  1  0
  3  1  1  0
  4  2  1  0
  5  1  2  0
  6  4  1  0
  7  3  2  0
  8 14  1  0
  9  5  1  0
 10  3  1  0
 11  2  2  0
 12  6  2  0
 13 23  2  0
 14 21  2  0
 15 22  1  0
 16  5  1  0
 17  7  1  0
 18 12  1  0
 19 10  1  0
 20 19  1  0
 21 20  1  0
 22 20  2  0
 23  9  1  0
 24  6  1  0
 25  9  2  0
 26 28  2  0
 27 12  1  0
 28 25  1  0
 29 24  2  0
 30 29  1  0
 16 17  2  0
 26 13  1  0
 15  8  2  0
 27 30  2  0
M  END

><pIC50 value against TTDS00095>
8.04575749056067

><pIC50 value against TTDR01156>
7.48945498979339

$$$$

          11280715462D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 11  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 15  2  0     0  0
 12 14  1  0     0  0
 13  4  1  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 22  2  0     0  0
  6 12  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDR01156>
7.52287874528034

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -4.2458   -2.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4292    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2500   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5333   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -0.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542    1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6750   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6750   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3875   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3875   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4 11  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 12  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11 15  2  0     0  0
 12 10  1  0     0  0
 13 22  1  0     0  0
 14 20  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17  9  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20 13  1  0     0  0
 21  5  2  0     0  0
 22 24  1  0     0  0
 23  6  2  0     0  0
 24 12  1  0     0  0
 25 26  2  0     0  0
 26 23  1  0     0  0
  7  5  1  0     0  0
 21 25  1  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.17392519729917

><pIC50 value against TTDR01156>
7.17392519729917

$$$$

  SciTegic10121214052D

 52 56  0  0  1  0            999 V2000
    5.4425   -4.0020    0.0000 O   0  0
    6.1649   -4.3590    0.0000 C   0  0
    2.6445   -0.7016    0.0000 N   0  0
    5.4965   -0.6767    0.0000 C   0  0
    6.6548   -1.3493    0.0000 N   0  0
    1.9346   -3.5661    0.0000 C   0  0
    5.4965   -4.8074    0.0000 C   0  0
    4.0850   -2.3082    0.0000 N   0  0
    3.3419   -0.2906    0.0000 C   0  0
    2.6445   -3.0929    0.0000 N   0  0
    1.2123   -2.3290    0.0000 N   0  0
    5.8328   -1.4364    0.0000 C   0  0
    1.1998   -0.7224    0.0000 C   0  0
    4.0850   -3.1634    0.0000 C   0  0
    1.9222   -0.2989    0.0000 C   0  0  2  0  0  0
    4.0643   -0.6974    0.0000 C   0  0  2  0  0  0
    6.8250   -0.5355    0.0000 C   0  0
    6.1151   -0.1287    0.0000 C   0  0
    1.2123   -3.1634    0.0000 C   0  0  2  0  0  0
    1.2123   -1.5236    0.0000 C   0  0
    4.7742   -0.2782    0.0000 C   0  0
    3.3627   -3.5661    0.0000 C   0  0  2  0  0  0
    6.9039   -4.7867    0.0000 C   0  0
    1.9222   -4.3881    0.0000 O   0  0
    0.4857   -0.3114    0.0000 O   0  0
    3.3378    0.5438    0.0000 O   0  0
    4.7949   -3.5661    0.0000 O   0  0
    6.9039   -5.5962    0.0000 O   0  0
    7.2111   -1.9595    0.0000 O   0  0
    1.9097    0.5314    0.0000 C   0  0  2  0  0  0
    0.5024   -1.9097    0.0000 C   0  0
    4.7867   -4.3881    0.0000 C   0  0
    7.5473   -0.1287    0.0000 C   0  0
    6.1151    0.7057    0.0000 C   0  0
    3.3627   -4.3881    0.0000 C   0  0
    4.0726   -4.8074    0.0000 C   0  0
    0.5024   -3.5537    0.0000 C   0  0
    7.6096   -4.3881    0.0000 C   0  0
    1.1873    0.9299    0.0000 C   0  0
    2.6279    0.9465    0.0000 C   0  0
    7.2028   -2.7940    0.0000 C   0  0
   -0.2075   -2.3290    0.0000 C   0  0
    8.3112   -4.7867    0.0000 C   0  0
    7.5473    0.7057    0.0000 C   0  0
    6.8250    1.1167    0.0000 C   0  0
    1.1832    1.7519    0.0000 C   0  0
   -0.2075   -3.1634    0.0000 C   0  0
    1.3860    0.3281    0.0000 H   0  0
    4.8095   -1.0514    0.0000 H   0  0
    1.2099   -3.9884    0.0000 H   0  0
    4.0514   -4.0204    0.0000 H   0  0
    1.9015    1.3564    0.0000 H   0  0
  2  1  1  0
  3  9  1  0
  4 21  1  0
  5 12  1  0
  6 10  1  0
  7  1  1  0
  8 14  1  0
  9 16  1  0
 10 22  1  0
 11 19  1  0
 12  4  2  0
 13 20  1  0
 14 22  1  0
 15  3  1  0
 16  8  1  0
 17 18  1  0
 18  4  1  0
 19  6  1  0
 20 11  1  0
 16 21  1  6
 22 35  1  6
 23  2  1  0
 24  6  2  0
 25 13  2  0
 26  9  2  0
 27 14  2  0
 28 23  2  0
 29  5  1  0
 15 30  1  6
 31 11  1  0
 32  7  1  0
 33 17  2  0
 34 18  2  0
 35 36  1  0
 36 32  1  0
 19 37  1  1
 38 23  1  0
 39 30  1  0
 30 40  1  6
 41 29  1  0
 42 47  1  0
 43 38  1  0
 44 45  2  0
 45 34  1  0
 46 39  1  0
 47 37  1  0
  7  2  1  0
 15 13  1  0
 42 31  1  0
 17  5  1  0
 44 33  1  0
 15 48  1  1
 16 49  1  1
 19 50  1  6
 22 51  1  1
 30 52  1  1
M  END

><pIC50 value against TTDS00095>
8.30102999566398

><pIC50 value against TTDR01156>
8.30102999566398

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.9417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4292   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1875   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2083   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -4.0042    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  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 16  1  0     0  0
  8  6  2  0     0  0
  9  7  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12  3  1  0     0  0
 13 11  1  0     0  0
 14  4  1  0     0  0
 15  5  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 14  2  0     0  0
 23 15  2  0     0  0
  4  5  2  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.90308998699194

><pIC50 value against TTDR01156>
7.90308998699194

$$$$

  SciTegic01161211233D

 23 24  0  0  0  0            999 V2000
    6.1865   -2.3190    0.0000 C   0  0
    5.9234   -3.1032    0.0000 C   0  0
    6.5853   -3.5959    0.0000 N   0  0
    7.2592   -3.1165    0.0000 C   0  0
    7.0093   -2.3307    0.0000 C   0  0
    5.7823   -1.5996    0.0000 C   0  0
    4.9574   -1.5889    0.0000 C   0  0
    4.5542   -0.8691    0.0000 C   0  0
    4.9749   -0.1602    0.0000 O   0  0
    3.7283   -0.8585    0.0000 C   0  0
    7.9932   -3.4920    0.0000 C   0  0
    8.6858   -3.0439    0.0000 C   0  0
    9.4203   -3.4196    0.0000 C   0  0
    9.4654   -4.2441    0.0000 O   0  0
   10.1162   -2.9720    0.0000 N   0  0
   10.8497   -3.3498    0.0000 O   0  0
    6.5766   -4.4208    0.0000 C   0  0
    2.4875   -1.5613    0.0000 C   0  0
    3.3114   -1.5687    0.0000 C   0  0
    3.3245   -0.1396    0.0000 C   0  0
    2.0794   -0.8382    0.0000 C   0  0
    2.5028   -0.1285    0.0000 C   0  0
    4.5356   -2.2979    0.0000 C   0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
 10 20  2  0
  3  4  1  0
 21 18  1  0
  4  5  2  0
 18 19  2  0
 19 10  1  0
  8  9  2  0
 22 20  1  0
  8 10  1  0
  5  1  1  0
 21 22  2  0
  4 11  1  0
  7 23  1  0
M  END

><pIC50 value against TTDS00095>
6.24412514432751

><pIC50 value against TTDR01156>
6.24412514432751

$$$$

          11280715212D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    7.9250    0.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2125    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1625   -0.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1625    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -1.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4417   -0.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8792   -0.1167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9250   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9  5  1  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 16  2  0     0  0
 13 15  1  0     0  0
 14 18  1  0     0  0
 15 14  2  0     0  0
 16 14  1  0     0  0
 17  4  1  0     0  0
 18 21  1  0     0  0
 19 11  1  0     0  0
 20 11  2  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 22  1  0     0  0
 24 19  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
  2  4  1  0     0  0
  7 13  2  0     0  0
 26 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.53760200210104

><pIC50 value against TTDR01156>
5.53760200210104

$$$$

  SciTegic01161211222D

 21 22  0  0  0  0            999 V2000
   -3.8934   -9.3059    0.0000 C   0  0
   -3.8954  -10.1297    0.0000 C   0  0
   -3.1824  -10.5410    0.0000 C   0  0
   -2.4631  -10.1294    0.0000 C   0  0
   -2.4686   -9.2982    0.0000 C   0  0
   -3.1810   -8.8908    0.0000 C   0  0
   -1.7564   -8.8837    0.0000 C   0  0
   -1.0418   -9.2972    0.0000 C   0  0
   -0.3288   -8.8822    0.0000 C   0  0
   -0.3288   -8.0567    0.0000 O   0  0
    1.1008   -8.8783    0.0000 C   0  0
    1.8143   -9.2967    0.0000 C   0  0
    2.5266   -8.8779    0.0000 C   0  0
    2.5268   -8.0517    0.0000 C   0  0
    1.8047   -7.6456    0.0000 C   0  0
    1.0958   -8.0584    0.0000 C   0  0
    3.2389   -7.6413    0.0000 C   0  0
    3.2389   -6.8163    0.0000 O   0  0
    0.3871   -9.2922    0.0000 N   0  0
    3.9537   -8.0533    0.0000 N   0  0
    4.6703   -7.6446    0.0000 O   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 14 17  1  0
 17 18  2  0
  1  2  2  0
  2  3  1  0
 17 20  1  0
  9 19  1  0
 19 11  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDR01156>
6.95860731484177

$$$$

  SciTegic01161211252D

 47 51  0  0  0  0            999 V2000
   -0.6402   -0.3219    0.0000 C   0  0  1  0  0  0
    0.0281    0.1609    0.0000 C   0  0
   -0.2271    0.9465    0.0000 C   0  0
   -1.0525    0.9468    0.0000 C   0  0
   -1.3050    0.0789    0.0000 N   0  0
   -3.7107   -0.3295    0.0000 C   0  0
   -3.7183   -1.1548    0.0000 C   0  0  1  0  0  0
   -2.9971    0.0811    0.0000 N   0  0
   -3.0077   -1.5695    0.0000 N   0  0
   -2.5904    0.7985    0.0000 C   0  0  2  0  0  0
   -1.7651    0.7985    0.0000 C   0  0
   -0.6433   -1.1472    0.0000 C   0  0
   -2.5965   -2.2751    0.0000 C   0  0
   -1.7712   -2.2751    0.0000 C   0  0  1  0  0  0
   -1.3586   -1.5607    0.0000 N   0  0
   -1.3524    1.5173    0.0000 O   0  0
    0.0693   -1.5630    0.0000 O   0  0
   -3.0103   -2.9888    0.0000 O   0  0
   -4.4257    0.0898    0.0000 O   0  0
   -3.0040    1.5142    0.0000 C   0  0
   -2.5970    2.2317    0.0000 C   0  0
   -1.7714    2.2298    0.0000 C   0  0
   -1.3599    2.9460    0.0000 C   0  0
   -1.7783    3.6587    0.0000 C   0  0
   -2.6061    3.6525    0.0000 C   0  0
   -3.0114    2.9353    0.0000 C   0  0
   -1.3586   -2.9895    0.0000 C   0  0
   -1.7712   -3.7039    0.0000 C   0  0
   -1.3586   -4.4182    0.0000 C   0  0
   -1.7712   -5.1326    0.0000 C   0  0
   -1.3586   -5.8470    0.0000 C   0  0
   -1.7712   -6.5614    0.0000 C   0  0
   -1.3586   -7.2804    0.0000 C   0  0  2  0  0  0
   -1.7712   -7.9948    0.0000 C   0  0
   -0.5333   -7.2804    0.0000 O   0  0
   -2.5965   -6.5614    0.0000 O   0  0
   -4.4376   -1.5630    0.0000 C   0  0
   -4.8523   -2.2720    0.0000 C   0  0
   -5.6823   -2.2720    0.0000 C   0  0
   -5.9397   -3.0538    0.0000 N   0  0
   -4.6038   -3.0586    0.0000 C   0  0
   -5.2729   -3.5382    0.0000 C   0  0
   -5.1880   -4.3550    0.0000 C   0  0
   -4.4395   -4.6892    0.0000 C   0  0
   -3.7745   -4.2056    0.0000 C   0  0
   -3.8604   -3.3918    0.0000 C   0  0
    0.0930   -0.6977    0.0000 H   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  6  8  1  0
  7  9  1  0
  8 10  1  0
 10 11  1  0
 11  5  1  0
  1 12  1  0
 12 15  1  0
  9 13  1  0
 13 14  1  0
 14 15  1  0
 11 16  2  0
 12 17  2  0
 13 18  2  0
  6 19  2  0
 10 20  1  1
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 14 27  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  1
 32 36  2  0
  7 37  1  1
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 42  1  0
 41 38  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 41  1  0
  1 47  1  1
M  END

><pIC50 value against TTDS00095>
7.17069622716897

><pIC50 value against TTDR01156>
6.74714696902011

$$$$

          11280715302D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -3.4958   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3708    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000    0.4833    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3083   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -1.9417    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.6833   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -1.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2125   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0708   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7500   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5833   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9583   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6  4  2  0     0  0
  7  8  1  0     0  0
  8 10  2  0     0  0
  9  1  1  0     0  0
 10 18  1  0     0  0
 11  7  2  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  9  1  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 21  2  0     0  0
 19 12  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 19  2  0     0  0
 24 13  1  0     0  0
 25  4  1  0     0  0
 26  6  1  0     0  0
 27 25  2  0     0  0
 28 27  1  0     0  0
  6  3  1  0     0  0
  5 16  1  0     0  0
 26 28  2  0     0  0
 20 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.27572413039921

><pIC50 value against TTDR01156>
7.27572413039921

$$$$

  CDK    9/16/09,9:49

 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.4071  -20.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238  -21.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378  -21.0772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381  -20.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238  -19.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300  -20.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440  -19.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688  -19.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808  -20.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4661  -21.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425  -21.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665  -19.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925  -20.2126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972  -19.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232  -20.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279  -19.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539  -20.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586  -19.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454  -18.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805  -20.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853  -19.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112  -20.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2641  -18.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324  -20.8912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065  -20.6620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.24949160514865

><pIC50 value against TTDR01156>
6.83268266525182

$$$$

          08180812482D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    7.3236  -21.4041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3224  -22.2315    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0372  -22.6444    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7537  -22.2310    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7508  -21.4005    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0354  -20.9914    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0370  -23.4694    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6076  -22.6434    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8935  -22.2304    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1787  -22.6423    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8941  -21.4054    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4653  -22.2270    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7510  -22.6383    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7499  -23.4642    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4691  -23.8771    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1804  -23.4634    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0301  -20.1692    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6896  -19.6801    0.0000 S   0  0  0  0  0  0           0  0  0
    8.4305  -18.8998    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6083  -18.9051    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3594  -19.6887    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  9 11  2  0     0  0
  5  6  2  0     0  0
 10 12  2  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 10  1  0     0  0
  2  8  1  0     0  0
  6 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.31875876262441

><pIC50 value against TTDR01156>
6.44369749923271

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.2292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7792    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -1.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4000   -0.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7333   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6083    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    1.6500    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 16  1  0     0  0
  8  6  2  0     0  0
  9  7  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15  5  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 13  2  0     0  0
 23 22  1  0     0  0
  3  5  1  0     0  0
 15 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.2518119729938

><pIC50 value against TTDR01156>
7.2518119729938

$$$$

          11280714592D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.3000    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -0.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2167    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7500   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7292    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4667   -0.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3917   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8333    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 16  1  0     0  0
  8  6  2  0     0  0
  9  7  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14  4  1  0     0  0
 15  5  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 14  2  0     0  0
 23 15  2  0     0  0
  5  4  2  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.32790214206428

><pIC50 value against TTDR01156>
7.32790214206428

$$$$

  CDK    9/16/09,10:8

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.7241  -14.0068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4683  -13.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3609  -12.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466  -12.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1572  -13.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1939  -14.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8972  -13.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2162  -14.8682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6227  -14.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3260  -13.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0515  -13.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7550  -13.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4804  -13.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1838  -13.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5027  -14.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9418  -15.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9641  -16.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6450  -14.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3335  -13.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3971  -16.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9961  -17.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5636  -16.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0184  -18.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9066  -12.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242  -14.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456  -14.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6895  -13.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0824  -12.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6541  -12.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325  -12.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4415  -12.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722  -13.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3797  -14.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9885  -15.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
  5 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
  4  5  2  0  0  0  0 
  9 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  1  2  1  0  0  0  0 
 19 24  2  0  0  0  0 
 24 28  1  0  0  0  0 
 11 12  1  0  0  0  0 
 27 25  1  0  0  0  0 
  2  6  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 19  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 13 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
  2  3  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 27  2  0  0  0  0 
  8 16  1  0  0  0  0 
 26 33  1  0  0  0  0 
  6  8  1  6  0  0  0 
 33 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.88605664769316

><pIC50 value against TTDR01156>
7.74472749489669

$$$$

          11280715242D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    1.4500   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -1.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8792    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.9958    0.0000 S   0  0  0  0  0  0           0  0  0
    0.5792    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -1.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8750    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5333   -0.6375    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.3583   -2.0667    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.6500   -0.9292    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.5125   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042    0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8 22  1  0     0  0
  9 17  1  0     0  0
 10  8  2  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17 19  1  0     0  0
 18 11  1  0     0  0
 19 12  2  0     0  0
 20 13  1  0     0  0
 21  4  1  0     0  0
 22 24  1  0     0  0
 23 21  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 23  1  0     0  0
  6  5  1  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.13076828026902

><pIC50 value against TTDR01156>
7.13076828026902

$$$$

          11280715302D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    0.5792    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7917    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542    0.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -0.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0375    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958    0.3208    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9667    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3167   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3375    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10 15  1  0     0  0
 11 10  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17  8  1  0     0  0
 18  8  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
 10 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDR01156>
5.30102999566398

$$$$

  CDK    9/16/09,9:45

 30 32  0  0  0  0  0  0  0  0999 V2000
   -5.1378   -0.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3449   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952    0.6662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6031    0.0135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961    0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    0.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    1.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988    2.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    2.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    1.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    2.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7485    0.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6823    1.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    1.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545    2.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6850    2.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7518    2.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800    2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7776    3.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3470    2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0 
 13 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 14 16  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 25  1  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  2  0  0  0  0 
  6  7  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 
 30 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.1518108830086

><pIC50 value against TTDR01156>
6.83564714421556

$$$$

  SciTegic04151115542D

 46 51  0  0  0  0            999 V2000
   18.8486   -4.3875    0.0000 C   0  0
   18.8474   -5.2148    0.0000 C   0  0
   19.5622   -5.6277    0.0000 C   0  0
   20.2787   -5.2144    0.0000 C   0  0
   20.2758   -4.3838    0.0000 C   0  0
   19.5604   -3.9747    0.0000 C   0  0
   20.9887   -3.9686    0.0000 C   0  0
   21.7047   -4.3784    0.0000 C   0  0
   22.4177   -3.9633    0.0000 C   0  0
   23.1337   -4.3731    0.0000 N   0  0
   22.4145   -3.1383    0.0000 O   0  0
   23.8466   -3.9579    0.0000 C   0  0
   24.5586   -4.3694    0.0000 C   0  0
   25.2710   -3.9549    0.0000 C   0  0
   25.2683   -3.1291    0.0000 C   0  0
   24.5473   -2.7194    0.0000 C   0  0
   23.8378   -3.1363    0.0000 C   0  0
   24.5597   -5.1944    0.0000 N   0  0
   18.1326   -5.6268    0.0000 C   0  0
   17.4185   -5.2137    0.0000 C   0  0
   16.7037   -5.6256    0.0000 N   0  0
   17.4191   -4.3887    0.0000 O   0  0
   18.1320   -6.4518    0.0000 N   0  0
   18.8461   -6.8648    0.0000 C   0  0
   18.8455   -7.6898    0.0000 C   0  0
   15.9895   -5.2126    0.0000 C   0  0
   15.9950   -4.3866    0.0000 C   0  0
   15.2817   -3.9736    0.0000 C   0  0
   14.5659   -4.3856    0.0000 C   0  0
   14.5679   -5.2148    0.0000 C   0  0
   15.2818   -5.6241    0.0000 C   0  0
   13.8512   -3.9735    0.0000 C   0  0
   19.5596   -8.1029    0.0000 N   0  0
   19.5556   -8.9257    0.0000 C   0  0
   20.2656   -9.3386    0.0000 C   0  0
   20.9828   -8.9302    0.0000 C   0  0
   20.9855   -8.1043    0.0000 C   0  0
   20.2709   -7.6867    0.0000 C   0  0
   13.8548   -3.1500    0.0000 C   0  0
   13.1409   -2.7380    0.0000 C   0  0
   12.4257   -3.1509    0.0000 C   0  0
   12.4288   -3.9802    0.0000 C   0  0
   13.1432   -4.3885    0.0000 C   0  0
   11.7104   -2.7397    0.0000 C   0  0
   11.2956   -2.0292    0.0000 C   0  0
   10.8845   -2.7445    0.0000 C   0  0
  9 11  2  0
 19 23  1  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  1  0
  6  1  1  0
 21 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
  5  7  1  0
 29 30  1  0
 14 15  2  0
 30 31  2  0
 31 26  1  0
  3  4  2  0
 29 32  1  0
 15 16  1  0
 25 33  1  0
 33 34  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
 13 18  1  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
  8  9  1  0
 32 39  2  0
  2 19  1  0
 39 40  1  0
  4  5  1  0
 40 41  2  0
 19 20  1  0
 41 42  1  0
  9 10  1  0
 42 43  2  0
 43 32  1  0
 20 21  1  0
 41 44  1  0
 45 44  1  0
 46 45  1  0
 44 46  1  0
  2  3  1  0
 20 22  2  0
M  END

><pIC50 value against TTDS00095>
7.30102999566398

><pIC50 value against TTDR01156>
6.61978875828839

$$$$

  CDK    9/16/09,9:59

 27 27  0  0  0  0  0  0  0  0999 V2000
   -1.8681   -8.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693   -9.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -9.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -9.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4409   -8.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -8.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -7.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -8.1126    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546  -10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403  -11.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405  -11.8279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550  -12.2402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743  -10.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9887  -11.0032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -9.7656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032  -10.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176  -11.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322  -10.5912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542  -10.5875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667  -11.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816  -10.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956  -11.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106  -10.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5245  -11.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   -9.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236  -11.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395  -10.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  1  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 24 26  2  0  0  0  0 
 10 13  1  0  0  0  0 
 24 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.48148606012211

><pIC50 value against TTDR01156>
6.48148606012211

$$$$

          11280715302D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -3.3333   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7250   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5333   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625   -0.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2417    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3458   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375    1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542    0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1000    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    0.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    0.6667   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    0.8583    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9833   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7458   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1875   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  8  2  0     0  0
  5 12  1  0     0  0
  6  7  1  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9 15  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12 11  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 19  1  0     0  0
 16  5  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23  4  1  0     0  0
 24  8  1  0     0  0
 25 16  1  0     0  0
 26 16  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
  2  4  1  0     0  0
 23 27  2  0     0  0
 15 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.63827216398241

><pIC50 value against TTDR01156>
7.63827216398241

$$$$

          11280715432D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -1.5708   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5708   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4292    0.3083    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0000   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667    0.7208    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8542    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8583    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4333   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11 15  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19 12  2  0     0  0
 20 18  2  0     0  0
 20 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01156>
5.52287874528034

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -6.1417   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
   -6.3417   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5333   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7875    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.7792   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917    1.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   -7.5542   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    0.3750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6458    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.6167   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.9917   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5000   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
   -8.0542    0.1500    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0708   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0708    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9583   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1583   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  2  1  0     0  0
 10  6  2  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13 19  1  0     0  0
 14 15  1  0     0  0
 15 11  2  0     0  0
 16 26  1  0     0  0
 17 14  1  0     0  0
 18 25  1  0     0  0
 19 23  2  0     0  0
 20 22  1  0     0  0
 21 12  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24  4  1  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
  4  2  1  0     0  0
  9 14  2  0     0  0
 20 13  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.85387196432176

><pIC50 value against TTDR01156>
7.85387196432176

$$$$

          11280715322D 1   1.00000     0.00000     0

 45 48  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
   13.9625   -2.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7292   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21 34  1  0     0  0
 22  9  2  0     0  0
 23 12  2  0     0  0
 24 21  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27 21  1  0     0  0
 28  2  1  0     0  0
 29 27  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 13 32  1  1     0  0
 18 33  1  6     0  0
 34 38  1  0     0  0
 35 26  1  0     0  0
 36 26  1  0     0  0
 37 25  1  0     0  0
 38 41  1  0     0  0
 39 33  1  0     0  0
 40 28  1  0     0  0
 41 39  1  0     0  0
 42 31  2  0     0  0
 43 42  1  0     0  0
 44 40  1  0     0  0
 45 35  1  0     0  0
 44 32  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9.69897000433602

><pIC50 value against TTDR01156>
9.69897000433602

$$$$

          11280715202D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
   -0.8083   -0.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3167   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -1.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5958    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8125   -1.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2125   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3333    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7333    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5958    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  1  2  0     0  0
  6 17  1  0     0  0
  7 13  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 10  2  0     0  0
 13 11  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  1  1  0     0  0
 17 22  1  0     0  0
 18 15  2  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 16  1  0     0  0
 22 24  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 18  1  0     0  0
 26 19  2  0     0  0
 27 26  1  0     0  0
  7 12  1  0     0  0
 27 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.84466396253494

><pIC50 value against TTDR01156>
6.84466396253494

$$$$

          01220811372D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    9.5969  -20.0563    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3118  -20.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0266  -19.2284    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0266  -20.0563    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7415  -20.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4605  -20.0563    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4605  -19.2284    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7415  -18.8164    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7415  -21.2963    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1754  -20.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8902  -20.0563    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6051  -20.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3182  -20.0557    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0321  -20.4670    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3175  -19.2319    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7452  -20.0545    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8838  -20.4688    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1699  -20.0576    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1742  -19.2349    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4612  -18.8236    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7471  -19.2362    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7505  -20.0643    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4640  -20.4718    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  2  4  1  0     0  0
 12 13  1  0     0  0
  1  2  1  0     0  0
 13 14  1  0     0  0
  3  4  1  0     0  0
 13 15  2  0     0  0
  3  8  1  0     0  0
 14 16  1  0     0  0
  4  5  1  0     0  0
  1 17  1  0     0  0
  5  6  1  0     0  0
 17 18  1  0     0  0
  6  7  2  0     0  0
 18 19  2  0     0  0
  7  8  1  0     0  0
 19 20  1  0     0  0
  5  9  2  0     0  0
 20 21  2  0     0  0
  6 10  1  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
M  END

><pIC50 value against TTDS00095>
5.49349496759513

><pIC50 value against TTDR01156>
5.49349496759513

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
   -1.8708   -1.2917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5833   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.0875   -0.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.3000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2750   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9500   -3.3167    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.4708    0.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5375   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1583   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
  4 10  1  6     0  0
 11 20  1  0     0  0
  5 12  1  1     0  0
 13  7  2  0     0  0
 14 11  2  0     0  0
 15  7  1  0     0  0
 16 11  1  0     0  0
 17 16  1  0     0  0
 18 10  1  0     0  0
 19 12  1  0     0  0
 20 24  1  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 18  1  0     0  0
 24 28  1  0     0  0
 25 21  1  0     0  0
 26 19  1  0     0  0
 27 19  1  0     0  0
 28 25  1  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31 29  1  0     0  0
  5  6  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.19382002601611

><pIC50 value against TTDR01156>
6.19382002601611

$$$$

  SciTegic02271217242D

 20 20  0  0  0  0            999 V2000
   11.1355   -5.1899    0.0000 C   0  0
   10.4216   -4.7849    0.0000 N   0  0
   16.1459   -4.7641    0.0000 C   0  0
   11.1438   -6.0166    0.0000 O   0  0
   16.1459   -3.9373    0.0000 O   0  0
   16.8682   -5.1774    0.0000 N   0  0
    9.7076   -5.1983    0.0000 C   0  0
   17.5822   -4.7598    0.0000 O   0  0
   11.8495   -4.7766    0.0000 C   0  0
   15.4319   -5.1774    0.0000 C   0  0
    8.9936   -4.7891    0.0000 C   0  0
    9.7076   -6.0292    0.0000 C   0  0
   14.7179   -4.7641    0.0000 C   0  0
   12.5718   -5.1899    0.0000 C   0  0
   13.2858   -4.7766    0.0000 C   0  0
   14.0040   -5.1857    0.0000 C   0  0
    8.2796   -5.2025    0.0000 C   0  0
    8.9936   -6.4425    0.0000 C   0  0
    8.2754   -6.0292    0.0000 C   0  0
    7.5587   -6.4411    0.0000 F   0  0
  2  1  1  0
  3 10  1  0
  4  1  2  0
  5  3  2  0
  6  3  1  0
  7  2  1  0
  8  6  1  0
  9  1  1  0
 10 13  1  0
 11  7  2  0
 12  7  1  0
 13 16  1  0
 14  9  1  0
 15 14  1  0
 16 15  1  0
 17 11  1  0
 18 12  2  0
 19 18  1  0
 19 17  2  0
 19 20  1  0
M  ISO  1  20  19
M  END

><pIC50 value against TTDS00095>
8.04575749056067

><pIC50 value against TTDR01156>
7.89619627904404

$$$$

          05270816392D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    7.0006   -1.5799    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7135   -1.9951    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4295   -1.5853    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7104   -2.8201    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1424   -2.0005    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8584   -1.5907    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8587   -0.7656    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5738   -0.3559    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2877   -0.7711    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2820   -1.6004    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5662   -2.0063    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0043   -0.3622    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0085    0.4627    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7167   -0.7784    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4332   -0.3695    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4348    0.4552    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1505    0.8640    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8638    0.4478    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8569   -0.3814    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1407   -0.7865    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1333   -1.6114    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1548    1.6869    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4406    2.1021    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4441    2.9263    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1610    3.3363    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8759    2.9161    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8689    2.0933    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2846   -1.9897    0.0000 C   0  0  0  0  0  0           0  0  0
 12 14  1  0     0  0
  2  4  2  0     0  0
 14 15  1  0     0  0
  7  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
  3  5  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
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 11  6  1  0     0  0
 22 23  2  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
  9 12  1  0     0  0
 24 25  2  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 17 22  1  0     0  0
  6  7  2  0     0  0
  1 28  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8

><pIC50 value against TTDR01156>
7.88605664769316

$$$$

  SciTegic10121214202D

 50 53  0  0  0  0            999 V2000
    8.9750   -0.2833    0.0000 C   0  0
    8.9750   -1.1083    0.0000 C   0  0
    9.6870   -1.5167    0.0000 C   0  0
   10.3990   -1.1083    0.0000 C   0  0  1  0  0  0
   10.3990   -0.2833    0.0000 N   0  0
    9.6870    0.1333    0.0000 C   0  0
   10.3917    0.5417    0.0000 C   0  0
   11.1024    0.9605    0.0000 C   0  0  1  0  0  0
    9.6735    0.9478    0.0000 O   0  0
   11.1129   -1.5219    0.0000 C   0  0
   11.1117   -2.3469    0.0000 O   0  0
   11.8280   -1.1104    0.0000 N   0  0
   12.5418   -1.5239    0.0000 C   0  0  2  0  0  0
   13.2569   -1.1125    0.0000 C   0  0
   13.9708   -1.5260    0.0000 O   0  0
   11.8206    0.5544    0.0000 N   0  0
   12.5313    0.9733    0.0000 C   0  0
   13.2494    0.5672    0.0000 C   0  0  1  0  0  0
   12.5239    1.7983    0.0000 O   0  0
   13.2568   -0.2578    0.0000 N   0  0
   13.9919    0.9261    0.0000 C   0  0
   14.6742    0.4624    0.0000 C   0  0
   14.7038   -0.3584    0.0000 C   0  0
   15.4961   -0.5885    0.0000 N   0  0
   15.4540    0.7457    0.0000 C   0  0
   15.9591    0.0938    0.0000 C   0  0
   16.7742    0.2060    0.0000 C   0  0
   17.0854    0.9695    0.0000 C   0  0
   16.5752    1.6215    0.0000 C   0  0
   15.7618    1.5060    0.0000 C   0  0
   12.5407   -2.3489    0.0000 C   0  0
   13.2545   -2.7625    0.0000 C   0  0
   13.9696   -2.3510    0.0000 C   0  0
   14.6835   -2.7646    0.0000 C   0  0
   15.3985   -2.3531    0.0000 C   0  0
   16.1124   -2.7666    0.0000 C   0  0
   16.8275   -2.3552    0.0000 C   0  0
   17.5413   -2.7687    0.0000 C   0  0
   16.1112   -3.5916    0.0000 O   0  0
   11.0951    1.7855    0.0000 C   0  0  1  0  0  0
   15.7758   -1.3646    0.0000 O   0  0
   16.5878   -1.5104    0.0000 C   0  0
   11.8058    2.2044    0.0000 C   0  0
   10.3769    2.1916    0.0000 C   0  0
   10.3696    3.0166    0.0000 C   0  0
   10.3917   -1.9333    0.0000 H   0  0
   11.1559    0.1320    0.0000 H   0  0
   12.0567   -2.4231    0.0000 H   0  0
   12.5933    0.1089    0.0000 H   0  0
   12.1265    1.4287    0.0000 H   0  0
 22 23  2  0
 10 11  2  0
  4  5  1  0
 23 24  1  0
 24 26  1  0
 25 22  1  0
 10 12  1  0
  5  6  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  5  7  1  0
 29 30  2  0
 30 25  1  0
 14 15  2  0
 13 31  1  6
 14 20  1  0
 31 32  1  0
  1  2  1  0
 32 33  1  0
  8 16  1  0
 33 34  1  0
  7  8  1  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
  1  6  1  0
 36 37  1  0
 17 18  1  0
 37 38  1  0
  7  9  2  0
 36 39  2  0
 17 19  2  0
  8 40  1  1
  2  3  1  0
 24 41  1  0
 18 20  1  0
 41 42  1  0
  4 10  1  0
 40 43  1  6
 18 21  1  1
 40 44  1  0
  4  3  1  0
 44 45  1  0
 21 22  1  0
  4 46  1  6
  8 47  1  1
 13 48  1  1
 18 49  1  1
 40 50  1  1
M  END

><pIC50 value against TTDS00095>
10.397940008672

><pIC50 value against TTDR01156>
9.92081875395237

$$$$

          11280715202D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9958   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8 15  1  0     0  0
  9 10  2  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15 17  1  0     0  0
 16 11  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
  9  3  1  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.1249387366083

><pIC50 value against TTDR01156>
7.1249387366083

$$$$

          11280715252D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    1.4500   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.9958    0.0000 S   0  0  0  0  0  0           0  0  0
    0.5792    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5125   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3042    0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9375   -1.3500    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  2  0     0  0
  6  2  1  0     0  0
  7  6  2  0     0  0
  8 17  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16  3  1  0     0  0
 17 21  1  0     0  0
 18  9  2  0     0  0
 19 12  2  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
  5  4  1  0     0  0
  9 12  1  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.36653154442041

><pIC50 value against TTDR01156>
8.36653154442041

$$$$

          11280715252D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    1.4500   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -1.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8792    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.9958    0.0000 S   0  0  0  0  0  0           0  0  0
    0.5792    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7958   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -2.4792    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6458   -1.0542    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.9458   -2.1875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5917    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3042    0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  2  0     0  0
  7 12  2  0     0  0
  8  2  1  0     0  0
  9 21  1  0     0  0
 10  9  2  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  3  1  0     0  0
 16  3  1  0     0  0
 17  3  1  0     0  0
 18  9  1  0     0  0
 19 18  1  0     0  0
 20  4  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 25  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
  6  5  1  0     0  0
  7 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.3767507096021

><pIC50 value against TTDR01156>
7.3767507096021

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    2.5655   -1.0984    0.0000 N   0  0
    5.4129   -1.0818    0.0000 C   0  0
    6.5693   -1.7532    0.0000 N   0  0
    1.8568   -3.9665    0.0000 C   0  0
    3.9954   -2.7023    0.0000 N   0  0
    3.2618   -0.6963    0.0000 C   0  0
    2.5655   -3.4939    0.0000 N   0  0
    1.1357   -2.7272    0.0000 N   0  0
    5.7487   -1.8320    0.0000 C   0  0
    1.1233   -1.1233    0.0000 C   0  0
    3.9954   -3.5603    0.0000 C   0  0
    1.8402   -0.7005    0.0000 C   0  0  2  0  0  0
    3.9831   -1.0984    0.0000 C   0  0  2  0  0  0
    6.7309   -0.9367    0.0000 C   0  0
    6.0222   -0.5264    0.0000 C   0  0
    1.1357   -3.5603    0.0000 C   0  0  2  0  0  0
    1.1357   -1.9190    0.0000 C   0  0
    4.6918   -0.6756    0.0000 C   0  0
    3.2743   -3.9665    0.0000 C   0  0  2  0  0  0
    1.8444   -4.7871    0.0000 O   0  0
    0.4021   -0.7129    0.0000 O   0  0
    3.2494    0.1368    0.0000 O   0  0
    4.7042   -3.9665    0.0000 O   0  0
    6.8179   -5.1849    0.0000 C   0  0
    6.8137   -5.9848    0.0000 O   0  0
    7.1164   -2.3624    0.0000 O   0  0
    1.8278    0.1244    0.0000 C   0  0  2  0  0  0
    6.1216   -4.7871    0.0000 C   0  0
    0.4228   -2.3044    0.0000 C   0  0
    6.1216   -3.9831    0.0000 O   0  0
    7.4521   -0.5264    0.0000 C   0  0
    6.0222    0.3067    0.0000 C   0  0
    0.4228   -3.9458    0.0000 C   0  0
    3.2743   -4.7871    0.0000 C   0  0
    7.5143   -4.7788    0.0000 C   0  0
    1.1066    0.5304    0.0000 C   0  0
    5.4129   -5.2015    0.0000 C   0  0
    2.5407    0.5429    0.0000 C   0  0
    7.1164   -3.1872    0.0000 C   0  0
    3.9831   -5.2015    0.0000 C   0  0
    4.7042   -4.7871    0.0000 C   0  0
   -0.2860   -2.7272    0.0000 C   0  0
    8.2188   -5.1849    0.0000 C   0  0
    6.7309    0.7087    0.0000 C   0  0
    7.4521    0.3067    0.0000 C   0  0
    1.0984    1.3511    0.0000 C   0  0
   -0.2860   -3.5603    0.0000 C   0  0
    2.5157   -0.2270    0.0000 H   0  0
    4.0275   -0.2746    0.0000 H   0  0
    1.1285   -4.3853    0.0000 H   0  0
    3.9640   -4.4192    0.0000 H   0  0
    1.8203    0.9494    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 28  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28 37  1  0
 29  8  1  0
 30 28  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 24  1  0
 36 27  1  0
 37 41  1  0
 27 38  1  6
 39 26  1  0
 40 34  1  0
 41 40  1  0
 42 29  1  0
 43 35  1  0
 44 32  1  0
 45 44  2  0
 46 36  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 45 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
7.4089353929735

><pIC50 value against TTDR01156>
7.4089353929735

$$$$

          11280715212D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    8.6375    1.4208    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9250    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3542    1.8333    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2167    2.1458    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0542    0.6958    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4 10  1  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11 18  1  0     0  0
 12 13  2  0     0  0
 13 17  1  0     0  0
 14  2  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 10  2  0     0  0
 18 20  1  0     0  0
 19 14  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 23  1  0     0  0
 12  3  1  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDR01156>
5.55284196865778

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -2.8875   -3.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1583   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4708   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667    1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -1.4500    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3250   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5375   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9083   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5375   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3083   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3708   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7500   -1.9375    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  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9 15  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12  9  1  0     0  0
 13  9  2  0     0  0
 14 18  2  0     0  0
 15 16  1  0     0  0
 16 20  1  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21  3  1  0     0  0
 22  4  1  0     0  0
 23  7  1  0     0  0
 24 15  1  0     0  0
 25 26  1  0     0  0
 26 23  2  0     0  0
  3  4  1  0     0  0
 22 25  2  0     0  0
 17 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.63827216398241

><pIC50 value against TTDR01156>
7.63827216398241

$$$$

          11280715202D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.5708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -0.7792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.5708    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2750   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.1333   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4125   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  2  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8  7  1  0     0  0
  9  6  2  0     0  0
 10  1  1  0     0  0
 11 15  1  0     0  0
 12  4  1  0     0  0
 13  4  1  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 19  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
  3  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.21467016498923

><pIC50 value against TTDR01156>
6.21467016498923

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -3.3958   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6625   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7875   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6000   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    2.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9625    1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3875   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2083   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8083   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8708    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2500   -0.5250    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  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 14  2  0     0  0
 12 23  1  0     0  0
 13 21  1  0     0  0
 14 18  1  0     0  0
 15 17  2  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 25 22  2  0     0  0
  3  4  1  0     0  0
 20 24  2  0     0  0
 15 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01156>
7.20065945054642

$$$$

          11280715152D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
   -1.8708   -1.2917    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5833   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -1.2917    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0875   -0.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.1583   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4458   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5875   -2.5292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6750    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7667   -2.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2750   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1000   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4708    0.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8417   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3208   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0500    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6708    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
  6 10  1  6     0  0
  5 11  1  1     0  0
 12 22  1  0     0  0
 13  7  2  0     0  0
 14 12  2  0     0  0
 15  7  1  0     0  0
 16 12  1  0     0  0
  4 17  1  0     0  0
  4 18  1  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21 11  1  0     0  0
 22 26  1  0     0  0
 23 15  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 32  1  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
 29 18  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 27  1  0     0  0
 33 25  2  0     0  0
 34 24  1  0     0  0
 35 33  1  0     0  0
  5  4  1  0     0  0
 29 28  1  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.18045606445813

><pIC50 value against TTDR01156>
7.18045606445813

$$$$

          05270816392D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -2.4532  -22.2826    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7372  -21.8728    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4563  -23.1076    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0242  -22.2880    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3082  -21.8782    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3080  -21.0531    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4072  -20.6434    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1211  -21.0586    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1153  -21.8879    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3995  -22.2938    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8376  -20.6497    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8418  -19.8248    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5500  -21.0659    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2666  -20.6570    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2681  -19.8323    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9838  -19.4235    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6972  -19.8397    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6903  -20.6689    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9740  -21.0740    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9666  -21.8989    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9858  -18.5962    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6554  -18.1144    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4041  -17.3286    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5791  -17.3248    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3206  -18.1082    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.1661  -21.8674    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8821  -22.2772    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5950  -21.8620    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  2  4  1  0     0  0
 14 15  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
 19 20  1  0     0  0
 21 22  2  0     0  0
 10  5  1  0     0  0
  1  3  2  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
 11 12  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 16 21  1  0     0  0
  1  2  1  0     0  0
  1 26  1  0     0  0
 11 13  1  0     0  0
 26 27  1  0     0  0
  6  7  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.15490195998574

><pIC50 value against TTDR01156>
7.14874165128093

$$$$

          11280715252D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -0.0208   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3500   -1.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8375   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2792    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2500   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9708   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2333    1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3875   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417    0.2708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.5292   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250    0.0375    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 19  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12 15  2  0     0  0
 13 11  1  0     0  0
 14 12  1  0     0  0
 15 18  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19 21  1  0     0  0
 20  4  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
  6  8  2  0     0  0
 16 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.19382002601611

><pIC50 value against TTDR01156>
5.19382002601611

$$$$

          11280715302D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    0.4667   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -1.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4750   -0.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -1.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9000   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3875   -2.1542    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  9  2  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  2  1  0     0  0
  8 13  2  0     0  0
  9 14  1  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
 17 10  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 19  1  0     0  0
  8  4  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.09691001300806

><pIC50 value against TTDR01156>
5.09691001300806

$$$$

          11280715302D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -3.7625   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0333   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9708   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750    1.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3042   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0167   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4083   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1750   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6208   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  7  2  0     0  0
  5  6  1  0     0  0
  6  8  2  0     0  0
  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 14  2  0     0  0
 12 23  1  0     0  0
 13 21  1  0     0  0
 14 18  1  0     0  0
 15 17  2  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 13  2  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21 12  1  0     0  0
 22  7  1  0     0  0
 23 19  1  0     0  0
 24 25  1  0     0  0
 25 22  2  0     0  0
  3  4  1  0     0  0
 20 24  2  0     0  0
 15 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.79588001734407

><pIC50 value against TTDR01156>
7.79588001734407

$$$$

          11280715322D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    1.0500    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4625   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2583   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875    1.9458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167    0.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9292    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208   -1.5042    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  3  1  0     0  0
  6  2  2  0     0  0
  7  9  1  0     0  0
  8  6  1  0     0  0
  9  8  2  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 13  1  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 17  1  0     0  0
  6  5  1  0     0  0
 19 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDR01156>
5.30102999566398

$$$$

  SciTegic12011113542D

 22 24  0  0  0  0            999 V2000
   14.3111   -2.9125    0.0000 C   0  0
   14.3099   -3.7398    0.0000 C   0  0
   15.0247   -4.1527    0.0000 C   0  0
   15.7412   -3.7394    0.0000 C   0  0
   15.7383   -2.9088    0.0000 C   0  0
   15.0229   -2.4997    0.0000 C   0  0
   13.5951   -4.1518    0.0000 Cl  0  0
   16.4563   -4.1507    0.0000 Cl  0  0
   16.4512   -2.4936    0.0000 C   0  0
   16.4481   -1.6686    0.0000 C   0  0  2  0  0  0
   15.7321   -1.2588    0.0000 C   0  0
   15.7290   -0.4338    0.0000 N   0  0
   15.0192   -1.6740    0.0000 O   0  0
   16.3934    0.0477    0.0000 C   0  0
   15.0586    0.0427    0.0000 C   0  0
   15.3104    0.8283    0.0000 C   0  0
   16.1317    0.8308    0.0000 C   0  0
   16.5384    1.5422    0.0000 C   0  0
   16.1249    2.2515    0.0000 C   0  0
   15.3005    2.2450    0.0000 C   0  0
   14.8976    1.5331    0.0000 C   0  0
   17.1610   -1.2535    0.0000 N   0  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 11 13  2  0
 12 14  1  0
  1  2  2  0
  2  7  1  0
 14 17  1  0
 16 15  1  0
 15 12  1  0
  3  4  2  0
  4  8  1  0
 16 17  2  0
 17 18  1  0
  5  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 16  1  0
  2  3  1  0
 10 22  1  6
M  END

><pIC50 value against TTDS00095>
5.76955107862173

><pIC50 value against TTDR01156>
5.4089353929735

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    6.4542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9 11  2  0     0  0
 10 13  1  0     0  0
 11 10  1  0     0  0
 12 10  2  0     0  0
 13 18  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  6  1  0     0  0
 18 20  1  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 15  2  0     0  0
 25 23  2  0     0  0
  3  9  1  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
9.95860731484177

><pIC50 value against TTDR01156>
9.95860731484177

$$$$

          03140815512D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
   12.7699   -3.6791    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4892   -3.2656    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4860   -2.4345    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7679   -2.0257    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1986   -2.0184    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9151   -2.4274    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1945   -1.1934    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9192   -3.2525    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2068   -3.6660    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2105   -4.4903    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9276   -4.9001    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6424   -4.4795    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6352   -3.6567    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3458   -3.2375    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0568   -3.2661    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0565   -2.4430    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3475   -2.0339    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6341   -2.4435    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6344   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3480   -3.6802    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5004   -4.9087    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7452   -4.5766    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1959   -5.1922    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6117   -5.9049    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4178   -5.7296    0.0000 S   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 15  1  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  5  6  1  0     0  0
 13 14  1  0     0  0
 15 16  2  0     0  0
  2  3  1  0     0  0
  5  7  2  0     0  0
  6  8  1  0     0  0
  3  4  2  0     0  0
  8  9  2  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 21 22  2  0     0  0
  4 16  1  0     0  0
  9 10  1  0     0  0
  1  2  2  0     0  0
 10 11  2  0     0  0
  3  5  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 10 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.22184874961636

><pIC50 value against TTDR01156>
6.69897000433602

$$$$

  SciTegic01161211242D

 32 34  0  0  0  0            999 V2000
   -0.8583   -0.8567    0.0000 C   0  0
   -0.8602   -1.6811    0.0000 C   0  0
   -0.1467   -2.0969    0.0000 C   0  0
    0.5731   -1.6808    0.0000 C   0  0
    0.5676   -0.8490    0.0000 C   0  0
   -0.1452   -0.4455    0.0000 C   0  0
   -1.5752   -0.4460    0.0000 O   0  0
   -1.5771   -2.0959    0.0000 O   0  0
    1.2846   -0.4383    0.0000 C   0  0
    1.9956   -0.8480    0.0000 C   0  0
    2.7091   -0.4368    0.0000 C   0  0
    2.7091    0.3893    0.0000 O   0  0
    4.1423   -0.4330    0.0000 C   0  0
    4.8564   -0.8477    0.0000 C   0  0
    5.5692   -0.4326    0.0000 C   0  0
    5.5693    0.3943    0.0000 C   0  0
    4.8466    0.8048    0.0000 C   0  0
    4.1373    0.3875    0.0000 C   0  0
    6.2862    0.8090    0.0000 C   0  0
    6.2862    1.6346    0.0000 O   0  0
   -2.2922   -1.6804    0.0000 C   0  0
   -3.0081   -2.0947    0.0000 C   0  0
   -3.7189   -1.6766    0.0000 C   0  0
   -4.4301   -2.0900    0.0000 C   0  0
   -4.4312   -2.9165    0.0000 C   0  0
   -3.7152   -3.3276    0.0000 C   0  0
   -3.0027   -2.9158    0.0000 C   0  0
   -2.2903   -0.8572    0.0000 C   0  0
   -5.1417   -1.6800    0.0000 Br  0  0
    3.4268   -0.8437    0.0000 N   0  0
    6.9975    0.3911    0.0000 N   0  0
    7.7124    0.8028    0.0000 O   0  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
  8 21  1  0
  1  2  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
  3  4  2  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 27 22  1  0
  1  7  1  0
  7 28  1  0
  2  8  1  0
 24 29  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 19 31  1  0
 11 30  1  0
 30 13  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00095>
6.04575749056067

><pIC50 value against TTDR01156>
6.04575749056067

$$$$

          11280715302D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   -1.8500   -3.6625    0.0000 N   0  3  0  0  0  0           0  0  0
    1.0125   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500   -2.8375    0.0000 O   0  5  0  0  0  0           0  0  0
   -2.5625   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -6.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9917   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4208   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -4.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7125   -5.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4167   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2875   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6 12  2  0     0  0
  7 17  1  0     0  0
  8  2  2  0     0  0
  9  7  2  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12 11  1  0     0  0
 13 10  2  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 13  6  1  0     0  0
M  CHG  2   1   1   4  -1
M  END

><pIC50 value against TTDS00095>
5.80799040734633

><pIC50 value against TTDR01156>
5.80799040734633

$$$$

  SciTegic01161211232D

 30 33  0  0  0  0            999 V2000
    3.9200   -1.8768    0.0000 C   0  0
    3.2055   -1.4643    0.0000 C   0  0
    2.4910   -1.8768    0.0000 C   0  0
    3.9200   -2.7018    0.0000 O   0  0
    4.6344   -1.4643    0.0000 N   0  0
   -0.9219   -1.0518    0.0000 C   0  0
   -0.4370   -1.7192    0.0000 N   0  0
    0.3476   -1.4643    0.0000 C   0  0
    0.3476   -0.6393    0.0000 C   0  0
   -0.4370   -0.3843    0.0000 N   0  0
    1.0621   -1.8768    0.0000 C   0  0
    1.7766   -1.4643    0.0000 C   0  0
    1.7766   -0.6393    0.0000 C   0  0
    1.0621   -0.2268    0.0000 C   0  0
   -0.6920    0.4003    0.0000 C   0  0
   -1.4989    0.5718    0.0000 C   0  0
   -1.7124    1.3687    0.0000 N   0  0
   -2.4827    1.6644    0.0000 C   0  0
   -2.4395    2.4882    0.0000 C   0  0
   -1.6426    2.7018    0.0000 C   0  0
   -1.1933    2.0099    0.0000 C   0  0
   -1.7469   -1.0518    0.0000 C   0  0
   -2.1594   -1.7662    0.0000 C   0  0
   -2.9844   -1.7662    0.0000 C   0  0
   -3.3969   -2.4807    0.0000 C   0  0
   -4.2219   -2.4807    0.0000 C   0  0
   -4.6344   -1.7662    0.0000 C   0  0
   -4.2219   -1.0518    0.0000 C   0  0
   -3.3969   -1.0518    0.0000 C   0  0
    4.6344   -0.6393    0.0000 O   0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  1  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  8 11  2  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 21  1  0
 16 17  1  0
 10 15  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
  6 22  1  0
  3 12  1  0
  5 30  1  0
M  END

><pIC50 value against TTDS00095>
7.95860731484177

><pIC50 value against TTDR01156>
7.44369749923271

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    3.6782    0.5978    0.0000 C   0  0
    0.1038    0.1245    0.0000 C   0  0
    0.1163   -0.6974    0.0000 N   0  0
    2.9559    0.1744    0.0000 C   0  0  2  0  0  0
    3.6658    1.4073    0.0000 C   0  0
    4.4006    0.1826    0.0000 C   0  0
    1.5361    0.1495    0.0000 N   0  0
    2.9683   -0.6601    0.0000 N   0  0
    2.2460    0.5729    0.0000 C   0  0
    5.1105    0.5978    0.0000 N   0  0
    0.8262   -1.9429    0.0000 C   0  0
    4.3881    1.8391    0.0000 C   0  0
    0.8137    0.5604    0.0000 C   0  0  1  0  0  0
    1.5485   -1.5236    0.0000 N   0  0
    2.9683   -1.4863    0.0000 C   0  0
    5.1105    1.4198    0.0000 C   0  0
    0.1163   -1.5236    0.0000 C   0  0  1  0  0  0
    2.2460   -1.8931    0.0000 C   0  0  2  0  0  0
   -0.6185    0.5438    0.0000 O   0  0
    2.9559    1.8266    0.0000 O   0  0
    2.2335    1.4073    0.0000 O   0  0
    0.8262   -2.7649    0.0000 O   0  0
    3.6782   -1.9055    0.0000 O   0  0
    5.8204    0.1868    0.0000 O   0  0
    0.8013    1.3907    0.0000 C   0  0  2  0  0  0
    5.8079   -3.9896    0.0000 O   0  0
   -0.6185   -0.2864    0.0000 C   0  0
    5.8204   -3.1634    0.0000 C   0  0
    4.3757    2.6652    0.0000 C   0  0
    5.8204    1.8391    0.0000 C   0  0
   -0.6185   -1.9429    0.0000 C   0  0
    2.2335   -2.7150    0.0000 C   0  0
    6.5427   -2.7649    0.0000 C   0  0
    5.1105   -2.7524    0.0000 C   0  0
    0.0789    1.7810    0.0000 C   0  0
    1.5112    1.8059    0.0000 C   0  0
    5.8204   -0.6394    0.0000 C   0  0
    2.9559   -3.1302    0.0000 C   0  0
   -1.3160   -0.6974    0.0000 C   0  0
    4.3881   -3.1509    0.0000 C   0  0
    5.0980    3.0762    0.0000 C   0  0
    3.6782   -2.7317    0.0000 C   0  0
    5.8079    2.6652    0.0000 C   0  0
    7.2526   -3.1800    0.0000 C   0  0
   -1.3160   -1.5236    0.0000 C   0  0
    0.0665    2.6154    0.0000 C   0  0
    3.7703    0.0425    0.0000 H   0  0
    1.4930    1.0286    0.0000 H   0  0
    0.1101   -2.3486    0.0000 H   0  0
    2.9176   -2.3722    0.0000 H   0  0
    0.7873    2.2156    0.0000 H   0  0
  2 13  1  0
  3  2  1  0
  4  1  1  6
  5  1  1  0
  6  1  2  0
  7  9  1  0
  8  4  1  0
  9  4  1  0
 10  6  1  0
 11 14  1  0
 12  5  1  0
 13  7  1  0
 14 18  1  0
 15  8  1  0
 16 10  1  0
 17  3  1  0
 18 15  1  0
 19  2  2  0
 20  5  2  0
 21  9  2  0
 22 11  2  0
 23 15  2  0
 24 10  1  0
 13 25  1  6
 26 28  2  0
 27  3  1  0
 28 34  1  0
 29 12  1  0
 30 16  1  0
 17 31  1  1
 18 32  1  6
 33 28  1  0
 34 40  1  0
 35 25  1  0
 25 36  1  6
 37 24  1  0
 38 32  1  0
 39 27  1  0
 40 42  1  0
 41 29  2  0
 42 38  1  0
 43 30  2  0
 44 33  1  0
 45 39  1  0
 46 35  1  0
 12 16  2  0
 41 43  1  0
 11 17  1  0
 45 31  1  0
  4 47  1  1
 13 48  1  1
 17 49  1  6
 18 50  1  1
 25 51  1  1
M  END

><pIC50 value against TTDS00095>
7.06550154875643

><pIC50 value against TTDR01156>
7.06550154875643

$$$$

  SciTegic10121214052D

 55 59  0  0  1  0            999 V2000
    0.6292    0.4708    0.0000 N   0  0
    3.4917    0.4875    0.0000 C   0  0
    4.6542   -0.1792    0.0000 N   0  0
   -0.0958   -2.4042    0.0000 C   0  0
    2.0667   -1.1417    0.0000 N   0  0
    1.3292    0.8750    0.0000 C   0  0
    0.6292   -1.9375    0.0000 N   0  0
   -0.8083   -1.1625    0.0000 N   0  0
    3.8292   -0.2667    0.0000 C   0  0
   -0.8125    0.4583    0.0000 C   0  0
    2.0667   -2.0042    0.0000 C   0  0
   -0.1083    0.8750    0.0000 C   0  0  2  0  0  0
    2.0417    0.4708    0.0000 C   0  0  2  0  0  0
    4.8250    0.6458    0.0000 C   0  0
    4.1125    1.0458    0.0000 C   0  0
   -0.8083   -2.0042    0.0000 C   0  0  2  0  0  0
   -0.8125   -0.3542    0.0000 C   0  0
    2.7667    0.8958    0.0000 C   0  0
    1.3500   -2.4042    0.0000 C   0  0  2  0  0  0
   -0.0958   -3.2292    0.0000 O   0  0
   -1.5375    0.8583    0.0000 O   0  0
    1.3250    1.7208    0.0000 O   0  0
    2.7792   -2.4042    0.0000 O   0  0
    4.9250   -3.6542    0.0000 C   0  0
    4.9167   -4.4625    0.0000 O   0  0
    5.2125   -0.7917    0.0000 O   0  0
    5.6292   -3.2500    0.0000 C   0  0
   -0.1083    1.7000    0.0000 C   0  0  2  0  0  0
   -1.5208   -0.7417    0.0000 C   0  0
    5.5500    1.0458    0.0000 C   0  0
    4.1125    1.8708    0.0000 C   0  0
   -1.5208   -2.4042    0.0000 C   0  0
    1.3417   -3.2292    0.0000 C   0  0
    4.2125   -3.2292    0.0000 C   0  0
    6.3167   -3.6542    0.0000 C   0  0
    5.6292   -2.4417    0.0000 C   0  0
   -0.8333    2.1083    0.0000 C   0  0
    0.6000    2.1208    0.0000 C   0  0
    5.2042   -1.6292    0.0000 C   0  0
    2.0667   -3.6542    0.0000 C   0  0
    3.4917   -3.6542    0.0000 C   0  0
   -2.2333   -1.1625    0.0000 C   0  0
    2.7792   -3.2292    0.0000 C   0  0
    5.5500    1.8958    0.0000 C   0  0
    4.8250    2.2958    0.0000 C   0  0
   -0.8375    2.9333    0.0000 C   0  0
   -2.2333   -2.0042    0.0000 C   0  0
    6.3250   -2.0375    0.0000 C   0  0
    7.0167   -3.2667    0.0000 C   0  0
    7.0250   -2.4542    0.0000 C   0  0
    0.4573    1.5419    0.0000 H   0  0
    2.0993    1.3132    0.0000 H   0  0
   -0.8678   -2.8604    0.0000 H   0  0
    1.9311   -3.1040    0.0000 H   0  0
   -0.2318    2.5730    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25 24  2  0
 26  3  1  0
 27 24  1  0
 12 28  1  6
 29  8  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 41  1  0
 35 27  2  0
 36 27  1  0
 37 28  1  0
 28 38  1  6
 39 26  1  0
 40 33  1  0
 41 43  1  0
 42 29  1  0
 43 40  1  0
 44 45  2  0
 45 31  1  0
 46 37  1  0
 47 42  1  0
 48 36  2  0
 49 35  1  0
 50 48  1  0
 14  3  1  0
  4  7  1  0
 32 47  1  0
 44 30  1  0
 50 49  2  0
 12 51  1  1
 13 52  1  1
 16 53  1  6
 19 54  1  1
 28 55  1  1
M  END

><pIC50 value against TTDS00095>
6.15490195998574

><pIC50 value against TTDR01156>
6.15490195998574

$$$$

          11280715302D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -4.1208   -2.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5125   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3833   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -0.8417    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.3208   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6958   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500    1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6583   -0.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667    0.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3125   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3125   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    0.4208    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7708   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5333   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5958   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9750   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5250    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    1.6125    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 12  1  0     0  0
  5  8  2  0     0  0
  6  7  1  0     0  0
  7  9  2  0     0  0
  8  1  1  0     0  0
  9 16  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12 11  1  0     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16 19  1  0     0  0
 17 10  1  0     0  0
 18 20  1  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 17  1  0     0  0
 22 15  1  0     0  0
 23  5  1  0     0  0
 24  8  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 29  1  0     0  0
  2  5  1  0     0  0
 23 27  2  0     0  0
 30 31  1  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.69897000433602

><pIC50 value against TTDR01156>
7.69897000433602

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -3.0125   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2583   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1708   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4250    1.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5667    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    0.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1375    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375    1.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8500    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3958   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8208   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11 15  2  0     0  0
 12  2  1  0     0  0
 13 22  1  0     0  0
 14 23  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 20  2  0     0  0
 25 24  1  0     0  0
  5  3  1  0     0  0
 21 25  2  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.33724216831843

><pIC50 value against TTDR01156>
7.33724216831843

$$$$

          11280715202D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    2.4375   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    1.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0250   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0375    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4458    2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0250   -5.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2708    2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    2.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9208    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  5  1  0     0  0
  9  2  2  0     0  0
 10  8  1  0     0  0
 11  4  2  0     0  0
 12  1  1  0     0  0
 13 10  1  0     0  0
 14 17  2  0     0  0
 15 22  1  0     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18 14  1  0     0  0
 19 12  1  0     0  0
 20 13  2  0     0  0
 21 13  1  0     0  0
 22 25  1  0     0  0
 23 16  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28 26  1  0     0  0
 18  8  2  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.98254927048946

><pIC50 value against TTDR01156>
5.98254927048946

$$$$

          11280715322D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    0.1417    0.8333    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0625    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7833   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1500    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9750    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  2  2  0     0  0
  8 15  1  0     0  0
  9  8  2  0     0  0
 10  1  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14 11  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19 13  2  0     0  0
 20 12  2  0     0  0
  4  5  2  0     0  0
 20 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.28819277095881

><pIC50 value against TTDR01156>
6.28819277095881

$$$$

  SciTegic01161211233D

 23 23  0  0  0  0            999 V2000
   14.3867  -17.1870    0.0000 C   0  0
    8.6681  -17.2070    0.0000 C   0  0
    9.3846  -16.7936    0.0000 C   0  0
   10.1006  -17.2034    0.0000 C   0  0
   10.8135  -16.7883    0.0000 N   0  0
   10.1037  -18.0284    0.0000 O   0  0
   11.5295  -17.1981    0.0000 C   0  0
   12.2424  -16.7829    0.0000 C   0  0
   12.9584  -17.1927    0.0000 C   0  0
   13.6714  -16.7775    0.0000 C   0  0
    7.9533  -16.7941    0.0000 C   0  0
   14.3897  -18.0120    0.0000 C   0  0
   15.1057  -18.4218    0.0000 N   0  0
   13.6768  -18.4271    0.0000 O   0  0
   15.1087  -19.2468    0.0000 O   0  0
    7.2388  -17.2065    0.0000 C   0  0
    6.5244  -16.7938    0.0000 C   0  0
    6.5267  -15.9700    0.0000 C   0  0
    5.8131  -15.5574    0.0000 C   0  0
    5.0976  -15.9698    0.0000 C   0  0
    5.1001  -16.7991    0.0000 C   0  0
    5.8142  -17.2079    0.0000 C   0  0
    8.6679  -18.0320    0.0000 C   0  0
  1 12  1  0
  5  7  1  0
 12 13  1  0
 12 14  2  0
  7  8  1  0
 13 15  1  0
  4  5  1  0
 11 16  2  0
  8  9  1  0
 16 17  1  0
  2  3  2  0
 17 18  2  0
  9 10  1  0
 18 19  1  0
 10  1  1  0
 19 20  2  0
  4  3  1  0
 20 21  1  0
  4  6  2  0
 21 22  2  0
 22 17  1  0
 11  2  1  0
  2 23  1  0
M  END

><pIC50 value against TTDS00095>
8.45593195564972

><pIC50 value against TTDR01156>
8.50863830616573

$$$$

  CDK    9/16/09,9:49

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.5628  -10.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501  -11.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357  -11.1934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354  -10.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501  -10.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403  -10.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307  -10.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4938  -10.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097  -10.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910  -11.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322  -11.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -9.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2654  -10.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657   -9.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6913  -10.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958   -9.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214  -10.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258   -9.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -9.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514  -10.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2559   -9.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9815  -10.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2347   -8.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027  -11.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349  -10.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461  -10.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9713  -10.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360   -9.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856  -10.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029  -11.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6720  -11.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0987  -10.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  1  0  0  0  0 
  4 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
  6  7  2  0  0  0  0 
 27 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.56703070912559

><pIC50 value against TTDR01156>
6.59859945921846

$$$$

  SciTegic01161211223D

 23 24  0  0  0  0            999 V2000
    5.2407   -3.9690    0.0000 C   0  0
    4.9776   -4.7532    0.0000 C   0  0
    5.6395   -5.2459    0.0000 N   0  0
    6.3134   -4.7665    0.0000 C   0  0
    6.0635   -3.9807    0.0000 C   0  0
    4.8365   -3.2496    0.0000 C   0  0
    4.0115   -3.2389    0.0000 C   0  0
    3.6084   -2.5191    0.0000 C   0  0
    4.0291   -1.8102    0.0000 O   0  0
    2.7824   -2.5085    0.0000 C   0  0
    7.0473   -5.1420    0.0000 C   0  0
    7.7400   -4.6939    0.0000 C   0  0
    8.4744   -5.0696    0.0000 C   0  0
    8.5195   -5.8941    0.0000 O   0  0
    9.1704   -4.6220    0.0000 N   0  0
    9.9038   -4.9998    0.0000 O   0  0
    5.6307   -6.0708    0.0000 C   0  0
    2.3817   -1.7887    0.0000 C   0  0
    1.5565   -1.7778    0.0000 C   0  0
    1.1335   -2.4882    0.0000 C   0  0
    1.5417   -3.2113    0.0000 C   0  0
    2.3655   -3.2187    0.0000 C   0  0
    0.3086   -2.4787    0.0000 C   0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 20 23  1  0
M  END

><pIC50 value against TTDS00095>
5.31875876262441

><pIC50 value against TTDR01156>
5.31875876262441

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.1042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2500   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9625   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2625   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8 18  1  0     0  0
  9  5  2  0     0  0
 10  8  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  8  1  0     0  0
 14  7  2  0     0  0
 15 11  2  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
  6  4  2  0     0  0
 14 15  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.00436480540245

><pIC50 value against TTDR01156>
8.00436480540245

$$$$

  SciTegic10121214052D

 49 52  0  0  1  0            999 V2000
    0.1031    0.1318    0.0000 C   0  0
    0.1154   -0.6842    0.0000 N   0  0
    3.6640    0.5894    0.0000 C   0  0
    1.5250    0.1689    0.0000 N   0  0
    2.9592   -0.6471    0.0000 N   0  0
    2.9469    0.1813    0.0000 C   0  0  1  0  0  0
    2.2422    0.5770    0.0000 C   0  0
    0.8326   -1.9206    0.0000 C   0  0
    0.8079    0.5523    0.0000 C   0  0  1  0  0  0
    1.5374   -1.5127    0.0000 N   0  0
    3.6393    1.4178    0.0000 C   0  0
    2.9592   -1.4632    0.0000 C   0  0
    0.1154   -1.5127    0.0000 C   0  0  1  0  0  0
    4.3565    1.8258    0.0000 C   0  0
    4.3812    0.1813    0.0000 C   0  0
    5.0736    0.6141    0.0000 N   0  0
    2.2422   -1.8712    0.0000 C   0  0  2  0  0  0
   -0.6141    0.5399    0.0000 O   0  0
    5.0736    1.4302    0.0000 C   0  0
    2.2175    1.3931    0.0000 O   0  0
    0.8326   -2.7367    0.0000 O   0  0
    3.6640   -1.8835    0.0000 O   0  0
    2.9345    1.8134    0.0000 Cl  0  0
    0.7955    1.3807    0.0000 C   0  0  2  0  0  0
    5.7784   -3.9607    0.0000 O   0  0
   -0.6017   -0.2761    0.0000 C   0  0
    5.7784   -3.1448    0.0000 C   0  0
    4.3441    2.6419    0.0000 C   0  0
   -0.6017   -1.9206    0.0000 C   0  0
    2.2175   -2.6872    0.0000 C   0  0
    5.7784    1.8258    0.0000 C   0  0
    6.4955   -2.7243    0.0000 C   0  0
    5.0736   -2.7243    0.0000 C   0  0
    0.0783    1.7763    0.0000 C   0  0
    1.5003    1.8011    0.0000 C   0  0
    2.9345   -3.1077    0.0000 C   0  0
   -1.3064   -0.6842    0.0000 C   0  0
    4.3565   -3.1201    0.0000 C   0  0
    3.6517   -2.7120    0.0000 C   0  0
    5.0613    3.0622    0.0000 C   0  0
    7.2003   -3.1571    0.0000 C   0  0
   -1.3064   -1.5127    0.0000 C   0  0
    0.0783    2.6048    0.0000 C   0  0
    5.7784    2.6542    0.0000 C   0  0
    3.7613    0.0494    0.0000 H   0  0
    0.1190    1.0063    0.0000 H   0  0
    0.1154   -2.3377    0.0000 H   0  0
    2.7809   -2.4960    0.0000 H   0  0
    0.7816    2.2055    0.0000 H   0  0
  2  1  1  0
  6  3  1  1
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  4  1  0
  8 13  1  0
  9  1  1  0
 10  8  1  0
 11  3  2  0
 12  5  1  0
 13  2  1  0
 14 11  1  0
 15  3  1  0
 16 15  2  0
 17 10  1  0
 18  1  2  0
 19 16  1  0
 20  7  2  0
 21  8  2  0
 22 12  2  0
 23 11  1  0
  9 24  1  6
 25 27  2  0
 26  2  1  0
 27 33  1  0
 28 14  1  0
 13 29  1  1
 17 30  1  6
 31 19  1  0
 32 27  1  0
 33 38  1  0
 34 24  1  0
 24 35  1  6
 36 30  1  0
 37 26  1  0
 38 39  1  0
 39 36  1  0
 40 28  2  0
 41 32  1  0
 42 37  1  0
 43 34  1  0
 44 31  2  0
 42 29  1  0
 12 17  1  0
 14 19  2  0
 40 44  1  0
  6 45  1  6
  9 46  1  1
 13 47  1  6
 17 48  1  1
 24 49  1  1
M  END

><pIC50 value against TTDS00095>
7.17392519729917

><pIC50 value against TTDR01156>
7.17392519729917

$$$$

          11280715472D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
   -1.5833   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2750   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2792   -1.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0083   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.7542    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.8708   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5625   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4375   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7250   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4375   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10 11  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 12  1  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 15  2  0     0  0
 18 17  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.50863830616573

><pIC50 value against TTDR01156>
5.50863830616573

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    5.3292   -3.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2292   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6125   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1917   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -5.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9167   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 19  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  1  1  0     0  0
 16  7  2  0     0  0
 17 12  2  0     0  0
 18 13  1  0     0  0
 19 24  1  0     0  0
 20  8  2  0     0  0
 21 13  2  0     0  0
 22 17  1  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 20  1  0     0  0
 27 26  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
 21 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01156>
5.52287874528034

$$$$

          11280715212D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    2.8542    2.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1417    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -4.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8667   -4.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4250    2.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5750    2.7500    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4375    3.0583    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2667    1.6125    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8667   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -2.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -6.7542    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 14  1  0     0  0
  5  3  2  0     0  0
  6  4  1  0     0  0
  7  4  2  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  5  1  0     0  0
 13 15  1  0     0  0
 14 13  1  0     0  0
 15 20  1  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 18  2  0     0  0
 21 16  2  0     0  0
 22 16  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 19 15  2  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDR01156>
5.65757731917779

$$$$

  SciTegic01161211223D

 22 23  0  0  0  0            999 V2000
    5.8615   -2.5274    0.0000 C   0  0
    5.5984   -3.3116    0.0000 C   0  0
    6.2603   -3.8042    0.0000 N   0  0
    6.9342   -3.3248    0.0000 C   0  0
    6.6843   -2.5390    0.0000 C   0  0
    5.4573   -1.8080    0.0000 C   0  0
    4.6324   -1.7972    0.0000 C   0  0
    4.2292   -1.0774    0.0000 C   0  0
    4.6499   -0.3685    0.0000 O   0  0
    3.4033   -1.0668    0.0000 C   0  0
    7.6682   -3.7004    0.0000 C   0  0
    8.3608   -3.2522    0.0000 C   0  0
    9.0953   -3.6280    0.0000 C   0  0
    9.1404   -4.4524    0.0000 O   0  0
    9.7912   -3.1803    0.0000 N   0  0
   10.5247   -3.5581    0.0000 O   0  0
    6.2516   -4.6292    0.0000 C   0  0
    3.0025   -0.3471    0.0000 C   0  0
    2.1774   -0.3361    0.0000 C   0  0
    1.7544   -1.0466    0.0000 C   0  0
    2.1625   -1.7696    0.0000 C   0  0
    2.9864   -1.7770    0.0000 C   0  0
  4 11  1  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
M  END

><pIC50 value against TTDS00095>
6.58502665202918

><pIC50 value against TTDR01156>
6.58502665202918

$$$$

          11280715342D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.3250    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0375    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875    0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250    2.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7458   -0.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917   -1.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2417    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7500    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4625    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6 11  1  0     0  0
  7  1  2  0     0  0
  8 13  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 15  2  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20  2  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
  8 21  1  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.43066120995708

><pIC50 value against TTDR01156>
6.43066120995708

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    5.8125   -0.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6417   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -1.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9625    0.6625    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5750    0.3250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2667    0.5958    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.8000    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3500    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000    1.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458    3.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0333    3.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 13  2  0     0  0
 10 12  1  0     0  0
 11 14  1  0     0  0
 12 11  2  0     0  0
 13 11  1  0     0  0
 14 18  1  0     0  0
 15  2  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 17  2  0     0  0
 25 24  1  0     0  0
  3 10  2  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.53760200210104

><pIC50 value against TTDR01156>
8.53760200210104

$$$$

  CDK    9/16/09,9:45

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.5178   -3.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -4.5274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548   -4.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9427   -3.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862   -3.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6313   -3.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6568   -3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3769   -3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0907   -3.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0851   -2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653   -1.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6499   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2332   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5159   -2.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9466   -3.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6620   -3.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3755   -3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907   -3.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8043   -3.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5196   -3.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2331   -3.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5214   -4.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9484   -3.5056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0135   -2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286   -2.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579   -1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739   -1.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607   -1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368   -2.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6207   -2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754   -1.3732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8043   -3.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  1  0  0  0  0 
  4  5  1  0  0  0  0 
 15 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
 16 17  1  0  0  0  0 
  6  2  2  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  2  0  0  0  0 
 18 19  1  0  0  0  0 
  8  9  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 11  1  0  0  0  0 
 20 22  2  0  0  0  0 
 11 12  2  0  0  0  0 
 21 23  1  0  0  0  0 
 12  7  1  0  0  0  0 
  5 24  1  0  0  0  0 
  4  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1 13  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  1 14  2  0  0  0  0 
 28 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
  9 32  1  0  0  0  0 
 32  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.58670023591875

><pIC50 value against TTDR01156>
6.90657831483776

$$$$

  SciTegic01161211223D

 26 28  0  0  0  0            999 V2000
    7.3990   -2.6274    0.0000 C   0  0
    7.1359   -3.4116    0.0000 C   0  0
    7.7978   -3.9042    0.0000 N   0  0
    8.4717   -3.4248    0.0000 C   0  0
    8.2218   -2.6390    0.0000 C   0  0
    6.9948   -1.9080    0.0000 C   0  0
    6.1699   -1.8972    0.0000 C   0  0
    5.7667   -1.1774    0.0000 C   0  0
    6.1874   -0.4685    0.0000 O   0  0
    4.9408   -1.1668    0.0000 C   0  0
    9.2057   -3.8004    0.0000 C   0  0
    9.8983   -3.3522    0.0000 C   0  0
   10.6328   -3.7280    0.0000 C   0  0
   10.6779   -4.5524    0.0000 O   0  0
   11.3287   -3.2803    0.0000 N   0  0
   12.0622   -3.6581    0.0000 O   0  0
    7.7891   -4.7292    0.0000 C   0  0
    3.2919   -1.1466    0.0000 C   0  0
    3.7000   -1.8696    0.0000 C   0  0
    4.5239   -1.8770    0.0000 C   0  0
    3.7149   -0.4361    0.0000 C   0  0
    4.5370   -0.4480    0.0000 C   0  0
    4.9565    0.2570    0.0000 C   0  0
    4.5551    0.9742    0.0000 C   0  0
    3.7298    0.9821    0.0000 C   0  0
    3.3140    0.2766    0.0000 C   0  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
 10 22  2  0
  3  4  1  0
 21 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 10  1  0
  8 10  1  0
  5  1  1  0
 21 22  1  0
  4 11  1  0
 22 23  1  0
  1  2  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
  1  6  1  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDS00095>
6.48148606012211

><pIC50 value against TTDR01156>
6.48148606012211

$$$$

          11280715212D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.7167    1.9125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0042    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    3.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042    1.1958    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1375    2.6333    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4417    1.4958    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.9958   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5708   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7083   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4208   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11 15  2  0     0  0
 12 14  1  0     0  0
 13 16  1  0     0  0
 14 13  2  0     0  0
 15 13  1  0     0  0
 16 20  1  0     0  0
 17 10  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 21  1  0     0  0
 21 17  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 22  1  0     0  0
  3 12  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDR01156>
5.30102999566398

$$$$

  SciTegic01161211223D

 24 25  0  0  0  0            999 V2000
    5.9865   -3.9399    0.0000 C   0  0
    5.7234   -4.7241    0.0000 C   0  0
    6.3853   -5.2167    0.0000 N   0  0
    7.0592   -4.7373    0.0000 C   0  0
    6.8093   -3.9515    0.0000 C   0  0
    5.5823   -3.2205    0.0000 C   0  0
    4.7574   -3.2097    0.0000 C   0  0
    4.3542   -2.4899    0.0000 C   0  0
    4.7749   -1.7810    0.0000 O   0  0
    3.5283   -2.4793    0.0000 C   0  0
    7.7932   -5.1129    0.0000 C   0  0
    8.4858   -4.6647    0.0000 C   0  0
    9.2203   -5.0405    0.0000 C   0  0
    9.2654   -5.8649    0.0000 O   0  0
    9.9162   -4.5928    0.0000 N   0  0
   10.6497   -4.9706    0.0000 O   0  0
    6.3766   -6.0417    0.0000 C   0  0
    3.1275   -1.7596    0.0000 C   0  0
    2.3024   -1.7486    0.0000 C   0  0
    1.8794   -2.4591    0.0000 C   0  0
    2.2875   -3.1821    0.0000 C   0  0
    3.1114   -3.1895    0.0000 C   0  0
    3.5503   -1.0511    0.0000 O   0  0
    4.3752   -1.0630    0.0000 C   0  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 18 23  1  0
  1  2  2  0
 23 24  1  0
M  END

><pIC50 value against TTDS00095>
6.76955107862173

><pIC50 value against TTDR01156>
6.76955107862173

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    2.1976    0.3739    0.0000 N   0  0
    5.0515    0.3946    0.0000 C   0  0
    6.2105   -0.2784    0.0000 N   0  0
    1.4748   -2.4967    0.0000 C   0  0
    3.6266   -1.2380    0.0000 N   0  0
    2.8955    0.7809    0.0000 C   0  0
    2.1976   -2.0231    0.0000 N   0  0
    0.7644   -1.2504    0.0000 N   0  0
    5.3880   -0.3656    0.0000 C   0  0
    0.7519    0.3572    0.0000 C   0  0
    3.6266   -2.0937    0.0000 C   0  0
    1.4623    0.7809    0.0000 C   0  0  2  0  0  0
    3.6058    0.3739    0.0000 C   0  0  2  0  0  0
    6.3808    0.5442    0.0000 C   0  0
    5.6622    0.9471    0.0000 C   0  0
    0.7644   -2.0937    0.0000 C   0  0  2  0  0  0
    0.7519   -0.4486    0.0000 C   0  0
    4.3287    0.7934    0.0000 C   0  0
    2.9079   -2.4967    0.0000 C   0  0  2  0  0  0
    1.4748   -3.3192    0.0000 O   0  0
    0.0374    0.7602    0.0000 O   0  0
    2.8913    1.6159    0.0000 O   0  0
    4.3369   -2.4967    0.0000 O   0  0
    6.7671   -0.8848    0.0000 O   0  0
    6.4722   -4.5405    0.0000 O   0  0
    1.4623    1.6035    0.0000 C   0  0  2  0  0  0
    6.4805   -3.7387    0.0000 C   0  0
    0.0540   -0.8350    0.0000 C   0  0
    7.1036    0.9471    0.0000 C   0  0
    5.6622    1.7697    0.0000 C   0  0
    0.0540   -2.4967    0.0000 C   0  0
    2.9079   -3.3192    0.0000 C   0  0
    7.1701   -3.3317    0.0000 C   0  0
    5.7619   -3.3192    0.0000 C   0  0
    0.7395    2.0023    0.0000 C   0  0
    2.1685    2.0189    0.0000 C   0  0
    6.7547   -1.7240    0.0000 C   0  0
    3.6266   -3.7387    0.0000 C   0  0
    7.8763   -3.7387    0.0000 C   0  0
    5.0515   -3.7387    0.0000 C   0  0
   -0.6688   -1.2504    0.0000 C   0  0
    4.3369   -3.3192    0.0000 C   0  0
    6.3808    2.1892    0.0000 C   0  0
    7.1036    1.7904    0.0000 C   0  0
    0.7270    2.8248    0.0000 C   0  0
   -0.6688   -2.0937    0.0000 C   0  0
    7.8638   -4.5405    0.0000 C   0  0
    2.1458    1.2429    0.0000 H   0  0
    3.6634    1.1969    0.0000 H   0  0
    0.7644   -2.9187    0.0000 H   0  0
    3.5974   -2.9497    0.0000 H   0  0
    1.4509    2.4284    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 34  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 27  1  0
 34 40  1  0
 35 26  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 33  1  0
 40 42  1  0
 41 28  1  0
 42 38  1  0
 43 30  1  0
 44 43  2  0
 45 35  1  0
 46 41  1  0
 47 39  1  0
 14  3  1  0
  4  7  1  0
 31 46  1  0
 44 29  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 26 52  1  1
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDR01156>
9

$$$$

          11280715252D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.4500   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.9958    0.0000 S   0  0  0  0  0  0           0  0  0
    0.5792    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5125   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -1.7667    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.3042    0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.7875    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  2  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  7  2  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17  3  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
  5  4  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.07058107428571

><pIC50 value against TTDR01156>
8.07058107428571

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    1.8036   -0.3027    0.0000 N   0  0
    4.6522   -0.2778    0.0000 C   0  0
    5.8090   -0.9496    0.0000 N   0  0
    1.0946   -3.1637    0.0000 C   0  0
    3.2384   -1.9032    0.0000 N   0  0
    2.5044    0.1078    0.0000 C   0  0
    1.8036   -2.6992    0.0000 N   0  0
    0.3773   -1.9281    0.0000 N   0  0
    4.9880   -1.0325    0.0000 C   0  0
    0.3607   -0.3151    0.0000 C   0  0
    3.2384   -2.7532    0.0000 C   0  0
    1.0739    0.0995    0.0000 C   0  0  2  0  0  0
    3.2217   -0.2903    0.0000 C   0  0  2  0  0  0
    5.9749   -0.1286    0.0000 C   0  0
    5.2658    0.2695    0.0000 C   0  0
    0.3773   -2.7532    0.0000 C   0  0  2  0  0  0
    0.3731   -1.1237    0.0000 C   0  0
    3.9307    0.1244    0.0000 C   0  0
    2.5251   -3.1637    0.0000 C   0  0  2  0  0  0
    1.0822   -3.9846    0.0000 O   0  0
   -0.3565    0.0829    0.0000 O   0  0
    2.4920    0.9412    0.0000 O   0  0
    3.9473   -3.1637    0.0000 O   0  0
    6.3605   -1.5590    0.0000 O   0  0
    6.0744   -5.2285    0.0000 O   0  0
    1.0615    0.9205    0.0000 C   0  0  2  0  0  0
    6.0744   -4.4076    0.0000 C   0  0
   -0.3441   -1.5093    0.0000 C   0  0
    6.6963    0.2695    0.0000 C   0  0
    5.2658    1.0946    0.0000 C   0  0
   -0.3441   -3.1637    0.0000 C   0  0
    2.5168   -3.9846    0.0000 C   0  0
    6.7958   -3.9846    0.0000 C   0  0
    5.3736   -3.9846    0.0000 C   0  0
    0.3400    1.3268    0.0000 C   0  0
    1.7787    1.3392    0.0000 C   0  0
    6.3605   -2.3925    0.0000 C   0  0
    3.2259   -4.4076    0.0000 C   0  0
    4.6522   -4.4076    0.0000 C   0  0
   -1.0449   -1.9281    0.0000 C   0  0
    3.9473   -3.9846    0.0000 C   0  0
    5.9749    1.5134    0.0000 C   0  0
    6.6963    1.1071    0.0000 C   0  0
    7.4800   -4.3910    0.0000 C   0  0
    0.3400    2.1602    0.0000 C   0  0
   -1.0449   -2.7532    0.0000 C   0  0
    1.7489    0.5738    0.0000 H   0  0
    3.2733    0.5331    0.0000 H   0  0
    0.3763   -3.5782    0.0000 H   0  0
    3.2094   -3.6244    0.0000 H   0  0
    1.0551    1.7454    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 25 27  2  0
 12 26  1  6
 27 34  1  0
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 27  1  0
 34 39  1  0
 35 26  1  0
 26 36  1  6
 37 24  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 30  1  0
 43 42  2  0
 44 33  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  4  7  1  0
 31 46  1  0
 43 29  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 26 51  1  1
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDR01156>
9

$$$$

          11280715252D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    1.8875   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1042   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -1.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9125   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -0.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8625    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625    2.4625    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 17  1  0     0  0
  6  5  1  0     0  0
  7  9  2  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  7  1  0     0  0
 15 16  2  0     0  0
 16 19  1  0     0  0
 17 22  1  0     0  0
 18  4  1  0     0  0
 19 10  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27 25  1  0     0  0
  8 11  2  0     0  0
  7 15  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.50863830616573

><pIC50 value against TTDR01156>
6.50863830616573

$$$$

          11280715322D 1   1.00000     0.00000     0

 45 48  0     1  0            999 V2000
    8.4250   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -2.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2042   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5292    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8542    0.7833    0.0000 N   0  0  3  0  0  0           0  0  0
   10.2500   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -1.0125    0.0000 C   0  0  1  0  0  0           0  0  0
   10.4125   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3917   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4292   -2.0125    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250   -2.8167    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2167   -0.0250    0.0000 C   0  0  2  0  0  0           0  0  0
   12.6375    1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8167    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -1.8250    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7875   -2.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7667   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792    0.6208    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8667   -0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4667   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5875   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6292    0.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7667   -0.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6500   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1167   -2.9417    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0792    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4375    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7000   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0000   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6375   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0167   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2875   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8750    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7042    3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 33  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 23  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 13 31  1  1     0  0
 18 32  1  6     0  0
 33 38  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 25  1  0     0  0
 37 28  1  0     0  0
 38 41  1  0     0  0
 39 32  1  0     0  0
 40 27  1  0     0  0
 41 39  1  0     0  0
 42 30  2  0     0  0
 43 42  1  0     0  0
 44 40  1  0     0  0
 45 34  1  0     0  0
 44 31  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 29  2  0     0  0
M  END

><pIC50 value against TTDS00095>
9.39794000867204

><pIC50 value against TTDR01156>
9.39794000867204

$$$$

          08180812472D 1   1.00000     0.00000     0

 35 38  0     1  0            999 V2000
   10.2873  -20.7106    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1098  -20.6999    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5130  -19.9788    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0900  -19.2704    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2639  -19.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8643  -20.0023    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0382  -20.0152    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.4191  -20.9606    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3222  -20.1397    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1403  -21.3637    0.0000 C   0  0  2  0  0  0           0  0  0
   13.8417  -20.9410    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5672  -21.3363    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2730  -20.9067    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9944  -21.3020    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7001  -20.8725    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4215  -21.2678    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1273  -20.8382    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4413  -22.0926    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8682  -22.5913    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8810  -23.4174    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5765  -22.1683    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1727  -23.8404    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4132  -23.5140    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0977  -24.6602    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2943  -24.8453    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0522  -25.6341    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6134  -26.2377    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4168  -26.0526    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6589  -25.2639    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9780  -26.6563    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7760  -27.4569    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2317  -22.7085    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6698  -21.3057    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1481  -22.1886    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8719  -24.1366    0.0000 N   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  6  7  1  0     0  0
  8  9  2  0     0  0
  9  3  1  0     0  0
  8 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
 19 20  1  0     0  0
 19 21  2  0     0  0
 20 22  1  0     0  0
 22 23  2  0     0  0
 24 22  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 28 30  1  0     0  0
 30 31  1  0     0  0
 23 32  1  0     0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
 10 34  1  6     0  0
 34 19  1  0     0  0
  2 33  1  0     0  0
 33  8  1  0     0  0
 23 35  1  0     0  0
 35 25  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.17392519729917

><pIC50 value against TTDR01156>
6.05551732784983

$$$$

  SciTegic01161211252D

 34 36  0  0  0  0            999 V2000
   12.8902   -6.8125    0.0000 C   0  0
   12.8891   -7.6398    0.0000 C   0  0
   13.6039   -8.0527    0.0000 C   0  0
   14.3203   -7.6394    0.0000 C   0  0
   14.3175   -6.8088    0.0000 C   0  0
   13.6021   -6.3997    0.0000 C   0  0
   15.0355   -8.0507    0.0000 N   0  0
   15.7493   -7.6371    0.0000 C   0  0
   16.4644   -8.0485    0.0000 C   0  0
   15.7480   -6.8121    0.0000 O   0  0
   17.1750   -7.6333    0.0000 C   0  0
   17.8875   -8.0417    0.0000 C   0  0
   18.6000   -7.6292    0.0000 C   0  0
   19.3125   -8.0375    0.0000 C   0  0
   20.0256   -7.6227    0.0000 C   0  0
   20.7414   -8.0329    0.0000 C   0  0
   21.4546   -7.6182    0.0000 N   0  0
   20.7441   -8.8579    0.0000 O   0  0
   22.1704   -8.0284    0.0000 O   0  0
   12.1743   -8.0518    0.0000 C   0  0
   11.3968   -7.7736    0.0000 N   0  0
   10.8912   -8.4254    0.0000 N   0  0
   11.3549   -9.1079    0.0000 N   0  0
   12.1471   -8.8776    0.0000 C   0  0
   10.9375   -9.8167    0.0000 C   0  0
   10.1139   -9.8068    0.0000 C   0  0
    9.6966  -10.5148    0.0000 C   0  0
   10.1018  -11.2317    0.0000 C   0  0
   10.9286  -11.2361    0.0000 C   0  0
   11.3422  -10.5275    0.0000 C   0  0
    9.6841  -11.9431    0.0000 C   0  0
    8.8592  -11.9371    0.0000 F   0  0
   10.0914  -12.6606    0.0000 F   0  0
    9.2667  -12.6542    0.0000 F   0  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 30 25  1  0
 14 15  1  0
 28 31  1  0
  3  4  2  0
 31 32  1  0
 15 16  1  0
 31 33  1  0
  7  8  1  0
 31 34  1  0
M  END

><pIC50 value against TTDS00095>
8.06048074738138

><pIC50 value against TTDR01156>
7.54515513999149

$$$$

          11280715292D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    3.5917   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2708   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -1.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4500   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4125   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5583   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6958   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9875   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9875   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1333   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8375   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7083   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7083   -2.0417    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  9  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 21  1  0     0  0
 10 18  1  0     0  0
 11 15  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  7  1  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17  6  1  0     0  0
 18 11  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 22  1  0     0  0
 22 10  1  0     0  0
 23 17  1  0     0  0
 24 25  2  0     0  0
 25 19  1  0     0  0
 16 11  2  0     0  0
 24 20  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95467702121334

><pIC50 value against TTDR01156>
6.95467702121334

$$$$

          11280715242D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.4500   -0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6417   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417    0.9958    0.0000 S   0  0  0  0  0  0           0  0  0
    0.5792    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    1.6333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7833   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5125   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042    0.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2333   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2375   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375    0.3833    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  2  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  7  2  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15 11  1  0     0  0
 16 12  1  0     0  0
 17  3  1  0     0  0
 18 21  1  0     0  0
 19 16  1  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
  5  4  1  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.60205999132796

><pIC50 value against TTDR01156>
8.60205999132796

$$$$

          11280715302D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
   -4.8000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4083   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6750   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6125   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9875   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    1.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7708   -0.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9500    0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0917    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -1.1292    0.0000 C   0  0  1  0  0  0           0  0  0
    0.0917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3375    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6250   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.0542   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8167   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2625   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8792   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.2625   -1.4375    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  7  1  0     0  0
  6  4  2  0     0  0
  7  8  2  0     0  0
  8 13  1  0     0  0
  9  1  1  0     0  0
 10  5  2  0     0  0
 11 16  1  0     0  0
 12  5  1  0     0  0
 13 17  1  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16  9  1  0     0  0
 17 21  2  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 25  1  0     0  0
 23  4  1  0     0  0
 24  6  1  0     0  0
 16 25  1  1     0  0
 26 23  2  0     0  0
 27 26  1  0     0  0
  6  2  1  0     0  0
 24 27  2  0     0  0
 13 18  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.39794000867204

><pIC50 value against TTDR01156>
7.39794000867204

$$$$

          11280715102D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    2.2667    0.5208    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9792    0.1000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5500    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    1.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8375    1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6875    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750    1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792    2.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8375    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4000    1.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -1.1167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4042    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1125    1.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5500    0.5208    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  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 10  1  0     0  0
  9 16  1  0     0  0
 10  9  2  0     0  0
 11  6  2  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  6  1  0     0  0
 16 24  2  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 14  2  0     0  0
 23 21  2  0     0  0
 24 22  1  0     0  0
 25 15  1  0     0  0
 26 10  1  0     0  0
 17 19  2  0     0  0
 16 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.30980391997149

><pIC50 value against TTDR01156>
7.30980391997149

$$$$

          11280715302D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    7.2667    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167    0.7708    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292    1.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7250   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9792    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11 13  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  7  1  0     0  0
 15  2  1  0     0  0
 16 15  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 12 11  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.44369749923271

><pIC50 value against TTDR01156>
5.44369749923271

$$$$

          11280715212D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    8.6375    1.4208    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9250    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542    1.8333    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2167    2.1458    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0542    0.6958    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2375    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9250   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -6.0417    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 10  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 13  1  0     0  0
 10 14  2  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13 11  2  0     0  0
 14 11  1  0     0  0
 15 12  1  0     0  0
 16 20  1  0     0  0
 17  8  1  0     0  0
 18  8  2  0     0  0
 19 15  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 18  1  0     0  0
 24 17  2  0     0  0
 25 23  2  0     0  0
  4  9  2  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.33724216831843

><pIC50 value against TTDR01156>
5.33724216831843

$$$$

          11280715032D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.5042   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6292   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -1.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -2.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417   -1.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4542   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -3.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    4.6292   -1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 18  2  0     0  0
 17  2  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
  2  4  1  0     0  0
 19 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.42021640338319

><pIC50 value against TTDR01156>
5.42021640338319

$$$$

          01230816042D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -4.9656   -8.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3244   -7.7621    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.1612   -8.2207    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.6130   -8.0206    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4085   -8.5193    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8652   -7.8351    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.1638   -7.3682    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6073   -6.7103    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.3288   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8593   -7.0162    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2775   -5.9541    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4577   -5.8615    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9677   -6.5255    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1280   -5.1053    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1432   -6.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7567   -5.7669    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0678   -5.7373    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5057   -6.4364    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3302   -6.4067    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7681   -7.1059    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5926   -7.0762    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3816   -7.8348    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0305   -7.7754    0.0000 O   0  0  0  0  0  0           0  0  0
  8 11  1  0     0  0
  1  2  1  0     0  0
 11 12  1  0     0  0
  1  3  1  0     0  0
 12 13  1  0     0  0
  2  4  1  0     0  0
 12 14  2  0     0  0
  3  5  1  0     0  0
 13 15  1  0     0  0
  4  6  1  0     0  0
 15 16  1  0     0  0
  5  6  1  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  3  7  1  0     0  0
 18 19  1  0     0  0
  2  9  1  0     0  0
 19 20  1  0     0  0
  6 10  1  0     0  0
 20 21  1  0     0  0
 10  8  1  0     0  0
 20 22  2  0     0  0
  8  9  1  0     0  0
 21 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.81815641205523

><pIC50 value against TTDR01156>
5.97881070093006

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    1.5167    1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    1.0708    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0042    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    0.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9667    0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9500    1.4125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1833    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875    1.3750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8125   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000   -0.7542    0.0000 F   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
   -0.3208    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042    0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083    3.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875    3.5000    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  2  1  0     0  0
  8 22  1  0     0  0
  9  6  2  0     0  0
 10  8  2  0     0  0
 11  6  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15 16  1  0     0  0
 16 13  2  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 11  1  0     0  0
 24 27  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 29  1  0     0  0
 29 19  2  0     0  0
  2  5  1  0     0  0
 20 28  2  0     0  0
 15 17  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.92811799269387

><pIC50 value against TTDR01156>
7.92811799269387

$$$$

          11280715202D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    1.4125   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    2.1333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4750    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2417    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1667   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0000   -5.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3083    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208    2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458    2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
  2 16  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 11  2  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  3  2  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12 14  2  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15 13  2  0     0  0
 16 21  1  0     0  0
 17  3  1  0     0  0
 18 10  1  0     0  0
 19 10  2  0     0  0
 20  9  1  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 19  1  0     0  0
 26 18  2  0     0  0
 27 25  2  0     0  0
 12  5  1  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.69680394257951

><pIC50 value against TTDR01156>
6.69680394257951

$$$$

          11280715212D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    4.0500   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -3.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0417   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792    2.1958    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3042   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2667   -3.3000    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2625   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6250    2.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7917    2.3708    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8042    3.0083    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1542    1.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0042   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -6.7667    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  9  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 11  8  2  0     0  0
 12  9  2  0     0  0
 13  4  1  0     0  0
 14  4  1  0     0  0
 15  4  1  0     0  0
 16  8  1  0     0  0
 17 21  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 18  1  0     0  0
 26 24  1  0     0  0
  3  7  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.50863830616573

><pIC50 value against TTDR01156>
6.50863830616573

$$$$

          11280715302D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
   -3.4583   -4.1917    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8583   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7333   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0458   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7458    1.0250    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0333    3.4333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3583    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4375    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2875   -0.2917    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6958    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2750   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5083    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8250   -1.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8958   -2.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9667   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5375   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375   -0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7625   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1083   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8750   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9375   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3208   -2.9542    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 23  1  0     0  0
  5 19  1  0     0  0
  6  9  2  0     0  0
  7  8  1  0     0  0
  8 10  2  0     0  0
  9  1  1  0     0  0
 10 22  1  0     0  0
 11  4  1  0     0  0
 12 13  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  4  2  0     0  0
 16 14  2  0     0  0
 17  2  1  0     0  0
 18  7  2  0     0  0
 19 11  1  0     0  0
 20  7  1  0     0  0
 21 25  1  0     0  0
 22 28  2  0     0  0
 23 32  1  0     0  0
 24 21  1  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
 27 29  2  0     0  0
 28 30  1  0     0  0
 29 26  1  0     0  0
 30 26  2  0     0  0
 31 20  1  0     0  0
 32 34  1  0     0  0
 33  6  1  0     0  0
 34 21  1  0     0  0
 35  9  1  0     0  0
 36 37  1  0     0  0
 37 35  2  0     0  0
  2  6  1  0     0  0
 33 36  2  0     0  0
 27 22  1  0     0  0
 12 16  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.43179827593301

><pIC50 value against TTDR01156>
6.43179827593301

$$$$

  SciTegic01091216402D

 36 36  0  0  0  0            999 V2000
    6.7204   -7.8040    0.0000 C   0  0  2  0  0  0
    6.4667   -8.5888    0.0000 C   0  0
    5.6277   -8.6182    0.0000 C   0  0
    5.3608   -9.3982    0.0000 N   0  0
    4.5296   -9.4007    0.0000 C   0  0  1  0  0  0
    4.2620   -8.6181    0.0000 C   0  0
    3.4478   -8.5884    0.0000 N   0  0
    3.2067   -7.8104    0.0000 C   0  0  1  0  0  0
    3.8579   -7.3231    0.0000 C   0  0
    3.6132   -6.5487    0.0000 N   0  0
    4.9401   -6.5109    0.0000 C   0  0  2  0  0  0
    5.6003   -6.0291    0.0000 C   0  0
    6.2863   -6.5222    0.0000 C   0  0
    6.0526   -7.3119    0.0000 O   0  0
    4.9578   -7.3357    0.0000 O   0  0
    4.2344   -5.2334    0.0000 C   0  0  2  0  0  0
    4.9359   -4.7991    0.0000 C   0  0
    3.5076   -4.8431    0.0000 C   0  0
    4.9104   -3.9745    0.0000 C   0  0
    4.6433   -7.5758    0.0000 O   0  0
    4.7539   -7.9558    0.0000 O   0  0
    4.1163  -10.1146    0.0000 C   0  0
    3.2913  -10.1136    0.0000 C   0  0
    2.8797   -9.3986    0.0000 S   0  0
    5.1364   -7.9555    0.0000 O   0  0
    7.0668   -6.2549    0.0000 O   0  0
    2.4885   -7.4044    0.0000 C   0  0
    7.5057   -7.5511    0.0000 C   0  0
    8.1174   -8.1048    0.0000 C   0  0
    8.9027   -7.8519    0.0000 C   0  0
    9.5143   -8.4055    0.0000 C   0  0
    9.3407   -9.2121    0.0000 S   0  0
    1.7779   -7.8235    0.0000 S   0  0
    4.2599   -6.0580    0.0000 C   0  0  1  0  0  0
    3.5454   -5.6455    0.0000 H   0  0
    2.0547   -9.3975    0.0000 C   0  0
 16 17  1  0
  4  5  1  0
 16 18  1  1
  5  6  1  0
 17 19  1  0
  6  7  1  0
  9 20  2  0
  3  4  1  0
  6 21  2  0
  8  9  1  0
  5 22  1  6
  9 10  1  0
 22 23  1  0
 34 10  1  0
 23 24  1  0
  7  8  1  0
 11 12  1  0
 12 13  1  0
  3 25  2  0
 13 14  1  0
 13 26  2  0
 11 34  1  0
  8 27  1  6
  1 14  1  0
  1 28  1  6
 28 29  2  0
 11 15  1  6
 29 30  1  0
  1  2  1  0
 30 31  1  0
 34 16  1  0
 31 32  1  0
  2  3  1  0
 27 33  1  0
 34 35  1  1
 24 36  1  0
M  END

><pIC50 value against TTDS00095>
7.85387196432176

><pIC50 value against TTDR01156>
8.45593195564972

$$$$

  SciTegic12011116202D

 45 48  0  0  1  0            999 V2000
    8.2667   -1.7375    0.0000 C   0  0
    5.6792   -2.0750    0.0000 C   0  0
    5.6792   -2.6750    0.0000 N   0  0
    7.7542   -2.0417    0.0000 C   0  0  2  0  0  0
    8.2625   -1.1417    0.0000 C   0  0
    8.7917   -2.0375    0.0000 C   0  0
    6.7167   -2.0542    0.0000 N   0  0
    7.7625   -2.6750    0.0000 N   0  0
    7.2292   -1.7500    0.0000 C   0  0
    9.3042   -1.7292    0.0000 N   0  0
    6.2042   -3.5750    0.0000 C   0  0
    8.7750   -0.8375    0.0000 C   0  0
    6.1917   -1.7625    0.0000 C   0  0  1  0  0  0
    6.7250   -3.2750    0.0000 N   0  0
    7.7625   -3.2750    0.0000 C   0  0
    9.3000   -1.1292    0.0000 C   0  0
    5.6792   -3.2750    0.0000 C   0  0  1  0  0  0
    7.2417   -3.5750    0.0000 C   0  0  2  0  0  0
    5.1542   -1.7750    0.0000 O   0  0
    7.7375   -0.8500    0.0000 O   0  0
    7.2250   -1.1500    0.0000 O   0  0
    6.2042   -4.1750    0.0000 O   0  0
    8.2792   -3.5750    0.0000 O   0  0
    6.1875   -1.1625    0.0000 C   0  0  1  0  0  0
    9.8417   -5.0750    0.0000 O   0  0
    5.1625   -2.3750    0.0000 C   0  0
    9.8417   -4.4750    0.0000 C   0  0
    9.8292   -2.0250    0.0000 C   0  0
    8.7625   -0.2375    0.0000 C   0  0
    9.8125   -0.8250    0.0000 C   0  0
    5.1625   -3.5750    0.0000 C   0  0
    7.2417   -4.1750    0.0000 C   0  0
   10.3625   -4.1750    0.0000 C   0  0
    9.3167   -4.1750    0.0000 C   0  0
    5.6625   -0.8750    0.0000 C   0  0
    6.7000   -0.8542    0.0000 C   0  0
    7.7625   -4.4750    0.0000 C   0  0
    4.6500   -2.6750    0.0000 C   0  0
    8.8000   -4.4750    0.0000 C   0  0
    9.2750    0.0750    0.0000 C   0  0
    8.2792   -4.1750    0.0000 C   0  0
    9.8042   -0.2167    0.0000 C   0  0
   10.8792   -4.4750    0.0000 C   0  0
    4.6500   -3.2750    0.0000 C   0  0
    5.6542   -0.2750    0.0000 C   0  0
  2 13  1  0
  3  2  1  0
  4  1  1  6
  5  1  1  0
  6  1  2  0
  7  9  1  0
  8  4  1  0
  9  4  1  0
 10  6  1  0
 11 14  1  0
 12  5  1  0
 13  7  1  0
 14 18  1  0
 15  8  1  0
 16 10  1  0
 17  3  1  0
 18 15  1  0
 19  2  2  0
 20  5  2  0
 21  9  2  0
 22 11  2  0
 23 15  2  0
 13 24  1  6
 25 27  2  0
 26  3  1  0
 27 34  1  0
 28 10  1  0
 29 12  1  0
 30 16  1  0
 17 31  1  1
 18 32  1  6
 33 27  1  0
 34 39  1  0
 35 24  1  0
 24 36  1  1
 37 32  1  0
 38 26  1  0
 39 41  1  0
 40 29  2  0
 41 37  1  0
 42 30  2  0
 43 33  1  0
 44 38  1  0
 45 35  1  0
 16 12  2  0
 42 40  1  0
 17 11  1  0
 31 44  1  0
M  END

><pIC50 value against TTDS00095>
6.66958622665081

><pIC50 value against TTDR01156>
6.66958622665081

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 16  1  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  9  2  0     0  0
 13 11  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 21  1  0     0  0
 17  8  2  0     0  0
 18  6  1  0     0  0
 19 11  2  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 15  2  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 24  2  0     0  0
  5  4  2  0     0  0
 18 25  2  0     0  0
 19 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDR01156>
5.30102999566398

$$$$

          11280715322D 1   1.00000     0.00000     0

 27 27  0     0  0            999 V2000
    3.8375   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -1.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8375    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2667   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2625   -0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -0.3000    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1167   -0.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5542    2.1708    0.0000 Br  0  0  0  0  0  0           0  0  0
   11.6917   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5500   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1250   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  1  2  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12 24  1  0     0  0
 13  2  1  0     0  0
 14 19  2  0     0  0
 15 21  1  0     0  0
 16 15  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  9  1  0     0  0
 20  4  1  0     0  0
 21 25  1  0     0  0
 22 16  1  0     0  0
 23  7  1  0     0  0
 24 22  1  0     0  0
 25 13  1  0     0  0
 26 18  1  0     0  0
 27 26  1  0     0  0
  7  5  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.10237290870956

><pIC50 value against TTDR01156>
7.10237290870956

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    1.5792    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042    0.2833    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0667    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0292   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0125    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3250   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7500   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -1.5417    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.3417    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500    2.7208    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  2  1  0     0  0
  8 22  1  0     0  0
  9  6  2  0     0  0
 10  8  2  0     0  0
 11  6  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15 16  1  0     0  0
 16 13  2  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 11  1  0     0  0
 24 27  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 29  1  0     0  0
 29 19  2  0     0  0
  2  5  1  0     0  0
 20 28  2  0     0  0
 15 17  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.72353819582676

><pIC50 value against TTDR01156>
7.72353819582676

$$$$

          08180812492D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    8.3833   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3833   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0954   -4.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8074   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8074   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0954   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0954   -2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5212   -4.5177    0.0000 S   0  0  0  0  0  0           0  0  0
    7.6704   -4.5182    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9551   -4.1050    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.5178    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2424   -5.3437    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -5.7550    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6730   -5.3398    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2363   -4.1062    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9502   -4.5198    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6653   -4.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3791   -4.5219    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0942   -4.1104    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8081   -4.5239    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5231   -4.1125    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8069   -5.3489    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2370   -4.5260    0.0000 O   0  0  0  0  0  0           0  0  0
 11 12  2  0     0  0
  5  6  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14  9  1  0     0  0
  2  9  1  0     0  0
  6  7  2  0     0  0
  8 15  1  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  4  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  1  0     0  0
  2  3  1  0     0  0
 18 19  1  0     0  0
  9 10  2  0     0  0
 19 20  1  0     0  0
  3  4  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 20 22  2  0     0  0
  4  5  1  0     0  0
 21 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.72124639904717

><pIC50 value against TTDR01156>
7.72124639904717

$$$$

          11280715212D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    7.9250    1.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2125    1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6417    2.2458    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3417    1.1083    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5042    2.5458    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  3  0     0  0
  5 11  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12 14  2  0     0  0
 13 16  1  0     0  0
 14 13  1  0     0  0
 15 13  2  0     0  0
 16 20  1  0     0  0
 17  4  1  0     0  0
 18 10  2  0     0  0
 19 10  1  0     0  0
 20 22  1  0     0  0
 21 17  1  0     0  0
 22 21  1  0     0  0
 23 18  1  0     0  0
 24 19  2  0     0  0
 25 24  1  0     0  0
  5 12  1  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.06550154875643

><pIC50 value against TTDR01156>
5.06550154875643

$$$$

          11280715242D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.3917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2833    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7125    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    0.8333    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.1167   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 18  1  0     0  0
  8  7  2  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18 19  1  0     0  0
 19 21  1  0     0  0
 20 17  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
  5  4  2  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.35654732351381

><pIC50 value against TTDR01156>
8.35654732351381

$$$$

          11280715252D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   -0.4958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4958    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583    2.3333    0.0000 Br  0  0  0  0  0  0           0  0  0
    1.1250   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8 19  1  0     0  0
  9  4  2  0     0  0
 10  8  2  0     0  0
 11  4  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17 14  1  0     0  0
 18  6  1  0     0  0
 19 22  1  0     0  0
 20 11  1  0     0  0
 21 18  1  0     0  0
 22 24  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
  6  5  2  0     0  0
 14 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52287874528034

><pIC50 value against TTDR01156>
7.52287874528034

$$$$

          11280715322D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.6667   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7542   -1.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4667   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9000   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6167   -0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  2  0     0  0
  7 15  1  0     0  0
  8  3  2  0     0  0
  9  7  2  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 19  1  0     0  0
 18 16  1  0     0  0
 19 20  1  0     0  0
 20 18  1  0     0  0
 21 13  2  0     0  0
 22 21  1  0     0  0
  6  5  1  0     0  0
 22 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52870828894106

><pIC50 value against TTDR01156>
7.52870828894106

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   -0.9958   -0.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1375    1.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2958    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2875    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292    0.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7208    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500    2.2333    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7042    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1458    0.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792    1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8583   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8500   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  8  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  4  1  0     0  0
 10  3  2  0     0  0
 11  5  2  0     0  0
 12  7  2  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 22  1  0     0  0
 17  4  2  0     0  0
 18  7  1  0     0  0
 19  9  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 25  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 17  1  0     0  0
 27 20  1  0     0  0
 28 21  2  0     0  0
 29 26  2  0     0  0
 30 28  1  0     0  0
 13 10  1  0     0  0
 30 27  2  0     0  0
 19 29  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01156>
5.30102999566398

$$$$

          11280715482D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    0.8375   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8375   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -5.6542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5833   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -3.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542   -5.6625    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.3000   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -5.6667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0125   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -5.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8375   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0125   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16  9  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 23  1  0     0  0
  3  4  2  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.11918640771921

><pIC50 value against TTDR01156>
7.11918640771921

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.7667   -2.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    0.0625   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -3.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2542   -2.9292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13  4  2  0     0  0
 14  7  2  0     0  0
 15 16  2  0     0  0
 16 13  1  0     0  0
 17  1  1  0     0  0
 18 22  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 24  1  0     0  0
 23 21  1  0     0  0
 24 23  1  0     0  0
 25 19  2  0     0  0
 26 20  2  0     0  0
 11 15  1  0     0  0
 25 26  1  0     0  0
 10 12  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.21467016498923

><pIC50 value against TTDR01156>
6.21467016498923

$$$$

          11280715532D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -3.9083    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1963   -0.7000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4843   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4843    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1963    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1963   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9108   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6239   -1.5206    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3379   -1.9324    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3384   -2.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6189   -3.1706    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9078   -2.7564    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7686    0.9437    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0554    0.5291    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3397    0.9396    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3752    0.5258    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3356    1.7654    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0901    0.9376    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7704   -0.7052    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  3  4  1  0     0  0
 10 11  2  0     0  0
  4  5  1  0     0  0
 11 12  1  0     0  0
  5  6  2  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  5 14  1  0     0  0
  3  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
  1  6  1  0     0  0
 16 17  1  0     0  0
 16 18  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
  2  3  1  0     0  0
  4 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.17392519729917

><pIC50 value against TTDR01156>
6.17392519729917

$$$$

  SciTegic10121214052D

 54 57  0  0  1  0            999 V2000
    1.8167    0.5083    0.0000 N   0  0
    4.6792    0.5458    0.0000 C   0  0
    5.8417   -0.1292    0.0000 N   0  0
    1.0917   -2.3667    0.0000 C   0  0
    3.2542   -1.0875    0.0000 N   0  0
    2.5292    0.9333    0.0000 C   0  0
    1.8167   -1.8792    0.0000 N   0  0
    0.3917   -1.1250    0.0000 N   0  0
    5.0167   -0.2125    0.0000 C   0  0
    0.3750    0.4958    0.0000 C   0  0
    3.2542   -1.9500    0.0000 C   0  0
    1.0792    0.9125    0.0000 C   0  0  2  0  0  0
    3.2292    0.5250    0.0000 C   0  0  2  0  0  0
    6.0125    0.6833    0.0000 C   0  0
    5.3042    1.1000    0.0000 C   0  0
    0.3917   -1.9500    0.0000 C   0  0  2  0  0  0
    0.3750   -0.3167    0.0000 C   0  0
    3.9542    0.9458    0.0000 C   0  0
    2.5417   -2.3667    0.0000 C   0  0  2  0  0  0
    7.4917   -3.5792    0.0000 C   0  0
    1.0917   -3.1917    0.0000 O   0  0
   -0.3500    0.9125    0.0000 O   0  0
    2.5042    1.7583    0.0000 O   0  0
    3.9750   -2.3667    0.0000 O   0  0
    6.8042   -3.1792    0.0000 S   0  0
    7.4917   -4.3792    0.0000 O   0  0
    6.4000   -0.7542    0.0000 O   0  0
    1.0792    1.7583    0.0000 C   0  0  2  0  0  0
   -0.3333   -0.7042    0.0000 C   0  0
    6.7375    1.1000    0.0000 C   0  0
    5.3042    1.9250    0.0000 C   0  0
    6.0917   -3.5792    0.0000 C   0  0
   -0.3333   -2.3542    0.0000 C   0  0
    2.5292   -3.1917    0.0000 C   0  0
    8.2042   -3.1792    0.0000 C   0  0
    0.3542    2.1583    0.0000 C   0  0
    1.7875    2.1750    0.0000 C   0  0
    6.4000   -1.5792    0.0000 C   0  0
    6.0917   -4.3792    0.0000 C   0  0
    5.3542   -3.1542    0.0000 C   0  0
    3.2542   -3.6000    0.0000 C   0  0
   -1.0458   -1.1250    0.0000 C   0  0
    4.6792   -3.6000    0.0000 C   0  0
    3.9750   -3.1917    0.0000 C   0  0
    6.7375    1.9250    0.0000 C   0  0
    6.0125    2.3458    0.0000 C   0  0
    0.3542    2.9833    0.0000 C   0  0
   -1.0458   -1.9500    0.0000 C   0  0
    5.3917   -4.7917    0.0000 C   0  0
    1.7619    1.3757    0.0000 H   0  0
    3.2887    1.3479    0.0000 H   0  0
    0.3800   -2.7749    0.0000 H   0  0
    3.2266   -2.8266    0.0000 H   0  0
    1.0678    2.5832    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20 25  1  0
 21  4  2  0
 22 10  2  0
 23  6  2  0
 24 11  2  0
 25 32  1  0
 26 20  2  0
 27  3  1  0
 12 28  1  6
 29  8  1  0
 30 14  2  0
 31 15  2  0
 32 40  1  0
 16 33  1  1
 19 34  1  6
 35 20  1  0
 36 28  1  0
 28 37  1  6
 38 27  1  0
 39 32  1  0
 40 43  1  0
 41 34  1  0
 42 29  1  0
 43 44  1  0
 44 41  1  0
 45 46  2  0
 46 31  1  0
 47 36  1  0
 48 42  1  0
 49 39  1  0
 14  3  1  0
  4  7  1  0
 33 48  1  0
 45 30  1  0
 12 50  1  1
 13 51  1  1
 16 52  1  6
 19 53  1  1
 28 54  1  1
M  END

><pIC50 value against TTDS00095>
7.13667713987954

><pIC50 value against TTDR01156>
7.13667713987954

$$$$

          11280715202D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    1.0042    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125    2.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375   -4.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1667   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4750    3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -5.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4167    1.4208    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2333    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750    2.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4750    4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7125    4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000    4.9917    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  4  1  0     0  0
  6 16  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16 21  1  0     0  0
 17 10  1  0     0  0
 18 10  2  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 24  1  0     0  0
 22 19  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 18  1  0     0  0
 26 17  2  0     0  0
 27 25  2  0     0  0
 14  5  2  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.67778070526608

><pIC50 value against TTDR01156>
7.67778070526608

$$$$

          01220811372D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.7499  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4646  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4646  -13.8742    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1794  -13.4623    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8943  -13.8742    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8943  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1794  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0309  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3161  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3987  -13.8742    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3987  -14.7022    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1135  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8324  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8324  -13.8742    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1135  -13.4623    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1135  -15.9420    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5472  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2620  -14.7022    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9768  -15.1141    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9768  -15.9420    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6927  -14.7039    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4075  -15.1158    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  2  1  0     0  0
  1  8  1  0     0  0
  8  9  1  0     0  0
 10 11  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 12 16  2  0     0  0
 13 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
  9 11  1  0     0  0
  1  2  1  0     0  0
 19 21  1  0     0  0
 21 22  1  0     0  0
M  STY  2   1 SUP   2 SUP
M  SLB  2   1   1   2   2
M  SAL   1  1  21
M  SBL   1  2  22  23
M  SMT   1 N
M  SAL   2  1  22
M  SBL   2  1  23
M  SMT   2 O
M  END

><pIC50 value against TTDS00095>
6.56863623584101

><pIC50 value against TTDR01156>
6.56863623584101

$$$$

          11280715202D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    1.2917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0292    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -0.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    0.0292   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2875   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -7.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1167   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9 16  1  0     0  0
 10  3  1  0     0  0
 11  7  2  0     0  0
 12  8  2  0     0  0
 13  9  2  0     0  0
 14  7  1  0     0  0
 15  8  1  0     0  0
 16 21  1  0     0  0
 17 10  2  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
  3  6  2  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.95860731484177

><pIC50 value against TTDR01156>
7.95860731484177

$$$$

          11280715202D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   -0.5708    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    1.7083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2750   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.4208    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4125   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1250   -0.3667    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  3  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8  6  2  0     0  0
  9  1  1  0     0  0
 10 13  1  0     0  0
 11  4  2  0     0  0
 12  9  1  0     0  0
 13 15  1  0     0  0
 14  7  2  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 18  1  0     0  0
 18 16  1  0     0  0
 19 11  1  0     0  0
 20 14  1  0     0  0
  4  7  1  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.07058107428571

><pIC50 value against TTDR01156>
7.07058107428571

$$$$

          11280715202D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.4542   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9500   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -0.4542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1958    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7375   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6833    2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  2  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9 11  2  0     0  0
 10 13  1  0     0  0
 11 10  1  0     0  0
 12 10  2  0     0  0
 13 18  1  0     0  0
 14  2  1  0     0  0
 15  6  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
 24 17  2  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
  3  9  1  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.30980391997149

><pIC50 value against TTDR01156>
8.30980391997149

$$$$

          11280715252D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.1292   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    1.0333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8417    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 18  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  5  2  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12 17  2  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 11  2  0     0  0
 16 14  2  0     0  0
 17 15  1  0     0  0
 18 20  1  0     0  0
 19  4  1  0     0  0
 20 22  1  0     0  0
 21 19  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
  7  8  2  0     0  0
 16 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.49485002168009

><pIC50 value against TTDR01156>
6.49485002168009

$$$$

  SciTegic01161211242D

 28 29  0  0  0  0            999 V2000
   11.4525  -15.0081    0.0000 C   0  0
   11.4506  -15.8320    0.0000 C   0  0
   12.1631  -16.2455    0.0000 C   0  0
   12.8820  -15.8317    0.0000 C   0  0
   12.8765  -15.0004    0.0000 C   0  0
   12.1645  -14.5950    0.0000 C   0  0
   10.7366  -14.5956    0.0000 O   0  0
   10.7346  -16.2445    0.0000 O   0  0
   10.0184  -15.8318    0.0000 C   0  0
   13.5924  -14.5879    0.0000 C   0  0
   14.3066  -14.9994    0.0000 C   0  0
   15.0191  -14.5864    0.0000 C   0  0
   15.0191  -13.7607    0.0000 O   0  0
   16.4503  -14.5824    0.0000 C   0  0
   17.1634  -14.9989    0.0000 C   0  0
   17.8752  -14.5820    0.0000 C   0  0
   17.8753  -13.7556    0.0000 C   0  0
   17.1537  -13.3475    0.0000 C   0  0
   16.4453  -13.7624    0.0000 C   0  0
   18.5913  -13.3431    0.0000 C   0  0
   18.5913  -12.5180    0.0000 O   0  0
   10.7366  -13.7706    0.0000 C   0  0
    9.3069  -16.2442    0.0000 C   0  0
   10.0184  -15.0065    0.0000 C   0  0
    8.5908  -15.8316    0.0000 C   0  0
   15.7358  -14.9950    0.0000 N   0  0
   19.3044  -13.7580    0.0000 N   0  0
   20.0201  -13.3476    0.0000 O   0  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7 22  1  0
  2  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 17 20  1  0
 20 21  2  0
  9 23  1  0
  9 24  1  0
 23 25  1  0
  1  2  2  0
  2  3  1  0
 20 27  1  0
 12 26  1  0
 26 14  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDR01156>
5.65757731917779

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
   -0.4491   -5.4312    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2653   -5.0187    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9798   -5.4312    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2653   -4.1937    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1631   -5.0158    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8771   -5.4276    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8776   -6.2535    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1581   -6.6658    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4470   -6.2516    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5915   -6.6670    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3066   -6.2554    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5904   -7.4920    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3044   -7.9054    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8754   -7.9035    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8743   -8.7285    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0205   -6.6689    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3077   -5.4304    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0227   -5.0189    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0196   -4.1929    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7338   -3.7814    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4487   -4.1948    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4450   -5.0241    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7302   -5.4319    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5893   -9.1390    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5885   -9.9632    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8730  -10.3756    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1566   -9.9577    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1609   -9.1349    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6942   -5.0187    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4069   -5.4365    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1209   -5.0247    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1214   -4.1988    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4018   -3.7865    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6908   -4.2007    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4039   -6.2615    0.0000 N   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 17 18  1  0     0  0
  9  1  1  0     0  0
 18 19  2  0     0  0
  1  5  2  0     0  0
 19 20  1  0     0  0
  7 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  5  6  1  0     0  0
 15 24  2  0     0  0
 10 12  1  0     0  0
 24 25  1  0     0  0
  1  2  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  6  7  2  0     0  0
 27 28  2  0     0  0
 28 15  1  0     0  0
 12 14  1  0     0  0
  3 29  1  0     0  0
  2  4  2  0     0  0
 29 30  2  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  7  8  1  0     0  0
 31 32  2  0     0  0
 11 16  2  0     0  0
 32 33  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 11 17  1  0     0  0
 30 35  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.44369749923271

><pIC50 value against TTDR01156>
6.50445566245355

$$$$

          11280715212D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    8.6417    2.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9250    2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250    3.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3625    1.8833    0.0000 F   0  0  0  0  0  0           0  0  0
    9.0542    3.0208    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2250    1.5833    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9250   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2125    2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  2  0     0  0
  4  2  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 13  1  0     0  0
 10 12  2  0     0  0
 11 14  1  0     0  0
 12 11  1  0     0  0
 13 11  2  0     0  0
 14 18  1  0     0  0
 15  2  1  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 17  2  0     0  0
 23 16  1  0     0  0
 24 22  1  0     0  0
  3 10  1  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.58502665202918

><pIC50 value against TTDR01156>
5.58502665202918

$$$$

          11280715322D 1   1.00000     0.00000     0

 27 27  0     0  0            999 V2000
    4.9875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1292   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8417   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -1.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9875    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.5583    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1292   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8417    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4125   -0.6792    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4167   -0.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -0.2667    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2667   -0.6792    0.0000 S   0  0  0  0  0  0           0  0  0
    5.7042    2.2083    0.0000 Br  0  0  0  0  0  0           0  0  0
   13.5625   -0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5625    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -1.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750    3.0333    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7000   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  9  1  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9 10  2  0     0  0
 10  7  1  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13  4  2  0     0  0
 14  2  1  0     0  0
 15 26  1  0     0  0
 16 21  2  0     0  0
 17 24  1  0     0  0
 18 17  1  0     0  0
 19  6  1  0     0  0
 20  4  1  0     0  0
 21 10  1  0     0  0
 22  5  1  0     0  0
 23 18  1  0     0  0
 24 27  1  0     0  0
 25  8  1  0     0  0
 26 23  1  0     0  0
 27 14  1  0     0  0
  8  6  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDR01156>
8.69897000433602

$$$$

          11280715452D 1   1.00000     0.00000     0

 22 23  0     1  0            999 V2000
    3.3292   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.7542    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1792   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8917    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042   -0.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 12  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
  4 16  1  6     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 20  2  0     0  0
  5 11  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.16749108729376

><pIC50 value against TTDR01156>
7.16749108729376

$$$$

          11280715012D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.1042   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0167   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0250   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2500   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0208    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9625   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -1.5250    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  1  1  0     0  0
  6  2  1  0     0  0
  7 17  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 13  1  0     0  0
 17 20  1  0     0  0
 18 12  1  0     0  0
 19 14  1  0     0  0
 20 23  1  0     0  0
 21 18  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.20065945054642

><pIC50 value against TTDR01156>
8.20065945054642

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.3708    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250    0.7583    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4583   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0625    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0542    0.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7750    0.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4958    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -0.5667    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  3  1  0     0  0
  7 15  1  0     0  0
  8  4  2  0     0  0
  9  7  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 20  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 14  2  0     0  0
 22 13  2  0     0  0
  5  6  2  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.83564714421556

><pIC50 value against TTDR01156>
7.83564714421556

$$$$

  SciTegic01161211223D

 24 25  0  0  0  0            999 V2000
    5.2240   -2.4190    0.0000 C   0  0
    4.9609   -3.2032    0.0000 C   0  0
    5.6228   -3.6959    0.0000 N   0  0
    6.2967   -3.2165    0.0000 C   0  0
    6.0468   -2.4307    0.0000 C   0  0
    4.8198   -1.6996    0.0000 C   0  0
    3.9949   -1.6889    0.0000 C   0  0
    3.5917   -0.9691    0.0000 C   0  0
    4.0124   -0.2602    0.0000 O   0  0
    2.7658   -0.9585    0.0000 C   0  0
    7.0307   -3.5920    0.0000 C   0  0
    7.7233   -3.1439    0.0000 C   0  0
    8.4578   -3.5196    0.0000 C   0  0
    8.5029   -4.3441    0.0000 O   0  0
    9.1537   -3.0720    0.0000 N   0  0
    9.8872   -3.4498    0.0000 O   0  0
    5.6141   -4.5208    0.0000 C   0  0
    1.5250   -1.6613    0.0000 C   0  0
    2.3489   -1.6687    0.0000 C   0  0
    2.3620   -0.2396    0.0000 C   0  0
    1.1169   -0.9382    0.0000 C   0  0
    1.5403   -0.2285    0.0000 C   0  0
    3.5731   -2.3979    0.0000 C   0  0
    2.7482   -2.3871    0.0000 C   0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
 10 20  2  0
  3  4  1  0
 21 18  1  0
  4  5  2  0
 18 19  2  0
 19 10  1  0
  8  9  2  0
 22 20  1  0
  8 10  1  0
  5  1  1  0
 21 22  2  0
  4 11  1  0
  7 23  1  0
 23 24  1  0
M  END

><pIC50 value against TTDS00095>
5.34678748622466

><pIC50 value against TTDR01156>
5.34678748622466

$$$$

          11280715022D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    1.6417   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167   -2.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5917   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958   -4.0042    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  5  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  6  2  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16 18  2  0     0  0
 17  2  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 21  1  0     0  0
  2  4  1  0     0  0
 16 19  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.53760200210104

><pIC50 value against TTDR01156>
5.53760200210104

$$$$

          11280715092D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    2.6542   -2.2042    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3667   -2.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9792   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2083   -3.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -4.6542    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  1  2  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8 10  1  0     0  0
  9 16  1  0     0  0
 10  9  2  0     0  0
 11  6  2  0     0  0
 12  3  2  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  6  1  0     0  0
 16 23  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
 19 12  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 20  1  0     0  0
 23 21  2  0     0  0
 24 15  1  0     0  0
 25 17  1  0     0  0
 26 10  1  0     0  0
 27 25  1  0     0  0
 17 19  2  0     0  0
 16 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.13076828026902

><pIC50 value against TTDR01156>
7.13076828026902

$$$$

          11280715202D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    6.1292   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -3.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3708    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2333    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7750    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375    1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7 12  2  0     0  0
  8 11  1  0     0  0
  9  1  1  0     0  0
 10 13  1  0     0  0
 11 10  2  0     0  0
 12 10  1  0     0  0
 13 17  1  0     0  0
 14  2  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 20  1  0     0  0
 18  9  1  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 16  2  0     0  0
 23 15  1  0     0  0
 24 22  1  0     0  0
  3  8  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
10.0861861476163

><pIC50 value against TTDR01156>
10.0861861476163

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 49  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   12.4292   -3.3750    0.0000 F   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9667   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7292   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 17  1  0     0  0
  5 11  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8 14  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  4  1  0     0  0
 14 17  1  6     0  0
 18 10  1  0     0  0
 19  1  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22 12  2  0     0  0
 23 28  1  0     0  0
 24 23  2  0     0  0
 25  5  1  0     0  0
  7 26  1  6     0  0
 27  2  1  0     0  0
 28 36  1  0     0  0
 29 28  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 13 32  1  1     0  0
 18 33  1  6     0  0
 34 23  1  0     0  0
 35 26  1  0     0  0
 36 41  1  0     0  0
 37 26  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 40 27  1  0     0  0
 41 39  1  0     0  0
 42 34  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
 45 40  1  0     0  0
 46 35  1  0     0  0
 45 32  1  0     0  0
 12 18  1  0     0  0
 15  5  1  0     0  0
 43 30  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDR01156>
6.95860731484177

$$$$

          11280715252D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    2.1292   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8250   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -2.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8250   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1250    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250    1.1208    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 17  1  0     0  0
  6  5  1  0     0  0
  7  9  2  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14  7  1  0     0  0
 15 16  2  0     0  0
 16 19  1  0     0  0
 17 22  1  0     0  0
 18  4  1  0     0  0
 19 10  2  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 24  1  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 21  2  0     0  0
 27 20  1  0     0  0
 28 26  1  0     0  0
  8 11  2  0     0  0
  7 15  1  0     0  0
 27 28  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.22184874961636

><pIC50 value against TTDR01156>
7.22184874961636

$$$$

  SciTegic01161211222D

 17 17  0  0  0  0            999 V2000
    8.2183   -4.3690    0.0000 C   0  0
    7.5074   -4.7846    0.0000 N   0  0
    8.2183   -3.5459    0.0000 O   0  0
    6.7924   -4.3731    0.0000 C   0  0
    8.9291   -4.7805    0.0000 C   0  0
    6.7924   -3.5459    0.0000 C   0  0
    6.0733   -4.7846    0.0000 C   0  0
   11.7849   -4.7721    0.0000 C   0  0
    9.6399   -4.3690    0.0000 C   0  0
   10.3591   -4.7805    0.0000 C   0  0
   11.0699   -4.3606    0.0000 C   0  0
    6.0733   -3.1344    0.0000 C   0  0
    5.3624   -4.3731    0.0000 C   0  0
    5.3624   -3.5459    0.0000 C   0  0
   12.4971   -4.3597    0.0000 C   0  0
   13.2105   -4.7702    0.0000 C   0  0
   13.9228   -4.3578    0.0000 S   0  0
  4  2  1  0
  5  1  1  0
  6  4  1  0
  7  4  2  0
  8 11  1  0
  9  5  1  0
 10  9  1  0
 11 10  1  0
 12  6  2  0
 13  7  1  0
 14 13  2  0
 12 14  1  0
  8 15  1  0
  2  1  1  0
 15 16  1  0
  3  1  2  0
 16 17  1  0
M  END

><pIC50 value against TTDS00095>
5.82390874094432

><pIC50 value against TTDR01156>
5.82390874094432

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    0.8718   -0.9009    0.0000 N   0  0
    3.7238   -0.8760    0.0000 C   0  0
    4.8821   -1.5485    0.0000 N   0  0
    0.1619   -3.7654    0.0000 C   0  0
    2.3082   -2.5075    0.0000 N   0  0
    1.5692   -0.4899    0.0000 C   0  0
    0.8718   -3.2921    0.0000 N   0  0
   -0.5604   -2.5282    0.0000 N   0  0
    4.0601   -1.6357    0.0000 C   0  0
   -0.5729   -0.9216    0.0000 C   0  0
    2.3082   -3.3627    0.0000 C   0  0
    0.1412   -0.4982    0.0000 C   0  0  2  0  0  0
    2.2916   -0.8967    0.0000 C   0  0  2  0  0  0
    5.0482   -0.7348    0.0000 C   0  0
    4.3383   -0.3280    0.0000 C   0  0
   -0.5604   -3.3627    0.0000 C   0  0  2  0  0  0
   -0.5604   -1.7229    0.0000 C   0  0
    3.0015   -0.4774    0.0000 C   0  0
    1.5859   -3.7654    0.0000 C   0  0  2  0  0  0
    0.1495   -4.5874    0.0000 O   0  0
   -1.2911   -0.5106    0.0000 O   0  0
    1.5610    0.3445    0.0000 O   0  0
    3.0181   -3.7654    0.0000 O   0  0
    5.1312   -4.9859    0.0000 C   0  0
    5.1229   -5.7955    0.0000 O   0  0
    5.4343   -2.1588    0.0000 O   0  0
    0.1287    0.3321    0.0000 C   0  0  2  0  0  0
    4.4379   -4.5874    0.0000 C   0  0
   -1.2786   -2.1090    0.0000 C   0  0
    4.4379   -3.7861    0.0000 F   0  0
    5.7705   -0.3280    0.0000 C   0  0
    4.3383    0.5064    0.0000 C   0  0
   -1.2786   -3.7529    0.0000 C   0  0
    1.5859   -4.5874    0.0000 C   0  0
    5.8328   -4.5874    0.0000 C   0  0
   -0.5936    0.7306    0.0000 C   0  0
    3.7238   -5.0066    0.0000 C   0  0
    0.8511    0.7473    0.0000 C   0  0
    5.4301   -2.9932    0.0000 C   0  0
    2.2958   -5.0066    0.0000 C   0  0
    3.0139   -4.5874    0.0000 C   0  0
   -1.9885   -2.5282    0.0000 C   0  0
    6.5303   -4.9859    0.0000 C   0  0
    5.0482    0.9174    0.0000 C   0  0
    5.7705    0.5064    0.0000 C   0  0
   -0.5936    1.5526    0.0000 C   0  0
   -1.9885   -3.3627    0.0000 C   0  0
    0.8172   -0.0253    0.0000 H   0  0
    2.3409   -0.0732    0.0000 H   0  0
   -0.5649   -4.1877    0.0000 H   0  0
    2.2748   -4.2193    0.0000 H   0  0
    0.1215    1.1571    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 28  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28 37  1  0
 29  8  1  0
 30 28  1  0
 31 14  2  0
 32 15  2  0
 16 33  1  1
 19 34  1  6
 35 24  1  0
 36 27  1  0
 37 41  1  0
 27 38  1  6
 39 26  1  0
 40 34  1  0
 41 40  1  0
 42 29  1  0
 43 35  1  0
 44 32  1  0
 45 44  2  0
 46 36  1  0
 47 42  1  0
 14  3  1  0
  4  7  1  0
 33 47  1  0
 45 31  1  0
 12 48  1  1
 13 49  1  1
 16 50  1  6
 19 51  1  1
 27 52  1  1
M  END

><pIC50 value against TTDS00095>
6.95860731484177

><pIC50 value against TTDR01156>
6.95860731484177

$$$$

  SciTegic10121214052D

 52 56  0  0  1  0            999 V2000
    1.1375   -0.1287    0.0000 N   0  0
    3.9896   -0.1121    0.0000 C   0  0
    5.1478   -0.7764    0.0000 N   0  0
    0.4152   -2.9932    0.0000 C   0  0
    2.5573   -1.7353    0.0000 N   0  0
    1.8350    0.2740    0.0000 C   0  0
    1.1375   -2.5282    0.0000 N   0  0
   -0.2947   -1.7561    0.0000 N   0  0
    4.3258   -0.8635    0.0000 C   0  0
   -0.3072   -0.1412    0.0000 C   0  0
    6.8250   -3.4167    0.0000 O   0  0
    2.5573   -2.5947    0.0000 C   0  0
    0.3985    0.2740    0.0000 C   0  0  2  0  0  0
    6.1317   -3.8152    0.0000 C   0  0
    2.5449   -0.1287    0.0000 C   0  0  2  0  0  0
    5.3097    0.0456    0.0000 C   0  0
    4.5998    0.4442    0.0000 C   0  0
   -0.2947   -2.5947    0.0000 C   0  0  2  0  0  0
   -0.3072   -0.9507    0.0000 C   0  0
    6.8250   -4.2220    0.0000 C   0  0
    3.2672    0.2947    0.0000 C   0  0
    1.8474   -2.9932    0.0000 C   0  0  2  0  0  0
    5.4094   -4.2387    0.0000 C   0  0
    0.4152   -3.8152    0.0000 O   0  0
   -1.0295    0.2574    0.0000 O   0  0
    1.8225    1.1167    0.0000 O   0  0
    3.2797   -2.9932    0.0000 O   0  0
    5.4094   -5.0440    0.0000 O   0  0
    5.6958   -1.3866    0.0000 O   0  0
    0.3985    1.0960    0.0000 C   0  0  2  0  0  0
   -1.0088   -1.3368    0.0000 C   0  0
    6.0321    0.4442    0.0000 C   0  0
    4.5998    1.2662    0.0000 C   0  0
   -1.0088   -2.9932    0.0000 C   0  0
    1.8432   -3.8152    0.0000 C   0  0
    4.6995   -3.8152    0.0000 C   0  0
   -0.3238    1.5028    0.0000 C   0  0
    1.1002    1.5152    0.0000 C   0  0
    5.6958   -2.2211    0.0000 C   0  0
    2.5573   -4.2387    0.0000 C   0  0
    3.9896   -4.2387    0.0000 C   0  0
   -1.7187   -1.7561    0.0000 C   0  0
    3.2797   -3.8152    0.0000 C   0  0
    6.0321    1.2828    0.0000 C   0  0
    5.3097    1.6896    0.0000 C   0  0
   -0.3321    2.3248    0.0000 C   0  0
   -1.7187   -2.5947    0.0000 C   0  0
    1.0807    0.7380    0.0000 H   0  0
    2.5970    0.6947    0.0000 H   0  0
   -0.2957   -3.4197    0.0000 H   0  0
    2.5337   -3.4510    0.0000 H   0  0
    0.3879    1.9209    0.0000 H   0  0
  2 21  1  0
  3  9  1  0
  4 18  1  0
  5 15  1  0
  6  1  1  0
  7 22  1  0
  8 19  1  0
  9  2  2  0
 10 13  1  0
 11 14  1  0
 12  5  1  0
 13  1  1  0
 14 23  1  0
 15  6  1  0
 16 17  1  0
 17  2  1  0
 18  8  1  0
 19 10  1  0
 20 14  1  0
 15 21  1  6
 22 12  1  0
 23 36  1  0
 24  4  2  0
 25 10  2  0
 26  6  2  0
 27 12  2  0
 28 23  2  0
 29  3  1  0
 13 30  1  6
 31  8  1  0
 32 16  2  0
 33 17  2  0
 18 34  1  1
 22 35  1  6
 36 41  1  0
 37 30  1  0
 30 38  1  6
 39 29  1  0
 40 35  1  0
 41 43  1  0
 42 31  1  0
 43 40  1  0
 44 45  2  0
 45 33  1  0
 46 37  1  0
 47 42  1  0
 16  3  1  0
  4  7  1  0
 34 47  1  0
 44 32  1  0
 20 11  1  0
 13 48  1  1
 15 49  1  1
 18 50  1  6
 22 51  1  1
 30 52  1  1
M  END

><pIC50 value against TTDS00095>
10

><pIC50 value against TTDR01156>
10

$$$$

          11280715372D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -0.3583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -0.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375    0.4625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3625    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -1.0292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4000   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9208    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4375   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6792   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4 13  2  0     0  0
  5  1  2  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10  8  2  0     0  0
 11  7  1  0     0  0
 12  9  2  0     0  0
 13 10  1  0     0  0
 14  1  1  0     0  0
 15 16  1  0     0  0
 16 19  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
  4 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.51427857351842

><pIC50 value against TTDR01156>
6.51427857351842

$$$$

          11280715372D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    5.4042   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9000   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7125   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1792   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 14  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15 10  2  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.56863623584101

><pIC50 value against TTDR01156>
6.56863623584101

$$$$

          11280715242D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    5.7000   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4125    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1250   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0083   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.1333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9875    0.1375    0.0000 C   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
   -0.0083   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.1000    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  6  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8 12  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 11  1  0     0  0
 15 10  2  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
 17 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.48148606012211

><pIC50 value against TTDR01156>
6.48148606012211

$$$$

          01230816042D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
   -3.1181    1.6209    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1193    0.7935    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4044    0.3806    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6880    0.7940    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6909    1.6245    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4062    2.0336    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8341    0.3816    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5466    0.7961    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2609    0.3848    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2620   -0.4410    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5428   -0.8540    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8314   -0.4403    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9779    2.0397    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2619    1.6299    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4510    2.0451    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2588    0.8049    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1670    1.6353    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8799    2.0505    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5959    1.6407    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3089    2.0558    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0249    1.6460    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7378    2.0612    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4538    1.6514    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7347    2.8862    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1667    2.0666    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1157   -0.8506    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1131   -1.6756    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3974   -2.0859    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.8263   -2.0903    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3948   -2.9109    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6842   -1.6711    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9684   -2.0814    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9710   -2.9053    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2561   -3.3155    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4580   -2.9007    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4528   -2.0714    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2627   -1.6650    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
 11 12  2  0     0  0
 23 25  1  0     0  0
 12  7  1  0     0  0
 12 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
  5 13  1  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 27 29  2  0     0  0
 13 14  1  0     0  0
 28 30  1  6     0  0
  2  7  1  0     0  0
 28 31  1  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  2  0     0  0
 14 16  2  0     0  0
 33 34  1  0     0  0
  7  8  2  0     0  0
 34 35  2  0     0  0
 15 17  1  0     0  0
 35 36  1  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.38827669199266

><pIC50 value against TTDR01156>
6.80687540164554

$$$$

  SciTegic01161211232D

 52 57  0  0  0  0            999 V2000
   15.9792  -23.2333    0.0000 C   0  0
   15.9792  -22.4083    0.0000 C   0  0
   15.1917  -23.4958    0.0000 N   0  0
   14.7125  -22.8208    0.0000 C   0  0
   15.1917  -22.1583    0.0000 O   0  0
   11.4125  -21.3958    0.0000 C   0  0  2  0  0  0
   11.0000  -22.1083    0.0000 O   0  0
   12.2375  -21.3958    0.0000 O   0  0
   11.4125  -22.8208    0.0000 C   0  0  1  0  0  0
   12.2375  -22.8208    0.0000 C   0  0
   11.0000  -20.6833    0.0000 C   0  0
   13.8875  -22.8208    0.0000 S   0  0
    8.9375  -18.5333    0.0000 C   0  0
   12.6500  -22.1083    0.0000 C   0  0  2  0  0  0
   11.0000  -23.5417    0.0000 C   0  0
   16.6417  -23.7208    0.0000 C   0  0
   16.6417  -21.9292    0.0000 C   0  0
    9.7625  -18.5333    0.0000 N   0  0
    4.8125  -18.5333    0.0000 C   0  0
    8.5250  -19.2542    0.0000 O   0  0
    3.9875  -18.5333    0.0000 O   0  0
   10.1750  -20.6833    0.0000 C   0  0
   11.4125  -19.9708    0.0000 C   0  0
   10.1750  -23.5417    0.0000 C   0  0
   11.4125  -24.2583    0.0000 C   0  0
    5.2250  -17.8208    0.0000 N   0  0
   10.1750  -19.2542    0.0000 C   0  0
   13.4750  -22.1083    0.0000 C   0  0
   11.0000  -19.2542    0.0000 C   0  0
    9.7625  -19.9708    0.0000 C   0  0
    9.7625  -24.2583    0.0000 C   0  0
   11.0000  -24.9708    0.0000 C   0  0
   10.1750  -24.9708    0.0000 C   0  0
    6.0500  -17.8208    0.0000 O   0  0
    8.9375  -25.6833    0.0000 O   0  0
    8.5250  -17.8208    0.0000 C   0  0
    5.2250  -19.2542    0.0000 C   0  0
    9.7625  -25.6833    0.0000 C   0  0
   16.5583  -21.1083    0.0000 C   0  0
   17.4000  -22.2667    0.0000 C   0  0
   16.5583  -24.5458    0.0000 C   0  0
   17.4000  -23.3833    0.0000 C   0  0
    7.7000  -17.8208    0.0000 C   0  0
    6.0500  -19.2542    0.0000 C   0  0
    6.4625  -18.5333    0.0000 C   0  0
    7.2875  -18.5333    0.0000 C   0  0
   18.0667  -21.7792    0.0000 C   0  0
   17.2292  -25.0292    0.0000 C   0  0
   18.0667  -23.8708    0.0000 C   0  0
   17.2292  -20.6208    0.0000 C   0  0
   17.9792  -20.9583    0.0000 C   0  0
   17.9792  -24.6958    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  3  2  0
  5  2  1  0
  6  8  1  0
  7  9  1  0
  8 14  1  0
  9 10  1  0
 10 14  1  0
  6 11  1  1
 12  4  1  0
 13 18  1  0
 14 28  1  1
  9 15  1  1
 16  1  1  0
 17  2  1  0
 18 27  1  0
 19 37  1  0
 20 13  2  0
 21 19  2  0
 22 11  1  0
 23 11  2  0
 24 15  2  0
 25 15  1  0
 26 19  1  0
 27 29  2  0
 28 12  1  0
 29 23  1  0
 30 22  2  0
 31 24  1  0
 32 25  2  0
 33 32  1  0
 34 26  1  0
 35 38  1  0
 36 13  1  0
 37 44  1  0
 38 33  1  0
 39 17  1  0
 40 17  2  0
 41 16  2  0
 42 16  1  0
 43 36  1  0
 44 45  1  0
 45 46  1  0
 46 43  1  0
 47 40  1  0
 48 41  1  0
 49 42  2  0
 50 39  2  0
 51 47  2  0
 52 49  1  0
  4  5  1  0
 48 52  2  0
 50 51  1  0
  6  7  1  0
 30 27  1  0
 31 33  2  0
M  END

><pIC50 value against TTDS00095>
7.55284196865778

><pIC50 value against TTDR01156>
7.3767507096021

$$$$

          11280714502D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    5.8042   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -4.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6 15  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14 18  1  0     0  0
 15 19  2  0     0  0
 16  4  1  0     0  0
 17 16  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20 11  1  0     0  0
 21  7  1  0     0  0
 22 12  1  0     0  0
 23 21  2  0     0  0
 24 22  2  0     0  0
  7 12  2  0     0  0
  6 14  2  0     0  0
 24 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.35654732351381

><pIC50 value against TTDR01156>
7.35654732351381

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
   -3.8723  -12.4375    0.0000 C   0  0
   -3.8734  -13.2648    0.0000 C   0  0
   -3.1586  -13.6777    0.0000 C   0  0
   -2.4422  -13.2644    0.0000 C   0  0
   -2.4450  -12.4338    0.0000 C   0  0
   -3.1604  -12.0247    0.0000 C   0  0
   -4.5868  -12.0251    0.0000 O   0  0
   -4.5870  -11.2001    0.0000 C   0  0
   -1.7321  -12.0186    0.0000 C   0  0
   -1.0161  -12.4284    0.0000 C   0  0
   -1.0130  -13.2534    0.0000 C   0  0
   -0.2970  -13.6632    0.0000 O   0  0
   -3.1588  -14.5027    0.0000 C   0  0
   -2.4444  -14.9154    0.0000 O   0  0
   -2.4446  -15.7404    0.0000 C   0  0
   -3.1596  -16.1484    0.0000 C   0  0
   -3.1602  -16.9726    0.0000 C   0  0
   -2.4453  -17.3861    0.0000 C   0  0
   -1.7283  -16.9693    0.0000 C   0  0
   -1.7313  -16.1465    0.0000 C   0  0
   -1.0188  -15.7305    0.0000 N   0  0
   -1.0228  -14.9055    0.0000 C   0  0
   -0.3104  -14.4896    0.0000 C   0  0  2  0  0  0
   -1.7393  -14.4965    0.0000 O   0  0
    0.4017  -14.9061    0.0000 C   0  0
    1.1186  -14.4977    0.0000 C   0  0
    1.8307  -14.9143    0.0000 C   0  0
    2.5475  -14.5059    0.0000 C   0  0
    3.2596  -14.9224    0.0000 C   0  0
    3.9764  -14.5140    0.0000 C   0  0
    4.6885  -14.9305    0.0000 N   0  0
    3.9811  -13.6890    0.0000 O   0  0
    5.4053  -14.5221    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 23 22  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  1
 23 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
7.49894073778225

><pIC50 value against TTDR01156>
6.80134291304558

$$$$

          03140815512D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.1518  -28.5231    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1506  -29.3508    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8636  -29.7637    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5830  -29.3502    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5798  -28.5191    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8616  -28.1103    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4370  -28.1112    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4355  -29.7623    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7216  -29.3487    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7229  -28.5243    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2923  -28.1031    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0088  -28.5121    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7213  -28.0959    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4336  -28.5077    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1456  -28.0923    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1420  -27.2664    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4203  -26.8576    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7114  -27.2753    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8538  -26.8494    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5709  -27.2575    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8486  -26.0244    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5761  -28.0824    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8644  -28.4949    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8692  -29.3192    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5869  -29.7281    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3011  -29.3065    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2928  -28.4837    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0024  -28.0629    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1589  -29.7394    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4033  -29.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8548  -30.0246    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2715  -30.7367    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0774  -30.5604    0.0000 S   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  7 10  1  0     0  0
 19 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
  5 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  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
  1  2  2  0     0  0
 27 28  1  0     0  0
 29 30  2  0     0  0
 13 14  2  0     0  0
  1  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 30 31  1  0     0  0
 31 32  2  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
 24 29  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.39794000867204

><pIC50 value against TTDR01156>
7.22184874961636

$$$$

          11280715322D 1   1.00000     0.00000     0

 36 36  0     1  0            999 V2000
    8.8542   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2667   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -3.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8417   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1417   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2875   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -3.0667    0.0000 C   0  0  1  0  0  0           0  0  0
   10.9875   -3.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5667   -0.5917    0.0000 C   0  0  2  0  0  0           0  0  0
   10.9792   -3.9000    0.0000 C   0  0  2  0  0  0           0  0  0
   10.2667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0000   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9917   -1.4250    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2625   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2917    0.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -3.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2667   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4250   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4250   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -1.4167    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6917   -4.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8417   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.0542    0.0000 S   0  0  0  0  0  0           0  0  0
   14.5667   -1.8542    0.0000 S   0  0  0  0  0  0           0  0  0
   13.1375   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8542   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4125   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9750   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10 13  1  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16 14  1  0     0  0
 17  2  2  0     0  0
 18  6  2  0     0  0
 19  5  2  0     0  0
 20  7  2  0     0  0
 21 13  2  0     0  0
 22  8  2  0     0  0
 16 23  1  6     0  0
 24 23  2  0     0  0
 11 25  1  6     0  0
 12 26  1  6     0  0
  9 27  1  1     0  0
 28 27  1  0     0  0
 29 32  1  0     0  0
 30 24  1  0     0  0
 31 22  1  0     0  0
 32 30  1  0     0  0
 33 26  1  0     0  0
 34 26  1  0     0  0
 35 25  1  0     0  0
 36 25  1  0     0  0
 12  2  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.79588001734407

><pIC50 value against TTDR01156>
8.4089353929735

$$$$

          11280715242D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    0.3917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2833    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1167   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    1.6833    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
    5.2625   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8375    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8125    1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 18  1  0     0  0
  8 13  1  0     0  0
  9  7  2  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 11  2  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16 15  1  0     0  0
 17  5  1  0     0  0
 18 21  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 20  2  0     0  0
 26 19  1  0     0  0
 27 25  1  0     0  0
  5  4  2  0     0  0
  8 12  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.92081875395237

><pIC50 value against TTDR01156>
7.92081875395237

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    5.3417   -3.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2500   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2125   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -5.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0125   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3667   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9375   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0625   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0417   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7875   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7792   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 20  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  4  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  1  1  0     0  0
 16 12  2  0     0  0
 17  7  2  0     0  0
 18 13  1  0     0  0
 19 16  1  0     0  0
 20 24  1  0     0  0
 21  8  2  0     0  0
 22 13  2  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 23  1  0     0  0
 26 21  1  0     0  0
 27 26  2  0     0  0
  4  5  2  0     0  0
 17 16  1  0     0  0
 22 27  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01156>
5

$$$$

          11280715202D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
    1.2917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0292    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -0.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    0.0292   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3833    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2875   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0500    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -7.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1167   -1.4667    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
    2.5292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6375    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958    3.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5500    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9  4  1  0     0  0
 10  7  2  0     0  0
 11 10  1  0     0  0
 12 22  1  0     0  0
 13 18  1  0     0  0
 14  8  2  0     0  0
 15  7  1  0     0  0
 16  9  2  0     0  0
 17 12  2  0     0  0
 18 15  2  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22 26  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 28  1  0     0  0
 27 25  1  0     0  0
 28 27  1  0     0  0
 29 21  1  0     0  0
 30 23  1  0     0  0
  3  6  2  0     0  0
 11 13  2  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.85387196432176

><pIC50 value against TTDR01156>
8.85387196432176

$$$$

  Mrv0541 04051115152D          

 21 22  0  0  0  0            999 V2000
    1.0745    0.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096   -3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    3.5334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -2.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    4.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    3.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3109   -0.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891   -3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8195   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    0.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    1.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    2.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1215    3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  0  0  0  0
 10  2  2  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  5  6  2  0  0  0  0
 21  8  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
 13 14  1  0  0  0  0
 18 14  1  0  0  0  0
 15  1  1  0  0  0  0
 15 14  2  0  0  0  0
 16  1  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  1  0  0  0
 21  3  1  0  0  0  0
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDR01156>
7

$$$$

  SciTegic01161211242D

 32 34  0  0  0  0            999 V2000
    9.4549   -2.4705    0.0000 C   0  0
    9.4530   -3.2949    0.0000 C   0  0
   10.1665   -3.7107    0.0000 C   0  0
   10.8864   -3.2946    0.0000 C   0  0
   10.8809   -2.4629    0.0000 C   0  0
   10.1679   -2.0592    0.0000 C   0  0
    8.7380   -2.0598    0.0000 O   0  0
    8.7361   -3.7098    0.0000 O   0  0
   11.5977   -2.0522    0.0000 C   0  0
   12.3087   -2.4619    0.0000 C   0  0
   13.0223   -2.0507    0.0000 C   0  0
   13.0223   -1.2246    0.0000 O   0  0
   14.4555   -2.0468    0.0000 C   0  0
   15.1696   -2.4614    0.0000 C   0  0
   15.8823   -2.0464    0.0000 C   0  0
   15.8825   -1.2195    0.0000 C   0  0
   15.1599   -0.8090    0.0000 C   0  0
   14.4505   -1.2263    0.0000 C   0  0
   16.5994   -0.8046    0.0000 C   0  0
   16.5994    0.0209    0.0000 O   0  0
    8.0209   -3.2943    0.0000 C   0  0
    7.3051   -3.7085    0.0000 C   0  0
    6.5944   -3.2903    0.0000 C   0  0
    5.8832   -3.7039    0.0000 C   0  0
    5.8820   -4.5303    0.0000 C   0  0
    6.5981   -4.9415    0.0000 C   0  0
    7.3104   -4.5297    0.0000 C   0  0
    8.0228   -2.4711    0.0000 C   0  0
    5.1708   -4.9414    0.0000 Br  0  0
   13.7400   -2.4575    0.0000 N   0  0
   17.3106   -1.2227    0.0000 N   0  0
   18.0255   -0.8110    0.0000 O   0  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
  8 21  1  0
  1  2  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
  3  4  2  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 27 22  1  0
  1  7  1  0
  7 28  1  0
  2  8  1  0
 25 29  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 19 31  1  0
 11 30  1  0
 30 13  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00095>
6.09691001300806

><pIC50 value against TTDR01156>
6.09691001300806

$$$$

  SciTegic05061116452D

  7  6  0  0  0  0            999 V2000
    0.1208    1.5917    0.0000 C   0  0
    0.8353    2.0042    0.0000 C   0  0
    1.5498    1.5917    0.0000 C   0  0
    2.2642    2.0042    0.0000 C   0  0
    2.9787    1.5917    0.0000 N   0  0
    2.2642    2.8292    0.0000 O   0  0
    3.6932    2.0042    0.0000 O   0  0
  3  4  1  0
  4  5  1  0
  2  3  1  0
  4  6  2  0
  1  2  1  0
  5  7  1  0
M  END

><pIC50 value against TTDS00095>
5.15490195998574

><pIC50 value against TTDR01156>
5.04575749056067

$$$$

          11280715142D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  7  1  0     0  0
  9 21  1  0     0  0
 10  2  2  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16  4  1  0     0  0
 17  5  2  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 16  2  0     0  0
 21 27  1  0     0  0
 22  8  2  0     0  0
 23 14  2  0     0  0
 24 19  2  0     0  0
 25 12  2  0     0  0
 26 15  1  0     0  0
 27 28  1  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 30 29  2  0     0  0
  4  6  2  0     0  0
 24 14  1  0     0  0
 23 20  1  0     0  0
 25 30  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.52287874528034

><pIC50 value against TTDR01156>
5.52287874528034

$$$$

          11280715292D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
   -1.0750    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750    0.9083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -1.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375    0.1000    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.5083    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375    0.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2208    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6 10  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10 14  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13  9  1  0     0  0
 14 15  1  0     0  0
 15 17  1  0     0  0
 16 13  1  0     0  0
 17 16  1  0     0  0
 18 12  2  0     0  0
 19 11  1  0     0  0
 20 18  1  0     0  0
 20 19  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.55284196865778

><pIC50 value against TTDR01156>
5.55284196865778

$$$$

  SciTegic01161211233D

 31 34  0  0  0  0            999 V2000
   10.7331   -6.4944    0.0000 C   0  0
   11.4495   -6.0810    0.0000 C   0  0
   11.4466   -5.2505    0.0000 C   0  0
   10.7313   -4.8414    0.0000 C   0  0
   10.0182   -6.0815    0.0000 C   0  0
   10.0195   -5.2526    0.0000 C   0  0
    9.2315   -4.9952    0.0000 N   0  0
    8.7432   -5.6651    0.0000 C   0  0
    9.2304   -6.3362    0.0000 N   0  0
   12.1596   -4.8353    0.0000 C   0  0
   12.8756   -5.2451    0.0000 C   0  0
   13.5885   -4.8299    0.0000 C   0  0
   14.3045   -5.2397    0.0000 N   0  0
   13.5854   -4.0049    0.0000 O   0  0
   15.0174   -4.8245    0.0000 O   0  0
    7.9182   -5.6639    0.0000 C   0  0
    7.5068   -4.9489    0.0000 C   0  0
    6.6818   -4.9477    0.0000 C   0  0
    6.2717   -4.2327    0.0000 C   0  0
    5.4475   -4.2311    0.0000 C   0  0
    5.0331   -4.9455    0.0000 C   0  0
    5.4490   -5.6630    0.0000 C   0  0
    6.2719   -5.6610    0.0000 C   0  0
    9.2024   -7.1607    0.0000 C   0  0
    9.9024   -7.5972    0.0000 C   0  0
    9.8745   -8.4217    0.0000 N   0  0
    9.1436   -8.8045    0.0000 C   0  0
    9.1138   -9.6253    0.0000 C   0  0
    9.8119  -10.0656    0.0000 C   0  0
   10.5417   -9.6789    0.0000 C   0  0
   10.5735   -8.8519    0.0000 C   0  0
 13 15  1  0
  3  4  2  0
  8 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  6  1  0
 20 21  2  0
  3 10  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 23 18  1  0
 10 11  2  0
  9 24  1  0
  1  2  2  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 26 27  1  0
  5  1  1  0
 12 13  1  0
  2  3  1  0
 12 14  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00095>
7.92081875395237

><pIC50 value against TTDR01156>
7.4089353929735

$$$$

  SciTegic10121214052D

 54 58  0  0  1  0            999 V2000
    5.0384   -0.5635    0.0000 N   0  0
   -0.1574    0.3687    0.0000 C   0  0
   -0.1492   -0.4641    0.0000 N   0  0
    1.2721    0.3936    0.0000 N   0  0
    4.1310    0.4185    0.0000 C   0  0
    0.5635   -1.6947    0.0000 C   0  0
    0.5511    0.7914    0.0000 C   0  0  1  0  0  0
    4.2305   -0.3895    0.0000 C   0  0
    2.7098   -0.4268    0.0000 N   0  0
    1.9806    0.8162    0.0000 C   0  0
    1.2803   -1.2845    0.0000 N   0  0
    2.7098   -1.2472    0.0000 C   0  0
   -0.1492   -1.2845    0.0000 C   0  0  1  0  0  0
    5.4445    0.1574    0.0000 C   0  0
    2.7015    0.4060    0.0000 C   0  0  2  0  0  0
    4.8893    0.7665    0.0000 C   0  0
    5.3947   -1.3094    0.0000 C   0  0
    3.4101    0.8287    0.0000 C   0  0
    1.9806   -1.6450    0.0000 C   0  0  2  0  0  0
    6.2151   -1.3715    0.0000 N   0  0
   -0.8784    0.7789    0.0000 O   0  0
    0.5635   -2.5275    0.0000 O   0  0
    1.9682    1.6366    0.0000 O   0  0
    3.4101   -1.6698    0.0000 O   0  0
    0.5387    1.6242    0.0000 C   0  0  2  0  0  0
    5.5439   -3.7457    0.0000 O   0  0
   -0.8701   -0.0415    0.0000 C   0  0
    5.5481   -2.9253    0.0000 C   0  0
    6.2442    0.3314    0.0000 C   0  0
    5.1337    1.5496    0.0000 C   0  0
   -0.8701   -1.6947    0.0000 C   0  0
    6.6295   -2.0925    0.0000 C   0  0
    6.7538   -0.7500    0.0000 C   0  0
    1.9682   -2.4778    0.0000 C   0  0
    6.2690   -2.5151    0.0000 C   0  0
    4.8354   -2.5151    0.0000 C   0  0
   -0.1823    2.0220    0.0000 C   0  0
    1.2472    2.0344    0.0000 C   0  0
    2.6767   -2.8880    0.0000 C   0  0
   -1.5786   -0.4641    0.0000 C   0  0
    4.1186   -2.9004    0.0000 C   0  0
    3.4101   -2.4902    0.0000 C   0  0
    5.9210    1.7361    0.0000 C   0  0
    6.4928    1.1270    0.0000 C   0  0
    7.5121   -1.0856    0.0000 C   0  0
    7.4375   -1.9060    0.0000 C   0  0
    6.9776   -2.9377    0.0000 C   0  0
   -1.5786   -1.2845    0.0000 C   0  0
   -0.1947    2.8424    0.0000 C   0  0
    1.0879    1.4941    0.0000 H   0  0
   -0.3800   -2.1435    0.0000 H   0  0
    3.0222    1.3609    0.0000 H   0  0
    2.5358   -2.3661    0.0000 H   0  0
    0.4382    2.5202    0.0000 H   0  0
  2  7  1  0
  3  2  1  0
  4 10  1  0
  5  8  2  0
  6 11  1  0
  7  4  1  0
  8  1  1  0
  9 15  1  0
 10 15  1  0
 11 19  1  0
 12  9  1  0
 13  3  1  0
 14  1  1  0
 15 18  1  6
 16 14  2  0
 17  1  1  0
 18  5  1  0
 19 12  1  0
 20 17  1  0
 21  2  2  0
 22  6  2  0
 23 10  2  0
 24 12  2  0
  7 25  1  6
 26 28  2  0
 27  3  1  0
 28 36  1  0
 29 14  1  0
 30 16  1  0
 13 31  1  1
 32 20  1  0
 33 20  1  0
 19 34  1  6
 35 28  1  0
 36 41  1  0
 37 25  1  0
 25 38  1  6
 39 34  1  0
 40 27  1  0
 41 42  1  0
 42 39  1  0
 43 44  1  0
 44 29  2  0
 45 33  1  0
 46 32  1  0
 47 35  1  0
 48 40  1  0
 49 37  1  0
 16  5  1  0
 46 45  1  0
 43 30  2  0
  6 13  1  0
 48 31  1  0
  7 50  1  1
 13 51  1  6
 15 52  1  1
 19 53  1  1
 25 54  1  1
M  END

><pIC50 value against TTDS00095>
9.69897000433602

><pIC50 value against TTDR01156>
9.69897000433602

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    2.4375   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    1.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0250   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667    0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -4.1667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4500    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -5.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0375    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    2.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6875    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  7  1  0     0  0
  7  5  2  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13 14  2  0     0  0
 14  5  1  0     0  0
 15 20  1  0     0  0
 16  4  1  0     0  0
 17  6  2  0     0  0
 18 12  1  0     0  0
 19 11  2  0     0  0
 20 23  1  0     0  0
 21 16  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 17  1  0     0  0
 25 19  1  0     0  0
 11  6  1  0     0  0
 25 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.0268721464003

><pIC50 value against TTDR01156>
8.0268721464003

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    2.4166   -1.0699    0.0000 N   0  0
    5.2545   -1.0328    0.0000 C   0  0
    6.4070   -1.7019    0.0000 N   0  0
    1.6978   -3.9202    0.0000 C   0  0
    3.8335   -2.6561    0.0000 N   0  0
    3.1023   -0.6485    0.0000 C   0  0
    2.4166   -3.4494    0.0000 N   0  0
    0.9832   -2.6809    0.0000 N   0  0
    5.5890   -1.7887    0.0000 C   0  0
    0.9832   -1.0823    0.0000 C   0  0
    3.8335   -3.5071    0.0000 C   0  0
    1.6771   -0.6692    0.0000 C   0  0  2  0  0  0
    3.8211   -1.0534    0.0000 C   0  0  2  0  0  0
    6.5722   -0.9047    0.0000 C   0  0
    5.8617   -0.4998    0.0000 C   0  0
    0.9832   -3.5071    0.0000 C   0  0  2  0  0  0
    0.9832   -1.8837    0.0000 C   0  0
    4.5356   -0.6362    0.0000 C   0  0
    3.1229   -3.9202    0.0000 C   0  0  2  0  0  0
    1.6978   -4.7381    0.0000 O   0  0
    6.6714   -5.1553    0.0000 C   0  0
    0.2644   -0.6816    0.0000 O   0  0
    3.1023    0.1693    0.0000 O   0  0
    4.5398   -3.9202    0.0000 O   0  0
    6.6590   -5.9526    0.0000 O   0  0
    6.9564   -2.3216    0.0000 O   0  0
    1.6771    0.1570    0.0000 C   0  0  2  0  0  0
    5.9608   -4.7381    0.0000 N   0  0
    0.2768   -2.2679    0.0000 C   0  0
    7.2910   -0.4998    0.0000 C   0  0
    5.8617    0.3305    0.0000 C   0  0
    0.2768   -3.9078    0.0000 C   0  0
    3.1147   -4.7381    0.0000 C   0  0
    7.3654   -4.7505    0.0000 C   0  0
    5.2545   -5.1553    0.0000 C   0  0
    0.9666    0.5535    0.0000 C   0  0
    2.3836    0.5700    0.0000 C   0  0
    6.9440   -3.1395    0.0000 C   0  0
    3.8335   -5.1553    0.0000 C   0  0
    4.5398   -4.7381    0.0000 C   0  0
   -0.4544   -2.6809    0.0000 C   0  0
    7.2910    0.3305    0.0000 C   0  0
    6.5722    0.7518    0.0000 C   0  0
    0.9542    1.3838    0.0000 C   0  0
   -0.4544   -3.5071    0.0000 C   0  0
    2.3596   -0.2057    0.0000 H   0  0
    3.8741   -0.2301    0.0000 H   0  0
    0.9798   -4.3321    0.0000 H   0  0
    3.8095   -4.3777    0.0000 H   0  0
    1.6689    0.9819    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 28  1  0
 22 10  2  0
 23  6  2  0
 24 11  2  0
 25 21  2  0
 26  3  1  0
 12 27  1  6
 28 35  1  0
 29  8  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 21  1  0
 35 40  1  0
 36 27  1  0
 27 37  1  6
 38 26  1  0
 39 33  1  0
 40 39  1  0
 41 29  1  0
 42 43  2  0
 43 31  1  0
 44 36  1  0
 45 41  1  0
 14  3  1  0
  4  7  1  0
 32 45  1  0
 42 30  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 27 50  1  1
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDR01156>
5.69897000433602

$$$$

          11280714462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    4.6042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6000   -3.9042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9417   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8917   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167   -1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0375   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  2  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  6  2  0     0  0
 10  9  1  0     0  0
 11  8  2  0     0  0
 12 10  2  0     0  0
 13  7  2  0     0  0
 14 10  1  0     0  0
 15 11  1  0     0  0
 16  2  1  0     0  0
 17 14  1  0     0  0
 18 15  2  0     0  0
 19 15  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 20  1  0     0  0
  3  2  1  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6

><pIC50 value against TTDR01156>
6

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    0.7580   -1.2220    0.0000 N   0  0
    3.6038   -1.1847    0.0000 C   0  0
    4.7513   -1.8558    0.0000 N   0  0
    0.0373   -4.0802    0.0000 C   0  0
    2.1789   -2.8127    0.0000 N   0  0
    1.4581   -0.7995    0.0000 C   0  0
    0.7580   -3.6080    0.0000 N   0  0
   -0.6669   -2.8458    0.0000 N   0  0
    3.9311   -1.9428    0.0000 C   0  0
   -0.6835   -1.2345    0.0000 C   0  0
    2.1789   -3.6660    0.0000 C   0  0
    0.0166   -0.8202    0.0000 C   0  0  2  0  0  0
    2.1623   -1.2054    0.0000 C   0  0  2  0  0  0
    4.9253   -1.0563    0.0000 C   0  0
    4.2169   -0.6504    0.0000 C   0  0
   -0.6669   -3.6660    0.0000 C   0  0  2  0  0  0
   -0.6835   -2.0422    0.0000 C   0  0
    2.8831   -0.7871    0.0000 C   0  0
    1.4706   -4.0802    0.0000 C   0  0  2  0  0  0
    0.0373   -4.9004    0.0000 O   0  0
   -1.4043   -0.8326    0.0000 O   0  0
    1.4415    0.0207    0.0000 O   0  0
    2.8997   -4.0802    0.0000 O   0  0
    4.3164   -4.9004    0.0000 C   0  0
    4.3164   -4.1009    0.0000 O   0  0
    5.3105   -2.4772    0.0000 O   0  0
    0.0166    0.0083    0.0000 C   0  0  2  0  0  0
   -1.3877   -2.4274    0.0000 C   0  0
    5.0247   -5.3188    0.0000 O   0  0
    5.6460   -0.6504    0.0000 C   0  0
    4.2169    0.1822    0.0000 C   0  0
   -1.3877   -4.0678    0.0000 C   0  0
    1.4581   -4.9004    0.0000 C   0  0
    3.6038   -5.3188    0.0000 C   0  0
   -0.7042    0.4059    0.0000 C   0  0
    0.7249    0.4225    0.0000 C   0  0
    5.3105   -3.2973    0.0000 C   0  0
    5.7455   -4.9004    0.0000 C   0  0
    2.8997   -4.9004    0.0000 C   0  0
    2.1789   -5.3188    0.0000 C   0  0
   -2.1084   -2.8458    0.0000 C   0  0
    5.6460    0.1822    0.0000 C   0  0
    4.9253    0.6047    0.0000 C   0  0
   -0.7042    1.2385    0.0000 C   0  0
   -2.1084   -3.6660    0.0000 C   0  0
    0.6988   -0.3563    0.0000 H   0  0
    2.2199   -0.3824    0.0000 H   0  0
   -0.6765   -4.4909    0.0000 H   0  0
    2.1548   -4.5412    0.0000 H   0  0
    0.0063    0.8332    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25 24  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 24  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 39  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 29  1  0
 39 40  1  0
 40 33  1  0
 41 28  1  0
 42 43  2  0
 43 31  1  0
 44 35  1  0
 45 41  1  0
 14  3  1  0
  4  7  1  0
 32 45  1  0
 42 30  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 27 50  1  1
M  END

><pIC50 value against TTDS00095>
7.13076828026902

><pIC50 value against TTDR01156>
7.13076828026902

$$$$

          11280715202D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    1.2917   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0292    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167   -0.7125    0.0000 S   0  0  0  0  0  0           0  0  0
    0.0292   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6333    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708    1.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3542   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2875   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -7.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1167   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0500    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3833    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9 19  1  0     0  0
 10  3  1  0     0  0
 11  7  2  0     0  0
 12 17  1  0     0  0
 13  8  2  0     0  0
 14  9  2  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 21  2  0     0  0
 18 20  1  0     0  0
 19 24  1  0     0  0
 20 10  2  0     0  0
 21 10  1  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24 26  1  0     0  0
 25 23  1  0     0  0
 26 25  1  0     0  0
  3  6  2  0     0  0
 18 12  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.36653154442041

><pIC50 value against TTDR01156>
8.36653154442041

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.4083    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375    1.2958    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1250    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4000    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292    1.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7292    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4417    0.7333    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1625    1.1458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6958   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4083   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7  1  1  0     0  0
  8 17  1  0     0  0
  9  3  2  0     0  0
 10  8  2  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 16  1  0     0  0
 16  5  2  0     0  0
 17 19  1  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
  4  6  1  0     0  0
 14 15  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.09528445472132

><pIC50 value against TTDR01156>
7.09528445472132

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
    0.7023   -0.4823    0.0000 N   0  0
    3.5454   -0.4485    0.0000 C   0  0
    4.7004   -1.1169    0.0000 N   0  0
   -0.0084   -3.3296    0.0000 C   0  0
    2.1366   -2.0731    0.0000 N   0  0
    1.4004   -0.0635    0.0000 C   0  0
    0.7023   -2.8600    0.0000 N   0  0
   -0.7319   -2.1069    0.0000 N   0  0
    3.8838   -1.1973    0.0000 C   0  0
   -0.7446   -0.4993    0.0000 C   0  0
    2.1366   -2.9319    0.0000 C   0  0
   -0.0254   -0.0804    0.0000 C   0  0  2  0  0  0
    2.1196   -0.4612    0.0000 C   0  0  2  0  0  0
    4.8738   -0.3089    0.0000 C   0  0
    4.1631    0.1015    0.0000 C   0  0
   -0.7319   -2.9235    0.0000 C   0  0  2  0  0  0
   -0.7319   -1.2989    0.0000 C   0  0
    2.8304   -0.0423    0.0000 C   0  0
    1.4131   -3.3296    0.0000 C   0  0  2  0  0  0
   -0.0211   -4.1673    0.0000 O   0  0
   -1.4596   -0.0804    0.0000 O   0  0
    1.3877    0.7573    0.0000 O   0  0
    2.8473   -3.3296    0.0000 O   0  0
    4.9754   -4.5735    0.0000 C   0  0
    5.2589   -1.7388    0.0000 O   0  0
    4.9754   -5.4069    0.0000 C   0  0
   -0.0338    0.7573    0.0000 C   0  0  2  0  0  0
   -1.4427   -1.6881    0.0000 C   0  0
    5.5889    0.1015    0.0000 C   0  0
    4.1631    0.9265    0.0000 C   0  0
   -1.4427   -3.3296    0.0000 C   0  0
    1.4131   -4.1673    0.0000 C   0  0
    5.6904   -4.1673    0.0000 C   0  0
    4.2646   -4.1673    0.0000 C   0  0
   -0.7573    1.1550    0.0000 C   0  0
    0.6770    1.1761    0.0000 C   0  0
    5.2546   -2.5554    0.0000 C   0  0
    2.1239   -4.5735    0.0000 C   0  0
    3.5454   -4.5735    0.0000 C   0  0
   -2.1534   -2.1069    0.0000 C   0  0
    2.8431   -4.1673    0.0000 C   0  0
    6.3758   -4.5565    0.0000 C   0  0
    5.5889    0.9265    0.0000 C   0  0
    4.8738    1.3454    0.0000 C   0  0
   -0.7615    1.9927    0.0000 C   0  0
   -2.1534   -2.9235    0.0000 C   0  0
    0.6522    0.3902    0.0000 H   0  0
    2.1683    0.3624    0.0000 H   0  0
   -0.7288   -3.7485    0.0000 H   0  0
    2.1013   -3.7847    0.0000 H   0  0
   -0.0461    1.5822    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24 34  1  0
 25  3  1  0
 26 24  2  0
 12 27  1  6
 28  8  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 24  1  0
 34 39  1  0
 35 27  1  0
 27 36  1  6
 37 25  1  0
 38 32  1  0
 39 41  1  0
 40 28  1  0
 41 38  1  0
 42 33  1  0
 43 44  2  0
 44 30  1  0
 45 35  1  0
 46 40  1  0
 14  3  1  0
  4  7  1  0
 31 46  1  0
 43 29  1  0
 12 47  1  1
 13 48  1  1
 16 49  1  6
 19 50  1  1
 27 51  1  1
M  END

><pIC50 value against TTDS00095>
5.83863199776503

><pIC50 value against TTDR01156>
5.83863199776503

$$$$

          11280715302D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -3.0083   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8833   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1958   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6333   -1.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5167   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2708   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0333   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708   -1.5292    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  7  1  0     0  0
  6  4  2  0     0  0
  7  8  2  0     0  0
  8 12  1  0     0  0
  9  5  2  0     0  0
 10  5  1  0     0  0
 11 13  1  0     0  0
 12 15  2  0     0  0
 13  1  1  0     0  0
 14 21  1  0     0  0
 15 19  1  0     0  0
 16 18  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 14  2  0     0  0
 20  4  1  0     0  0
 21 11  1  0     0  0
 22  6  1  0     0  0
 23 20  2  0     0  0
 24 23  1  0     0  0
  6  2  1  0     0  0
 22 24  2  0     0  0
 16 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.22914798835786

><pIC50 value against TTDR01156>
7.22914798835786

$$$$

          11280715482D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.6417   -4.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6417   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -5.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2250   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3625   -5.4417    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4958   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2083   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -5.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  5  2  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16  9  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
 23 21  1  0     0  0
  3  4  2  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.88605664769316

><pIC50 value against TTDR01156>
6.88605664769316

$$$$

          11280715532D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
   11.3833   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3833   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0954   -7.6000    0.0000 N   0  0  3  0  0  0           0  0  0
   12.8074   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8074   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0954   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5230   -5.9563    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2363   -6.3709    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9520   -5.9604    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6669   -6.3742    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9561   -5.1346    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3818   -5.9624    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5212   -7.6052    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0954   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3809   -8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6677   -8.4206    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9537   -8.8324    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9533   -9.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6728  -10.0706    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3838   -9.6564    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0940  -10.0649    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8069   -9.6497    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2403  -10.0697    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2414  -10.8947    0.0000 C   0  0  0  0  0  0           0  0  0
 10 12  1  0     0  0
  5  6  2  0     0  0
  4 13  2  0     0  0
  3 14  1  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 15 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  1  6  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  3  4  1  0     0  0
  9 10  1  0     0  0
 21 22  1  0     0  0
 20 21  1  0     0  0
  9 11  2  0     0  0
  4  5  1  0     0  0
 23 24  1  0     0  0
 18 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.30102999566398

><pIC50 value against TTDR01156>
6.30102999566398

$$$$

          11280715302D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.0792   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417    0.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1667   -0.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8042   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3625   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -2.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125    1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4000    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9 14  2  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16 19  1  0     0  0
 17  1  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
 15  9  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.27572413039921

><pIC50 value against TTDR01156>
6.27572413039921

$$$$

  SciTegic10121214052D

 49 52  0  0  1  0            999 V2000
    2.4754   -0.6883    0.0000 N   0  0
    5.3240   -0.6759    0.0000 C   0  0
    6.4808   -1.3434    0.0000 N   0  0
    1.7539   -3.5576    0.0000 C   0  0
    3.8976   -2.3012    0.0000 N   0  0
    3.1637   -0.2903    0.0000 C   0  0
    2.4754   -3.0891    0.0000 N   0  0
    1.0366   -2.3179    0.0000 N   0  0
    5.6598   -1.4305    0.0000 C   0  0
    1.0325   -0.7090    0.0000 C   0  0
    3.8976   -3.1513    0.0000 C   0  0
    1.7332   -0.2903    0.0000 C   0  0  2  0  0  0
    3.8810   -0.6883    0.0000 C   0  0  2  0  0  0
    6.6467   -0.5224    0.0000 C   0  0
    5.9335   -0.1161    0.0000 C   0  0
    1.0366   -3.1513    0.0000 C   0  0  2  0  0  0
    1.0325   -1.5093    0.0000 C   0  0
    4.6025   -0.2737    0.0000 C   0  0
    3.1844   -3.5576    0.0000 C   0  0  2  0  0  0
    1.7539   -4.3786    0.0000 O   0  0
    0.3152   -0.3027    0.0000 O   0  0
    6.0330   -4.3786    0.0000 C   0  0
    3.1637    0.5473    0.0000 O   0  0
    4.6067   -3.5576    0.0000 O   0  0
    6.0247   -3.5742    0.0000 O   0  0
    7.0323   -1.9447    0.0000 O   0  0
    1.7332    0.5307    0.0000 C   0  0  2  0  0  0
    0.3276   -1.8949    0.0000 C   0  0
    6.7462   -4.7933    0.0000 O   0  0
    7.3682   -0.1161    0.0000 C   0  0
    5.9335    0.7049    0.0000 C   0  0
    0.3276   -3.5576    0.0000 C   0  0
    3.1762   -4.3786    0.0000 C   0  0
    5.3240   -4.7933    0.0000 C   0  0
    1.0118    0.9329    0.0000 C   0  0
    2.4423    0.9536    0.0000 C   0  0
    7.0199   -2.7864    0.0000 C   0  0
    4.6067   -4.3786    0.0000 C   0  0
    3.8976   -4.7933    0.0000 C   0  0
   -0.3856   -2.3179    0.0000 C   0  0
    6.6467    1.1195    0.0000 C   0  0
    7.3682    0.7173    0.0000 C   0  0
    1.0076    1.7539    0.0000 C   0  0
   -0.3856   -3.1513    0.0000 C   0  0
    2.4154    0.1736    0.0000 H   0  0
    3.9389    0.1347    0.0000 H   0  0
    1.0387   -3.9763    0.0000 H   0  0
    3.8696   -4.0171    0.0000 H   0  0
    1.7212    1.3556    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 34  1  0
 23  6  2  0
 24 11  2  0
 25 22  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 22  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 38  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 39  1  0
 39 33  1  0
 40 28  1  0
 41 31  1  0
 42 41  2  0
 43 35  1  0
 44 40  1  0
 14  3  1  0
  4  7  1  0
 32 44  1  0
 42 30  1  0
 12 45  1  1
 13 46  1  1
 16 47  1  6
 19 48  1  1
 27 49  1  1
M  END

><pIC50 value against TTDS00095>
6.54975089168064

><pIC50 value against TTDR01156>
6.54975089168064

$$$$

  SciTegic04151115542D

 28 29  0  0  0  0            999 V2000
    7.9027   -6.8125    0.0000 C   0  0
    7.9016   -7.6398    0.0000 C   0  0
    8.6164   -8.0527    0.0000 C   0  0
    9.3328   -7.6394    0.0000 C   0  0
    8.6146   -6.3997    0.0000 C   0  0
    8.6121   -5.5747    0.0000 O   0  0
    7.8964   -5.1643    0.0000 C   0  0
    7.8940   -4.3393    0.0000 C   0  0
    8.6072   -3.9247    0.0000 C   0  0
    9.3303   -6.8101    0.0000 C   0  0
    9.3229   -4.3351    0.0000 C   0  0
   10.0435   -6.3954    0.0000 N   0  0
   10.7592   -6.8057    0.0000 C   0  0
   11.4724   -6.3911    0.0000 C   0  0
   10.7617   -7.6307    0.0000 O   0  0
   12.1882   -6.8014    0.0000 C   0  0
   11.4699   -5.5661    0.0000 O   0  0
   10.7542   -5.1557    0.0000 C   0  0
   10.0410   -5.5704    0.0000 C   0  0
    9.3253   -5.1601    0.0000 C   0  0
   12.9014   -6.3867    0.0000 C   0  0
   13.6171   -6.7971    0.0000 C   0  0
   14.3303   -6.3824    0.0000 C   0  0
   15.0460   -6.7927    0.0000 C   0  0
   15.7592   -6.3781    0.0000 C   0  0
   16.4750   -6.7884    0.0000 N   0  0
   15.7567   -5.5531    0.0000 O   0  0
   17.1882   -6.3737    0.0000 O   0  0
  5  6  1  0
 13 14  1  0
  1  2  2  0
 13 15  2  0
  6  7  1  0
 14 16  1  0
  3  4  2  0
 14 17  1  0
  7  8  1  0
 17 18  1  0
  4 10  1  0
 18 19  1  0
  8  9  1  0
 19 20  1  0
 16 21  1  0
 10  5  2  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
 11 20  1  0
 23 24  1  0
  5  1  1  0
 24 25  1  0
 10 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
M  END

><pIC50 value against TTDS00095>
6.35753547975788

><pIC50 value against TTDR01156>
5.81247927916354

$$$$

          02180811102D 1   1.00000     0.00000     0

 56 60  0     1  0            999 V2000
   -3.9139   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9151   -3.7398    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2003   -4.1527    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2021   -2.4997    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4867   -2.9088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4859   -3.7357    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7706   -4.1466    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0556   -3.7319    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0604   -2.9019    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7763   -2.4947    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3395   -4.1416    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3733   -3.7263    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0894   -4.1360    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0879   -4.9594    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8032   -5.3691    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5170   -4.9537    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5111   -4.1245    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7953   -3.7186    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2336   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2379   -6.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9459   -4.9463    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -5.3550    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3748   -4.9388    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0915   -5.3476    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8038   -4.9314    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5204   -5.3401    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7995   -4.1064    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2327   -4.9239    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9493   -5.3327    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6285   -2.5001    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1984   -4.9777    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6668   -6.1800    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9565   -6.5982    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3855   -6.5907    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6616   -4.9165    0.0000 S   0  0  0  0  0  0           0  0  0
   10.3782   -5.3252    0.0000 S   0  0  0  0  0  0           0  0  0
   11.0905   -4.9090    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8071   -5.3178    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5195   -4.9016    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2361   -5.3103    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9484   -4.8941    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6650   -5.3029    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3773   -4.8866    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0939   -5.2954    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3730   -4.0617    0.0000 O   0  0  0  0  0  0           0  0  0
   16.8062   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5614   -5.2057    0.0000 S   0  0  0  0  0  0           0  0  0
   18.1102   -4.5897    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6940   -3.8773    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8879   -4.0532    0.0000 N   0  0  0  0  0  0           0  0  0
   18.9311   -4.6716    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2664   -5.4258    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0865   -5.5080    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5688   -4.8376    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2252   -4.0829    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4061   -4.0043    0.0000 C   0  0  0  0  0  0           0  0  0
 25 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
  1 30  1  0     0  0
  6  7  1  4     0  0
  3 31  2  0     0  0
 14 15  1  0     0  0
 22 32  1  1     0  0
  1  2  2  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 32 34  2  0     0  0
  7  8  2  0     0  0
 29 35  1  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
  5  4  2  0     0  0
 36 37  1  0     0  0
 17 18  2  0     0  0
 37 38  1  0     0  0
 18 13  1  0     0  0
 38 39  1  0     0  0
  8  9  1  0     0  0
 39 40  1  0     0  0
 16 19  1  0     0  0
 40 41  1  0     0  0
  4  1  1  0     0  0
 41 42  1  0     0  0
 19 20  2  0     0  0
 42 43  1  0     0  0
  9 10  2  0     0  0
 43 44  1  0     0  0
 19 21  1  0     0  0
 43 45  2  0     0  0
 10  5  1  0     0  0
 44 46  1  0     0  0
 46 47  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 47 48  1  0     0  0
 48 49  2  0     0  0
 49 50  1  0     0  0
 50 46  2  0     0  0
 23 24  1  0     0  0
 48 51  1  0     0  0
  2  3  1  0     0  0
 51 52  2  0     0  0
 24 25  1  0     0  0
 52 53  1  0     0  0
 11 12  1  0     0  0
 53 54  2  0     0  0
 25 26  1  0     0  0
 54 55  1  0     0  0
  5  6  1  0     0  0
 55 56  2  0     0  0
 56 51  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.56863623584101

><pIC50 value against TTDR01156>
6.56863623584101

$$$$

          11280715552D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.6083   -1.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6083   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8958   -2.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8958   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6083   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8958   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3250   -2.6125    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5292   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6083   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5292   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -2.6208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8958   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2417   -3.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2417   -4.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5250   -5.0833    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  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7 15  1  0     0  0
  8  5  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  7  1  0     0  0
 13 10  1  0     0  0
 14 12  1  0     0  0
 15 19  1  0     0  0
 16  9  1  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 22  1  0     0  0
  4  6  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.74472749489669

><pIC50 value against TTDR01156>
7.74472749489669

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.5625   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7042   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6792    1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4167   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 17  1  0     0  0
  8  4  1  0     0  0
  9  6  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16 15  2  0     0  0
 17 21  1  0     0  0
 18  8  2  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
  4  5  2  0     0  0
 16 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.50863830616573

><pIC50 value against TTDR01156>
8.50863830616573

$$$$

          11280714502D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    4.3625   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6500   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -0.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6625   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3792   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -3.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7917   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5 16  2  0     0  0
  6 13  2  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  4  2  0     0  0
 12 10  2  0     0  0
 13 11  1  0     0  0
 14  6  1  0     0  0
 15 19  2  0     0  0
 16 20  1  0     0  0
 17  3  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 18  2  0     0  0
 21  9  1  0     0  0
 22 14  2  0     0  0
 23 14  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
  6 12  1  0     0  0
  5 15  1  0     0  0
 25 26  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.61978875828839

><pIC50 value against TTDR01156>
6.61978875828839

$$$$

  SciTegic10121214052D

 47 49  0  0  1  0            999 V2000
    0.0913    0.3691    0.0000 C   0  0
    0.1037   -0.4645    0.0000 N   0  0
    1.5221    0.3940    0.0000 N   0  0
    0.8129   -1.6963    0.0000 C   0  0
    0.8005    0.7921    0.0000 C   0  0  1  0  0  0
    1.5346   -1.2857    0.0000 N   0  0
    2.9654   -0.4272    0.0000 N   0  0
    2.2314    0.8170    0.0000 C   0  0
    2.9654   -1.2484    0.0000 C   0  0
    0.1037   -1.2857    0.0000 C   0  0  1  0  0  0
    2.9406    0.4064    0.0000 C   0  0  2  0  0  0
    2.2314   -1.6466    0.0000 C   0  0  2  0  0  0
   -0.6304    0.7797    0.0000 O   0  0
    0.8129   -2.5300    0.0000 O   0  0
    2.2189    1.6382    0.0000 O   0  0
    3.6622   -1.6714    0.0000 O   0  0
    0.7880    1.6258    0.0000 C   0  0  2  0  0  0
    5.8023   -3.7493    0.0000 O   0  0
   -0.6179   -0.0539    0.0000 C   0  0
    3.6622    0.8295    0.0000 C   0  0
    5.8023   -2.9281    0.0000 C   0  0
    4.3839    0.4189    0.0000 C   0  0
    5.0931    0.8419    0.0000 O   0  0
    5.8147    0.4562    0.0000 C   0  0
   -0.6179   -1.6963    0.0000 C   0  0
    2.2189   -2.4802    0.0000 C   0  0
    6.5239   -2.5175    0.0000 C   0  0
    5.0931   -2.5175    0.0000 C   0  0
    0.0664    2.0239    0.0000 C   0  0
    1.4973    2.0364    0.0000 C   0  0
    5.8272   -0.3774    0.0000 C   0  0
    6.5239    0.8792    0.0000 C   0  0
    2.9406   -2.8908    0.0000 C   0  0
   -1.3271   -0.4645    0.0000 C   0  0
    4.3714   -2.9032    0.0000 C   0  0
    3.6622   -2.4926    0.0000 C   0  0
    7.2332   -2.9406    0.0000 C   0  0
   -1.3271   -1.2857    0.0000 C   0  0
    0.0539    2.8451    0.0000 C   0  0
    7.2456    0.4811    0.0000 C   0  0
    6.5488   -0.7756    0.0000 C   0  0
    7.2580   -0.3526    0.0000 C   0  0
    0.1103    1.2440    0.0000 H   0  0
    0.1006   -2.1107    0.0000 H   0  0
    2.9986    1.2294    0.0000 H   0  0
    2.7601   -2.2799    0.0000 H   0  0
    0.7795    2.4508    0.0000 H   0  0
  2  1  1  0
  3  5  1  0
  4 10  1  0
  5  1  1  0
  6  4  1  0
  7 11  1  0
  8  3  1  0
  9  7  1  0
 10  2  1  0
 11  8  1  0
 12  6  1  0
 13  1  2  0
 14  4  2  0
 15  8  2  0
 16  9  2  0
  5 17  1  6
 18 21  2  0
 19  2  1  0
 11 20  1  6
 21 28  1  0
 22 20  1  0
 23 22  1  0
 24 23  1  0
 10 25  1  1
 12 26  1  6
 27 21  1  0
 28 35  1  0
 29 17  1  0
 17 30  1  6
 31 24  2  0
 32 24  1  0
 33 26  1  0
 34 19  1  0
 35 36  1  0
 36 33  1  0
 37 27  1  0
 38 34  1  0
 39 29  1  0
 40 32  2  0
 41 31  1  0
 42 40  1  0
 38 25  1  0
  9 12  1  0
 41 42  2  0
  5 43  1  1
 10 44  1  6
 11 45  1  1
 12 46  1  1
 17 47  1  1
M  END

><pIC50 value against TTDS00095>
7.46852108295774

><pIC50 value against TTDR01156>
7.46852108295774

$$$$

  SciTegic06141115222D

 20 20  0  0  0  0            999 V2000
    2.2695   -6.7308    0.0000 C   0  0
    2.2700   -5.9024    0.0000 C   0  0
    2.9878   -5.4838    0.0000 C   0  0
    2.9819   -4.6537    0.0000 C   0  0
    3.6998   -4.2350    0.0000 C   0  0
    3.6980   -3.4026    0.0000 C   0  0
    1.5517   -7.1495    0.0000 O   0  0
    2.9932   -7.1423    0.0000 N   0  0
    4.4158   -2.9839    0.0000 S   0  3
    5.1355   -3.3977    0.0000 C   0  0
    5.1412   -4.2277    0.0000 C   0  0
    5.8586   -4.6373    0.0000 C   0  0
    6.5765   -4.2188    0.0000 C   0  0
    6.5770   -3.3903    0.0000 C   0  0
    5.8534   -2.9789    0.0000 C   0  0
    2.9953   -7.9748    0.0000 O   0  0
    4.4132   -2.1575    0.0000 O   0  5
    7.2930   -4.6305    0.0000 N   0  0
    8.0078   -4.2159    0.0000 C   0  0
    7.2945   -5.4569    0.0000 C   0  0
  5  6  1  0
  1  7  2  0
  1  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  9 10  1  0
  6  9  1  0
  8 16  1  0
  1  2  1  0
  9 17  1  0
  2  3  1  0
 13 18  1  0
  3  4  1  0
 18 19  1  0
  4  5  1  0
 18 20  1  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDR01156>
5.65757731917779

$$$$

          11280714592D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.1417    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -1.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3375   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0250   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6583   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417    2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2875    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542    2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0083    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2875    1.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7 13  2  0     0  0
  8 17  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  2  0     0  0
 12  8  2  0     0  0
 13 11  1  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 22  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
  7  2  1  0     0  0
  6  9  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.24795155218056

><pIC50 value against TTDR01156>
7.24795155218056

$$$$

          11280715252D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -2.3250    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0500    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3083    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9000   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    1.8958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.8417    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  2  1  0     0  0
  6 12  2  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11 15  2  0     0  0
 12 16  1  0     0  0
 13 18  1  0     0  0
 14  9  1  0     0  0
 15 14  1  0     0  0
 16 14  2  0     0  0
 17  4  1  0     0  0
 18 22  1  0     0  0
 19 10  2  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
 24 19  1  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
  5  7  2  0     0  0
  6 11  1  0     0  0
 26 24  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.00436480540245

><pIC50 value against TTDR01156>
6.00436480540245

$$$$

          01230816042D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
   -3.4681  -10.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4693  -11.5732    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7544  -11.9860    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0380  -11.5727    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0409  -10.7422    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7562  -10.3330    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3279  -10.3270    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1841  -11.9851    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8982  -11.5720    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1847  -12.8101    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6119  -10.7368    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1010  -10.3216    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6088  -11.5618    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8170  -10.7314    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5299  -10.3162    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2459  -10.7260    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9589  -10.3108    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6749  -10.7206    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3878  -10.3054    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1038  -10.7152    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167  -10.3001    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1069  -11.5402    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5327  -10.7099    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 11 13  2  0     0  0
  1  2  2  0     0  0
 12 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
  2  8  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 20 22  2  0     0  0
  7 11  1  0     0  0
 21 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.67985371388895

><pIC50 value against TTDR01156>
6.1890957193313

$$$$

          11280715092D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    6.8750    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    1.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5875   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8792   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -1.4292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3125   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000    0.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  4  1  0     0  0
  6 13  1  0     0  0
  7 11  2  0     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10  6  2  0     0  0
 11  6  1  0     0  0
 12  1  1  0     0  0
 13 15  1  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
  4  8  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.58838029403677

><pIC50 value against TTDR01156>
5.58838029403677

$$$$

          11280715482D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.8917  -16.7792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4042  -16.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042  -17.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167  -16.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167  -17.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167  -16.7792    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0958  -17.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542  -15.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9500  -15.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625  -18.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2375  -16.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958  -15.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208  -15.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292  -16.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292  -17.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9500  -15.1292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8083  -16.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708  -16.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8083  -17.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3833  -15.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542  -16.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -15.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125  -18.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500  -17.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167  -14.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250  -18.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625  -18.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625  -15.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500  -14.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500  -18.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9 11  1  0     0  0
 10  3  2  0     0  0
 11 13  2  0     0  0
 12  4  2  0     0  0
 13 17  1  0     0  0
 14  6  1  0     0  0
 15  6  1  0     0  0
 16  9  2  0     0  0
 17 12  1  0     0  0
 18  9  1  0     0  0
 19  7  1  0     0  0
 20 18  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25 22  2  0     0  0
 26 23  1  0     0  0
 27 24  2  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
  5  4  1  0     0  0
 19 17  2  0     0  0
 30 26  2  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.67985371388895

><pIC50 value against TTDR01156>
5.67985371388895

$$$$

          11280715462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    2.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000   -1.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8625   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5875   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3000   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 12  2  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13 10  1  0     0  0
 14 10  2  0     0  0
 15  8  1  0     0  0
 16  4  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 20  2  0     0  0
  5 11  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.26760624017703

><pIC50 value against TTDR01156>
7.26760624017703

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
   -0.6375   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3583   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -4.2917    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6375   -6.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3583   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -5.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5000   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2042   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0750   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2208   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4 11  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  8  2  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 19  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 22  1  0     0  0
 20 18  1  0     0  0
 21 23  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
  4 10  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.83863199776503

><pIC50 value against TTDR01156>
6.83863199776503

$$$$

          11280715482D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    2.4375   -6.2792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9500   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -4.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -7.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2625   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -4.6292    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6958   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6750   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -7.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -6.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  5  2  0     0  0
 11  2  2  0     0  0
 12  3  2  0     0  0
 13 10  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 18  2  0     0  0
 20 18  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
  5  4  1  0     0  0
 13  9  2  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.17848647159523

><pIC50 value against TTDR01156>
5.17848647159523

$$$$

  SciTegic01161211252D

 25 27  0  0  0  0            999 V2000
   -0.1514   -8.3083    0.0000 C   0  0
   -0.1526   -9.1357    0.0000 C   0  0
    0.5622   -9.5485    0.0000 C   0  0
    1.2787   -9.1352    0.0000 C   0  0
    1.2758   -8.3047    0.0000 C   0  0
    0.5604   -7.8955    0.0000 C   0  0
    1.9887   -7.8895    0.0000 C   0  0
    2.7047   -8.2993    0.0000 N   0  0
    1.9856   -7.0645    0.0000 O   0  0
    3.4177   -7.8841    0.0000 C   0  0
    4.1321   -8.2973    0.0000 C   0  0
    4.8445   -7.8828    0.0000 C   0  0
    4.8418   -7.0569    0.0000 C   0  0
    4.1208   -6.6473    0.0000 C   0  0
    3.4113   -7.0642    0.0000 C   0  0
    4.1331   -9.1223    0.0000 N   0  0
    4.1148   -5.8223    0.0000 C   0  0
    4.7783   -5.3364    0.0000 C   0  0
    4.5177   -4.5537    0.0000 C   0  0
    3.6926   -4.5597    0.0000 C   0  0
    3.4436   -5.3462    0.0000 S   0  0
   -0.8674   -9.5476    0.0000 N   0  0
   -1.5815   -9.1345    0.0000 C   0  0
   -2.2963   -9.5465    0.0000 C   0  0
   -3.0105   -9.1334    0.0000 N   0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
 15 10  1  0
  3  4  2  0
 11 16  1  0
  7  8  1  0
 14 17  1  0
 17 18  2  0
  7  9  2  0
  4  5  1  0
  8 10  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
  2  3  1  0
  2 22  1  0
 10 11  2  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
M  END

><pIC50 value against TTDS00095>
7.22184874961636

><pIC50 value against TTDR01156>
7.69897000433602

$$$$

  SciTegic10121214052D

 54 58  0  0  1  0            999 V2000
    3.6692    0.4348    0.0000 C   0  0
    0.1036   -0.0248    0.0000 C   0  0
    0.1160   -0.8490    0.0000 N   0  0
    2.9610    0.0207    0.0000 C   0  0  1  0  0  0
    1.5323    0.0082    0.0000 N   0  0
    2.9610   -0.7993    0.0000 N   0  0
    2.2405    0.4182    0.0000 C   0  0
    3.6568    1.2631    0.0000 C   0  0
    0.8241   -2.0872    0.0000 C   0  0
    0.8117    0.4058    0.0000 C   0  0  1  0  0  0
    1.5447   -1.6690    0.0000 N   0  0
    2.9610   -1.6275    0.0000 C   0  0
    0.1160   -1.6690    0.0000 C   0  0  1  0  0  0
    4.3773    1.6730    0.0000 C   0  0
    3.2468    1.9712    0.0000 N   0  0
    4.3898    0.0331    0.0000 C   0  0
    5.0979    0.4555    0.0000 N   0  0
    2.2405   -2.0375    0.0000 C   0  0  2  0  0  0
   -0.6170    0.3851    0.0000 O   0  0
    5.0979    1.2796    0.0000 C   0  0
    2.2280    1.2424    0.0000 O   0  0
    0.8241   -2.9113    0.0000 O   0  0
    3.6692   -2.0541    0.0000 O   0  0
    0.7993    1.2258    0.0000 C   0  0  2  0  0  0
    5.7937   -4.1413    0.0000 O   0  0
   -0.6170   -0.4348    0.0000 C   0  0
    5.8061   -3.3089    0.0000 C   0  0
    2.7126    2.4060    0.0000 C   0  0
    3.0853    2.8036    0.0000 C   0  0
    4.3649    2.5054    0.0000 C   0  0
   -0.6170   -2.0872    0.0000 C   0  0
    2.2280   -2.8616    0.0000 C   0  0
    5.8061    1.6855    0.0000 C   0  0
    6.5267   -2.8989    0.0000 C   0  0
    5.0979   -2.8947    0.0000 C   0  0
    0.0787    1.6358    0.0000 C   0  0
    1.5075    1.6606    0.0000 C   0  0
    2.9486   -3.2799    0.0000 C   0  0
   -1.3127   -0.8490    0.0000 C   0  0
    4.3773   -3.2965    0.0000 C   0  0
    3.6692   -2.8741    0.0000 C   0  0
    2.1535    2.7788    0.0000 C   0  0
    1.7311    2.3978    0.0000 C   0  0
    5.0855    2.9196    0.0000 C   0  0
    7.2348   -3.3337    0.0000 C   0  0
   -1.3127   -1.6690    0.0000 C   0  0
    0.0663    2.4557    0.0000 C   0  0
    5.7937    2.5054    0.0000 C   0  0
    1.5696    3.2260    0.0000 C   0  0
    3.8080   -0.3630    0.0000 H   0  0
    1.2731    1.2149    0.0000 H   0  0
   -0.1201   -2.5336    0.0000 H   0  0
    2.8391   -2.7181    0.0000 H   0  0
    0.3533    2.0209    0.0000 H   0  0
  2 10  1  0
  3  2  1  0
  4  1  1  1
  5  7  1  0
  6  4  1  0
  7  4  1  0
  8  1  2  0
  9 11  1  0
 10  5  1  0
 11 18  1  0
 12  6  1  0
 13  3  1  0
 14  8  1  0
 15  8  1  0
 16  1  1  0
 17 16  2  0
 18 12  1  0
 19  2  2  0
 20 17  1  0
 21  7  2  0
 22  9  2  0
 23 12  2  0
 10 24  1  6
 25 27  2  0
 26  3  1  0
 27 35  1  0
 28 15  1  0
 29 15  1  0
 30 14  1  0
 13 31  1  1
 18 32  1  6
 33 20  1  0
 34 27  1  0
 35 40  1  0
 36 24  1  0
 24 37  1  6
 38 32  1  0
 39 26  1  0
 40 41  1  0
 41 38  1  0
 42 29  1  0
 43 28  1  0
 44 30  2  0
 45 34  1  0
 46 39  1  0
 47 36  1  0
 48 33  2  0
 49 42  1  0
 14 20  2  0
 44 48  1  0
 43 49  1  0
  9 13  1  0
 46 31  1  0
  4 50  1  6
 10 51  1  1
 13 52  1  6
 18 53  1  1
 24 54  1  1
M  END

><pIC50 value against TTDS00095>
7.88605664769316

><pIC50 value against TTDR01156>
7.88605664769316

$$$$

          11280715002D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    0.1042    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6583   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    2.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0292    0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7417    0.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500    1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2375    1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  7  2  0     0  0
  7  1  1  0     0  0
  8 17  1  0     0  0
  9  3  2  0     0  0
 10  8  2  0     0  0
 11  3  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 16  1  0     0  0
 16  5  2  0     0  0
 17 19  1  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
  6  4  1  0     0  0
 15 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.05749589383192

><pIC50 value against TTDR01156>
7.05749589383192

$$$$

          11280715152D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6333   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6333   -2.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6458    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3583   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9250   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9333   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3625   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6583   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  8  2  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11 15  1  0     0  0
 12  7  1  0     0  0
 13 12  1  0     0  0
 14 11  1  0     0  0
 15 28  1  0     0  0
 16  3  2  0     0  0
 17  2  2  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20  1  1  0     0  0
 21 10  1  0     0  0
 22  6  2  0     0  0
 23 18  1  0     0  0
 24 27  2  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 22  1  0     0  0
 28 32  1  0     0  0
 29 14  2  0     0  0
 30 18  2  0     0  0
 31 20  1  0     0  0
 32 33  1  0     0  0
 33 31  1  0     0  0
 34 26  1  0     0  0
 35 25  1  0     0  0
 36 29  1  0     0  0
 37 36  2  0     0  0
 38 34  1  0     0  0
  5  4  2  0     0  0
  7 10  1  0     0  0
  8 24  1  0     0  0
 38 35  1  0     0  0
 30 37  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6

><pIC50 value against TTDR01156>
6

$$$$

  SciTegic01091216402D

 36 37  0  0  0  0            999 V2000
    6.3787   -5.2165    0.0000 C   0  0  2  0  0  0
    6.1250   -6.0013    0.0000 C   0  0
    5.2860   -6.0307    0.0000 C   0  0
    5.0191   -6.8107    0.0000 N   0  0
    4.1879   -6.8132    0.0000 C   0  0  1  0  0  0
    3.9203   -6.0306    0.0000 C   0  0
    3.1061   -6.0009    0.0000 N   0  0
    2.8650   -5.2229    0.0000 C   0  0  1  0  0  0
    3.5162   -4.7356    0.0000 C   0  0
    3.2715   -3.9612    0.0000 N   0  0
    4.5984   -3.9234    0.0000 C   0  0  2  0  0  0
    5.2586   -3.4416    0.0000 C   0  0
    5.9446   -3.9347    0.0000 C   0  0
    5.7109   -4.7244    0.0000 O   0  0
    4.6161   -4.7482    0.0000 O   0  0
    3.8927   -2.6459    0.0000 C   0  0  2  0  0  0
    4.5942   -2.2116    0.0000 C   0  0
    3.1659   -2.2556    0.0000 C   0  0
    4.5687   -1.3870    0.0000 C   0  0
    4.3016   -4.9883    0.0000 O   0  0
    4.4122   -5.3683    0.0000 O   0  0
    3.7746   -7.5271    0.0000 C   0  0
    2.9496   -7.5261    0.0000 C   0  0
    2.5380   -6.8111    0.0000 C   0  0
    1.7130   -6.8101    0.0000 C   0  0
    4.7947   -5.3680    0.0000 O   0  0
    6.7251   -3.6674    0.0000 O   0  0
    2.1468   -4.8169    0.0000 C   0  0
    7.1640   -4.9636    0.0000 C   0  0
    7.7757   -5.5173    0.0000 C   0  0
    8.5610   -5.2644    0.0000 C   0  0
    9.1726   -5.8180    0.0000 C   0  0
    4.3032  -10.0662    0.0000 S   0  0
   -0.5680   -6.6610    0.0000 S   0  0
    3.9182   -3.4705    0.0000 C   0  0  1  0  0  0
    3.2037   -3.0580    0.0000 H   0  0
 16 17  1  0
  4  5  1  0
 16 18  1  1
  5  6  1  0
 17 19  1  0
  6  7  1  0
  9 20  2  0
  3  4  1  0
  6 21  2  0
  8  9  1  0
  5 22  1  6
  9 10  1  0
 22 23  1  0
 35 10  1  0
 23 24  1  0
  7  8  1  0
 24 25  1  0
 11 12  1  0
 12 13  1  0
  3 26  2  0
 13 14  1  0
 13 27  2  0
 11 35  1  0
  8 28  1  6
  1 14  1  0
  1 29  1  6
 29 30  2  0
 11 15  1  6
 30 31  1  0
  1  2  1  0
 31 32  1  0
 35 16  1  0
 32 33  1  0
  2  3  1  0
 28 34  1  0
 35 36  1  1
 34 33  1  0
M  END

><pIC50 value against TTDS00095>
5.11350927482752

><pIC50 value against TTDR01156>
5.34678748622466

$$$$

          11280715472D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
   -0.3875   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -0.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6125   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3875   -1.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -0.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125    0.2833    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8208   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417    1.9333    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3250   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292    1.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  2  0     0  0
  5  3  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9  1  1  0     0  0
 10 16  1  0     0  0
 11  6  1  0     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 15  1  0     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.62893213772826

><pIC50 value against TTDR01156>
5.62893213772826

$$$$

  CDK    9/16/09,9:49

 22 23  0  0  0  0  0  0  0  0999 V2000
    9.5896    1.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0767    1.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621    1.2644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8619    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0768    2.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7672    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3578    2.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334    2.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176    1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    0.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3592    0.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5660    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914    2.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9916    2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7171    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4213    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1469    2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8511    2.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5766    2.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8300    3.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5977    1.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    3.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  5  1  2  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 22  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.19111413264019

><pIC50 value against TTDR01156>
5.77211329538633

$$$$

          11280715202D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.1500    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7083   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4208   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7083    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500    0.9000    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8625    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4208   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8500   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8500   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  2  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6 10  1  0     0  0
  7  9  2  0     0  0
  8  2  1  0     0  0
  9  8  1  0     0  0
 10  8  2  0     0  0
 11 15  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 17  1  0     0  0
 16 12  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 16  1  0     0  0
 20 14  2  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
  3  7  1  0     0  0
 22 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.95860731484178

><pIC50 value against TTDR01156>
5.95860731484178

$$$$

          01230816042D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    7.3562   -4.9745    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3550   -5.8017    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0698   -6.2146    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7861   -5.8013    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7832   -4.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0680   -4.5617    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4962   -4.5556    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2121   -4.9654    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9249   -4.5503    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6408   -4.9601    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9218   -3.7254    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6402   -6.2137    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9262   -5.8006    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6396   -7.0386    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3537   -4.5449    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0696   -4.9547    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7825   -4.5395    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4985   -4.9493    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7793   -3.7146    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2113   -4.5342    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
  9 11  2  0     0  0
  5  6  2  0     0  0
  2 12  1  0     0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 12 14  1  0     0  0
  5  7  1  0     0  0
 10 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  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 17 19  2  0     0  0
  4  5  1  0     0  0
 18 20  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.88605664769316

><pIC50 value against TTDR01156>
6.30803489723264

$$$$

  CDK    9/16/09,10:5

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.9184   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9171   -1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301   -1.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3494   -1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3462   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6281    0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0586    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7752   -0.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0546    0.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4875    0.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1999   -0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9118    0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9081    0.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1867    1.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4776    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2015   -1.0982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1828    2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8461    2.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5845    3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7595    3.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5114    2.6811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2021   -1.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4882   -1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7731   -1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719   -2.3507    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7658   -3.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969   -2.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469   -2.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -3.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0062   -3.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8311   -3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 11 16  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
  8 10  1  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 17  1  0  0  0  0 
 14 17  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  2  0  0  0  0 
 25 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  5  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 27 31  1  0  0  0  0 
 15 10  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.11350927482752

><pIC50 value against TTDR01156>
7.85387196432176

$$$$

  SciTegic01161211242D

 32 34  0  0  0  0            999 V2000
   10.7750  -23.7459    0.0000 C   0  0
   10.7731  -24.5698    0.0000 C   0  0
   11.4862  -24.9854    0.0000 C   0  0
   12.2056  -24.5695    0.0000 C   0  0
   12.2001  -23.7382    0.0000 C   0  0
   11.4876  -23.3349    0.0000 C   0  0
   10.0586  -23.3354    0.0000 O   0  0
   10.0566  -24.9844    0.0000 O   0  0
   12.9166  -23.3277    0.0000 C   0  0
   13.6271  -23.7372    0.0000 C   0  0
   14.3404  -23.3262    0.0000 C   0  0
   14.3404  -22.5007    0.0000 O   0  0
   15.7735  -23.3224    0.0000 C   0  0
   16.4872  -23.7368    0.0000 C   0  0
   17.1996  -23.3220    0.0000 C   0  0
   17.1997  -22.4956    0.0000 C   0  0
   16.4775  -22.0854    0.0000 C   0  0
   15.7686  -22.5024    0.0000 C   0  0
   17.9162  -22.0810    0.0000 C   0  0
   17.9162  -21.2559    0.0000 O   0  0
    9.3418  -24.5692    0.0000 C   0  0
    8.6265  -24.9832    0.0000 C   0  0
    7.9161  -24.5652    0.0000 C   0  0
    7.2054  -24.9785    0.0000 C   0  0
    7.2042  -25.8045    0.0000 C   0  0
    7.9198  -26.2154    0.0000 C   0  0
    8.6318  -25.8038    0.0000 C   0  0
    7.9193  -23.7402    0.0000 Br  0  0
    9.3438  -23.7465    0.0000 C   0  0
   15.0580  -23.7331    0.0000 N   0  0
   18.6272  -22.4994    0.0000 N   0  0
   19.3421  -22.0876    0.0000 O   0  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
  8 21  1  0
  1  2  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
  3  4  2  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 27 22  1  0
  1  7  1  0
 23 28  1  0
  2  8  1  0
  7 29  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 19 31  1  0
 11 30  1  0
 30 13  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00095>
6.22184874961636

><pIC50 value against TTDR01156>
6.22184874961636

$$$$

          11280715302D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    1.0375   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -0.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4042    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9 14  2  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12  7  2  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16  1  1  0     0  0
 17 16  1  0     0  0
 18 17  1  0     0  0
 15  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.79588001734407

><pIC50 value against TTDR01156>
5.79588001734407

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -1.3708    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250    0.7583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4583   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6583    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0625    1.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0542    0.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7750    0.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4917    0.8333    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4958    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6750   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4958   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9083   -0.5667    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  3  1  0     0  0
  7 15  1  0     0  0
  8  4  2  0     0  0
  9  7  2  0     0  0
 10  4  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16 10  1  0     0  0
 17 20  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 14  2  0     0  0
 22 13  2  0     0  0
  5  6  2  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.52870828894106

><pIC50 value against TTDR01156>
7.52870828894106

$$$$

          11280715322D 1   1.00000     0.00000     0

 46 50  0     1  0            999 V2000
    6.2667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -1.8250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3750    1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7042    0.9708    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0917   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -0.8292    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2542   -0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.8292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7792   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -2.6292    0.0000 C   0  0  1  0  0  0           0  0  0
   13.9667   -2.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0667    0.1583    0.0000 C   0  0  2  0  0  0           0  0  0
   10.4792    1.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625    1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2667   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
   13.3125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -2.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7125   -0.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4292   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4792    0.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -0.3250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4917   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5417   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167    1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9000   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500    3.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7167    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 20  1  0     0  0
  5 11  1  0     0  0
  6 14  1  0     0  0
  7  1  1  0     0  0
  8 16  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11  4  2  0     0  0
 12 15  1  0     0  0
 13  8  1  0     0  0
 14  2  1  0     0  0
 15 22  1  0     0  0
 16  9  1  0     0  0
 17 18  2  0     0  0
 18  4  1  0     0  0
 19 15  1  0     0  0
 16 20  1  6     0  0
 21 10  1  0     0  0
 22 35  1  0     0  0
 23  1  2  0     0  0
 24  6  2  0     0  0
 25  9  2  0     0  0
 26 13  2  0     0  0
 27 22  2  0     0  0
 28  5  1  0     0  0
  7 29  1  6     0  0
 30  2  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 14 33  1  1     0  0
 21 34  1  6     0  0
 35 40  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 38 28  1  0     0  0
 39 34  1  0     0  0
 40 42  1  0     0  0
 41 30  1  0     0  0
 42 39  1  0     0  0
 43 44  1  0     0  0
 44 32  2  0     0  0
 45 41  1  0     0  0
 46 36  1  0     0  0
 45 33  1  0     0  0
 13 21  1  0     0  0
 17  5  1  0     0  0
 43 31  2  0     0  0
 19 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
10

><pIC50 value against TTDR01156>
10

$$$$

          11280715202D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   -0.8708   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5875   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8708   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3000   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -0.7917    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1583   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7333   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13 12  1  0     0  0
 14  8  1  0     0  0
 15  9  2  0     0  0
 16 15  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.67778070526608

><pIC50 value against TTDR01156>
6.67778070526608

$$$$

          11280715422D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   -1.2083    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    0.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2000   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -0.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5125    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5000    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0625   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11 15  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
 15 16  1  0     0  0
 16 14  1  0     0  0
 17 12  1  0     0  0
 18 13  2  0     0  0
 19 18  1  0     0  0
 19 17  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.4089353929735

><pIC50 value against TTDR01156>
6.4089353929735

$$$$

  SciTegic01161211242D

 32 34  0  0  0  0            999 V2000
   11.9048  -15.8978    0.0000 C   0  0
   11.9029  -16.7223    0.0000 C   0  0
   12.6165  -17.1382    0.0000 C   0  0
   13.3364  -16.7220    0.0000 C   0  0
   13.3310  -15.8901    0.0000 C   0  0
   12.6179  -15.4865    0.0000 C   0  0
   11.1878  -15.4870    0.0000 O   0  0
   11.1858  -17.1372    0.0000 O   0  0
   14.0479  -15.4793    0.0000 C   0  0
   14.7590  -15.8891    0.0000 C   0  0
   15.4728  -15.4778    0.0000 C   0  0
   15.4728  -14.6516    0.0000 O   0  0
   16.9060  -15.4740    0.0000 C   0  0
   17.6202  -15.8887    0.0000 C   0  0
   18.3332  -15.4736    0.0000 C   0  0
   18.3333  -14.6466    0.0000 C   0  0
   17.6105  -14.2360    0.0000 C   0  0
   16.9010  -14.6534    0.0000 C   0  0
   19.0503  -14.2317    0.0000 C   0  0
   19.0503  -13.4059    0.0000 O   0  0
   10.4705  -16.7217    0.0000 C   0  0
    9.7547  -17.1361    0.0000 C   0  0
    9.0438  -16.7177    0.0000 C   0  0
    8.3325  -17.1314    0.0000 C   0  0
    8.3313  -17.9580    0.0000 C   0  0
    9.0474  -18.3692    0.0000 C   0  0
    9.7599  -17.9573    0.0000 C   0  0
   10.4725  -15.8984    0.0000 C   0  0
    7.6207  -16.7212    0.0000 C   0  0
   16.1905  -15.8848    0.0000 N   0  0
   19.7616  -14.6496    0.0000 N   0  0
   20.4764  -14.2378    0.0000 O   0  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
  8 21  1  0
  1  2  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
  3  4  2  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 27 22  1  0
  1  7  1  0
  7 28  1  0
  2  8  1  0
 24 29  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 19 31  1  0
 11 30  1  0
 30 13  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00095>
5.58502665202918

><pIC50 value against TTDR01156>
5.58502665202918

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    4.3167   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7000    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8125   -1.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792    0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3333    1.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -0.3792    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.2958    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2125   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1000    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1875    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8208    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7333    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5958    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9 13  2  0     0  0
 10 11  1  0     0  0
 11 18  1  0     0  0
 12 10  2  0     0  0
 13 10  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  7  2  0     0  0
 17  6  1  0     0  0
 18 20  1  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 15  2  0     0  0
 25 23  2  0     0  0
  3  8  2  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.27901425584626

><pIC50 value against TTDR01156>
6.27901425584626

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    5.4250   -3.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2542   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2667   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -5.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -2.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4500   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1875   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -0.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2792   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6125   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  6  1  0     0  0
  8 17  1  0     0  0
  9  3  2  0     0  0
 10  2  2  0     0  0
 11  7  1  0     0  0
 12  8  2  0     0  0
 13  1  1  0     0  0
 14 11  1  0     0  0
 15  4  1  0     0  0
 16  5  1  0     0  0
 17 21  1  0     0  0
 18  7  2  0     0  0
 19 11  2  0     0  0
 20 13  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 16  2  0     0  0
 24 15  2  0     0  0
 25 18  1  0     0  0
 26 25  2  0     0  0
  5  4  2  0     0  0
 24 23  1  0     0  0
 19 26  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.69897000433602

><pIC50 value against TTDR01156>
5.30102999566398

$$$$

          11280715532D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    2.8958   -8.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8958   -9.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6079   -9.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3199   -9.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3199   -8.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6079   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0355   -8.1104    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7488   -8.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4645   -8.1146    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1794   -8.5284    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4686   -7.2888    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8943   -8.1166    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0337   -9.7594    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6079  -10.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8934  -10.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1789  -10.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  1  6  1  0     0  0
  8  9  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  9 10  1  0     0  0
  9 11  2  0     0  0
  4  5  1  0     0  0
 10 12  1  0     0  0
  5  6  2  0     0  0
  4 13  2  0     0  0
  3 14  1  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 15 16  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.36957212497498

><pIC50 value against TTDR01156>
5.36957212497498

$$$$

          11280715422D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
   -1.5583   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6958    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083    1.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5583   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8542    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9833   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2708    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9708    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1542   -0.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2917   -0.1667    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1208    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4083    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4 10  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  9  1  0     0  0
 11  8  2  0     0  0
 12  1  1  0     0  0
 13 19  1  0     0  0
 14 15  1  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 20  1  0     0  0
  4 11  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.84466396253494

><pIC50 value against TTDR01156>
5.33348201944512

$$$$

  SciTegic01161211252D

 30 32  0  0  0  0            999 V2000
   10.9764    2.4230    0.0000 C   0  0
   10.9752    1.5949    0.0000 C   0  0
   11.6911    1.1839    0.0000 C   0  0
   12.4086    1.5954    0.0000 C   0  0
   12.4057    2.4266    0.0000 C   0  0
   11.6893    2.8381    0.0000 C   0  0
   13.1248    1.1858    0.0000 N   0  0
   13.8397    1.5977    0.0000 C   0  0
   14.5518    1.1881    0.0000 C   0  0
   13.8384    2.4233    0.0000 O   0  0
   15.2635    1.6014    0.0000 C   0  0
   15.9770    1.1949    0.0000 C   0  0
   16.6907    1.6056    0.0000 C   0  0
   17.4043    1.1990    0.0000 C   0  0
   18.1185    1.6120    0.0000 C   0  0
   18.8353    1.2035    0.0000 C   0  0
   19.5455    1.6165    0.0000 N   0  0
   18.8380    0.3780    0.0000 O   0  0
   20.2623    1.2081    0.0000 O   0  0
   10.2593    1.1848    0.0000 N   0  0
    9.4810    1.4618    0.0000 N   0  0
    8.9776    0.8086    0.0000 N   0  0
    9.4393    0.1290    0.0000 C   0  0
   10.2322    0.3584    0.0000 C   0  0
    9.0237   -0.5808    0.0000 C   0  0
    8.1994   -0.5710    0.0000 C   0  0
    7.7798   -1.2801    0.0000 C   0  0
    8.1874   -1.9981    0.0000 C   0  0
    9.0148   -2.0025    0.0000 C   0  0
    9.4266   -1.2928    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
 16 18  2  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
  2 20  1  0
 20 21  1  0
  8 10  2  0
  2  3  1  0
  9 11  1  0
  5  6  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  1  0
 30 25  1  0
M  END

><pIC50 value against TTDS00095>
7.91721462968355

><pIC50 value against TTDR01156>
7.31695296176115

$$$$

          11280715242D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.3917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2833    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7125    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125    0.8583    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1167   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 18  1  0     0  0
  8  7  2  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18 19  1  0     0  0
 19 21  1  0     0  0
 20 17  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
  5  4  2  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.63827216398241

><pIC50 value against TTDR01156>
7.63827216398241

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    1.5625   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5708   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7042   -1.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5625    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9750    1.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -1.5625    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  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 18  1  0     0  0
  8  4  1  0     0  0
  9  5  2  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  7  1  0     0  0
 14  8  2  0     0  0
 15 11  2  0     0  0
 16 13  1  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
  4  6  2  0     0  0
 15 14  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.18708664335714

><pIC50 value against TTDR01156>
8.18708664335714

$$$$

          11280715302D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
   -1.6375   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3583   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -4.5417    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6375   -7.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0667   -7.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3583   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250   -5.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7875   -5.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -6.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3625   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4958   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 15  1  0     0  0
  4 11  2  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  8  2  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 13  1  0     0  0
 15 19  1  0     0  0
 16  5  1  0     0  0
 17  5  1  0     0  0
 18 12  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
  4 10  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.33724216831843

><pIC50 value against TTDR01156>
7.33724216831843

$$$$

          11280715302D 1   1.00000     0.00000     0

 43 47  0     1  0            999 V2000
   -4.0333   -1.3917    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0375   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0625   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6125   -0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1750   -1.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3500   -2.1750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3333   -0.1417    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9083   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7500   -3.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1833   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7833   -2.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2542   -3.9042    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.1833   -0.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0750   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083   -2.5917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5042   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7583   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0625   -3.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3375    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    0.6958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8583   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4583   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1208   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9958   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0583    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7583    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0875   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4750    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7833    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4875    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  7  1  0     0  0
  5 10  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9 12  1  0     0  0
 10 15  1  0     0  0
 11  1  1  0     0  0
 12 16  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  6  1  0     0  0
 16 30  1  0     0  0
 17  2  2  0     0  0
 18  3  2  0     0  0
  7 19  1  6     0  0
 20  8  2  0     0  0
 21 10  2  0     0  0
 13 22  1  6     0  0
 23 16  2  0     0  0
 24  1  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 27 11  1  0     0  0
 28 24  1  0     0  0
 15 29  1  6     0  0
 30 36  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33 25  2  0     0  0
 34 25  1  0     0  0
 35 29  1  0     0  0
 36 37  1  0     0  0
 37 35  1  0     0  0
 38 31  2  0     0  0
 39 34  2  0     0  0
 40 33  1  0     0  0
 41 32  1  0     0  0
 42 39  1  0     0  0
 43 41  2  0     0  0
 28 27  1  0     0  0
 13  5  1  0     0  0
 40 42  2  0     0  0
 38 43  1  0     0  0
 14  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
8.30102999566398

><pIC50 value against TTDR01156>
8.30102999566398

$$$$

  SciTegic10121214052D

 49 52  0  0  1  0            999 V2000
    4.2056   -0.7749    0.0000 N   0  0
    7.0521   -0.7624    0.0000 C   0  0
    8.2082   -1.4295    0.0000 N   0  0
    3.4847   -3.6421    0.0000 C   0  0
    5.6351   -2.3866    0.0000 N   0  0
    4.9017   -0.3771    0.0000 C   0  0
    4.2056   -3.1739    0.0000 N   0  0
    2.7761   -2.4032    0.0000 N   0  0
    7.3878   -1.5165    0.0000 C   0  0
    2.7720   -0.7955    0.0000 C   0  0
    5.6351   -3.2360    0.0000 C   0  0
    3.4722   -0.3771    0.0000 C   0  0  2  0  0  0
    5.6185   -0.7749    0.0000 C   0  0  2  0  0  0
    8.3780   -0.6091    0.0000 C   0  0
    7.6612   -0.2031    0.0000 C   0  0
    2.7761   -3.2360    0.0000 C   0  0  2  0  0  0
    2.7720   -1.5953    0.0000 C   0  0
    6.3312   -0.3605    0.0000 C   0  0
    4.9141   -3.6421    0.0000 C   0  0  2  0  0  0
    3.4847   -4.4625    0.0000 O   0  0
    2.0510   -0.3895    0.0000 O   0  0
    4.8975    0.4599    0.0000 O   0  0
    6.3436   -3.6421    0.0000 O   0  0
    8.7633   -2.0303    0.0000 O   0  0
    8.4692   -5.6848    0.0000 O   0  0
    3.4722    0.4433    0.0000 C   0  0  2  0  0  0
    2.0676   -1.9806    0.0000 C   0  0
    8.4775   -4.8768    0.0000 C   0  0
    9.0990   -0.2031    0.0000 C   0  0
    7.6612    0.6173    0.0000 C   0  0
    2.0676   -3.6421    0.0000 C   0  0
    4.9017   -4.4625    0.0000 C   0  0
    2.7513    0.8453    0.0000 C   0  0
    7.7607   -4.4625    0.0000 C   0  0
    4.1766    0.8659    0.0000 C   0  0
    8.7509   -2.8714    0.0000 C   0  0
    5.6351   -4.8768    0.0000 C   0  0
    7.0521   -4.8768    0.0000 C   0  0
    1.3466   -2.4032    0.0000 C   0  0
    6.3436   -4.4625    0.0000 C   0  0
    8.3780    1.0317    0.0000 C   0  0
    9.0990    0.6298    0.0000 C   0  0
    2.7388    1.6657    0.0000 C   0  0
    1.3466   -3.2360    0.0000 C   0  0
    4.1549    0.0861    0.0000 H   0  0
    5.6722    0.0483    0.0000 H   0  0
    2.7761   -4.0610    0.0000 H   0  0
    5.5964   -4.1058    0.0000 H   0  0
    3.4591    1.2682    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 25 28  2  0
 12 26  1  6
 27  8  1  0
 28 34  1  0
 29 14  2  0
 30 15  2  0
 16 31  1  1
 19 32  1  6
 33 26  1  0
 34 38  1  0
 26 35  1  6
 36 24  1  0
 37 32  1  0
 38 40  1  0
 39 27  1  0
 40 37  1  0
 41 30  1  0
 42 41  2  0
 43 33  1  0
 44 39  1  0
 14  3  1  0
  4  7  1  0
 31 44  1  0
 42 29  1  0
 12 45  1  1
 13 46  1  1
 16 47  1  6
 19 48  1  1
 26 49  1  1
M  END

><pIC50 value against TTDS00095>
8.22184874961636

><pIC50 value against TTDR01156>
8.22184874961636

$$$$

          11280715242D 1   1.00000     0.00000     0

 17 17  0     0  0            999 V2000
    5.7000   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4125    0.1458    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1250   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0083   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -0.2750    0.0000 C   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
    2.1292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.1000    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  7  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  5  1  0     0  0
  9  5  2  0     0  0
 10  6  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15  8  2  0     0  0
 16  9  1  0     0  0
 17 16  2  0     0  0
 17 15  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.2518119729938

><pIC50 value against TTDR01156>
6.2518119729938

$$$$

  SciTegic01161211222D

 14 13  0  0  0  0            999 V2000
   15.0783   -7.3055    0.0000 N   0  0
   15.7934   -6.8940    0.0000 C   0  0
   16.5073   -7.3075    0.0000 C   0  0
   15.7945   -6.0690    0.0000 O   0  0
   17.2223   -6.8960    0.0000 C   0  0
   17.9362   -7.3095    0.0000 C   0  0
   18.6512   -6.8980    0.0000 C   0  0
   19.3651   -7.3115    0.0000 C   0  0
   20.0802   -6.9000    0.0000 C   0  0
   20.7941   -7.3135    0.0000 C   0  0
   21.5091   -6.9020    0.0000 N   0  0
   20.7929   -8.1385    0.0000 O   0  0
   22.2230   -7.3154    0.0000 O   0  0
   14.3643   -6.8919    0.0000 O   0  0
  6  7  1  0
  2  4  2  0
  7  8  1  0
  8  9  1  0
  3  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  1  0
 10 12  2  0
  1  2  1  0
 11 13  1  0
  1 14  1  0
M  END

><pIC50 value against TTDS00095>
7.72124639904717

><pIC50 value against TTDR01156>
7.53760200210104

$$$$

          11280715252D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
   -0.4958   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9000   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -0.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -2.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8375   -1.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1250   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8375   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 13  1  0     0  0
  8  1  1  0     0  0
  9  4  2  0     0  0
 10  7  2  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13 18  1  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 15  2  0     0  0
 22 14  1  0     0  0
 23 21  1  0     0  0
  6  5  2  0     0  0
 23 22  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.67778070526608

><pIC50 value against TTDR01156>
7.67778070526608

$$$$

          11280715092D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    7.4917    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7792    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917    2.3083    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2042    1.0708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -0.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9292    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9167    1.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  5  2  0     0  0
  5  3  1  0     0  0
  6  1  2  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 14  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  8  2  0     0  0
 13 11  2  0     0  0
 14 12  1  0     0  0
 15  7  1  0     0  0
 16  5  1  0     0  0
 13  9  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.51999305704285

><pIC50 value against TTDR01156>
6.51999305704285

$$$$

          11280715302D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
   -4.9375   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7375    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0250   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6583   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6583   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9458   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2250   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2625   -0.9917    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5917   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2333   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8458   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6458   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2458    0.9583    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.3667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3667   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.0792   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4 12  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7 13  2  0     0  0
  8  2  2  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11 16  1  0     0  0
 12 19  2  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15 14  1  0     0  0
 16 17  1  0     0  0
 17 13  1  0     0  0
 18 20  2  0     0  0
 19 21  1  0     0  0
 20 15  1  0     0  0
 21 15  2  0     0  0
 22  9  1  0     0  0
 23 27  1  0     0  0
 24  5  2  0     0  0
 25 11  1  0     0  0
 26  6  2  0     0  0
 27 25  1  0     0  0
 28 29  2  0     0  0
 29 26  1  0     0  0
  5  7  1  0     0  0
 24 28  1  0     0  0
 18 12  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.61978875828839

><pIC50 value against TTDR01156>
7.61978875828839

$$$$

          11280715302D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    5.5417    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -0.1750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9042    0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1625    1.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -0.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -1.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9667    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14  2  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 12 10  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.82390874094432

><pIC50 value against TTDR01156>
5.82390874094432

$$$$

          11280714472D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    2.6292    0.1750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    0.9875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1917   -0.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2458    0.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6292   -1.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    1.0000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2167   -1.9375    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9042   -1.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0417   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    1.3875    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2458   -0.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4917   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917    2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4792   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9708    1.3708    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  3  1  0     0  0
  5 12  1  0     0  0
  6  9  1  0     0  0
 11  7  1  1     0  0
  8  5  1  0     0  0
  9 14  1  0     0  0
 10  1  1  0     0  0
 11 16  1  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14  4  1  0     0  0
 15  8  1  0     0  0
 16 28  1  0     0  0
 17  2  2  0     0  0
 18  3  2  0     0  0
 19  8  2  0     0  0
 20  9  2  0     0  0
 21 16  2  0     0  0
 22  1  1  0     0  0
 10 23  1  1     0  0
 12 24  1  6     0  0
 25 22  1  0     0  0
 14 26  1  6     0  0
 15 27  1  1     0  0
 28 30  1  0     0  0
 29 24  1  0     0  0
 30 31  1  0     0  0
 31 29  1  0     0  0
 23 25  1  0     0  0
 15  6  1  0     0  0
  7 13  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.36653154442041

><pIC50 value against TTDR01156>
6.36653154442041

$$$$

          11280715202D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    3.6792   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0375    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667    0.8458    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  2  0     0  0
  4 15  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 14  1  0     0  0
 10 13  2  0     0  0
 11  4  2  0     0  0
 12 11  1  0     0  0
 13 12  1  0     0  0
 14 12  2  0     0  0
 15 20  1  0     0  0
 16  2  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19  7  1  0     0  0
 20 22  1  0     0  0
 21 16  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
 24 18  2  0     0  0
 25 17  1  0     0  0
 26 24  1  0     0  0
 10  3  1  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00095>
6.06905096883248

><pIC50 value against TTDR01156>
6.06905096883248

$$$$

  SciTegic05161214222D

 31 34  0  0  0  0            999 V2000
    8.9508   -3.4838    0.0000 N   0  0
    9.6637   -3.0686    0.0000 C   0  0
   10.3797   -3.4784    0.0000 N   0  0
   11.0927   -3.0633    0.0000 C   0  0
   11.8087   -3.4731    0.0000 C   0  0
   11.8087   -4.2969    0.0000 C   0  0
   12.5238   -4.7066    0.0000 C   0  0
   13.2377   -4.2914    0.0000 C   0  0
   13.2320   -3.4621    0.0000 C   0  0
   12.5162   -3.0562    0.0000 C   0  0
   13.9543   -4.7003    0.0000 C   0  0
   13.9585   -5.5252    0.0000 O   0  0
   14.6667   -4.2841    0.0000 N   0  0
   15.3832   -4.6930    0.0000 C   0  0
   15.3848   -5.5177    0.0000 C   0  0
   16.1005   -5.9265    0.0000 C   0  0
   16.8138   -5.5103    0.0000 C   0  0
   16.8069   -4.6811    0.0000 C   0  0
   16.0907   -4.2760    0.0000 C   0  0
   16.0833   -3.4511    0.0000 N   0  0
   16.1027   -6.7490    0.0000 C   0  0
   15.4375   -7.2371    0.0000 S   0  0
   15.6961   -8.0205    0.0000 C   0  0
   16.5211   -8.0167    0.0000 C   0  0
   16.7723   -7.2309    0.0000 C   0  0
    9.6606   -2.2436    0.0000 O   0  0
    8.2359   -3.0713    0.0000 C   0  0
    7.5251   -3.4830    0.0000 C   0  0
    7.5239   -4.3084    0.0000 O   0  0
    8.2398   -4.7204    0.0000 C   0  0
    8.9568   -4.3070    0.0000 C   0  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
 19 14  1  0
  9 10  2  0
 19 20  1  0
 21 22  1  0
 10  5  1  0
  2  3  1  0
  8 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 16 21  1  0
  1  2  1  0
  2 26  2  0
  1 27  1  0
 11 13  1  0
  6  7  1  0
 13 14  1  0
  3  4  1  0
 14 15  2  0
  1 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00095>
7

><pIC50 value against TTDR01156>
6.05551732784983

$$$$

  SciTegic01161211242D

 32 34  0  0  0  0            999 V2000
   -0.6516  -15.4767    0.0000 C   0  0
   -0.6535  -16.3005    0.0000 C   0  0
    0.0595  -16.7160    0.0000 C   0  0
    0.7789  -16.3002    0.0000 C   0  0
    0.7734  -15.4691    0.0000 C   0  0
    0.0609  -15.0657    0.0000 C   0  0
   -1.3680  -15.0663    0.0000 O   0  0
   -1.3699  -16.7151    0.0000 O   0  0
    1.4897  -15.0586    0.0000 C   0  0
    2.2002  -15.4681    0.0000 C   0  0
    2.9133  -15.0572    0.0000 C   0  0
    2.9133  -14.2317    0.0000 O   0  0
    4.3465  -15.0533    0.0000 C   0  0
    5.0600  -15.4676    0.0000 C   0  0
    5.7723  -15.0529    0.0000 C   0  0
    5.7725  -14.2266    0.0000 C   0  0
    5.0504  -13.8164    0.0000 C   0  0
    4.3415  -14.2334    0.0000 C   0  0
    6.4888  -13.8120    0.0000 C   0  0
    6.4888  -12.9870    0.0000 O   0  0
   -2.0845  -16.2999    0.0000 C   0  0
   -2.7999  -16.7138    0.0000 C   0  0
   -3.5101  -16.2959    0.0000 C   0  0
   -4.2208  -16.7092    0.0000 C   0  0
   -4.2219  -17.5350    0.0000 C   0  0
   -3.5064  -17.9459    0.0000 C   0  0
   -2.7945  -17.5344    0.0000 C   0  0
   -3.5069  -15.4709    0.0000 C   0  0
   -2.0827  -15.4773    0.0000 C   0  0
    3.6310  -15.4640    0.0000 N   0  0
    7.1998  -14.2305    0.0000 N   0  0
    7.9147  -13.8188    0.0000 O   0  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
  8 21  1  0
  1  2  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
  3  4  2  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 27 22  1  0
  1  7  1  0
 23 28  1  0
  2  8  1  0
  7 29  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 19 31  1  0
 11 30  1  0
 30 13  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00095>
5.74472749489669

><pIC50 value against TTDR01156>
5.74472749489669

$$$$

  CDK    12/20/10,14:45

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.9583    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    0.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458    0.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    2.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3250    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875    2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    0.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0375    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3792    2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1792    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2417    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1833   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8958    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1792    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0 
  3  1  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5 11  1  0  0  0  0 
  6 16  1  0  0  0  0 
  7  4  2  0  0  0  0 
  8  1  2  0  0  0  0 
  9  2  2  0  0  0  0 
 10  1  1  0  0  0  0 
 11 21  2  0  0  0  0 
 12  7  1  0  0  0  0 
 13  2  1  0  0  0  0 
 14  5  2  0  0  0  0 
 15 26  2  0  0  0  0 
 16 24  2  0  0  0  0 
 17 25  1  0  0  0  0 
 18  3  1  0  0  0  0 
 19 12  1  0  0  0  0 
 20 19  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 14  1  0  0  0  0 
 23 10  1  0  0  0  0 
 24 18  1  0  0  0  0 
 25 18  2  0  0  0  0 
 26 21  1  0  0  0  0 
 27 13  1  0  0  0  0 
 28 20  1  0  0  0  0 
 29 20  1  0  0  0  0 
 30 29  1  0  0  0  0 
 31 28  1  0  0  0  0 
  6 17  2  0  0  0  0 
 15  4  1  0  0  0  0 
 12 22  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
8.69897000433602

><pIC50 value against TTDR01156>
8.52287874528034

$$$$

          11280715152D 1   1.00000     0.00000     0

 24 24  0     1  0            999 V2000
   -3.2833   -0.4417    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.7083    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5000    0.3583    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.7208   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    1.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0000   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1417   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0958    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8625   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8833    1.7333    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4292   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4708    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  2  2  0     0  0
  9  3  2  0     0  0
 10 18  1  0     0  0
  4 11  1  1     0  0
 12  7  2  0     0  0
 13 10  2  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18 20  1  0     0  0
 19 15  1  0     0  0
 20 24  1  0     0  0
 21 19  1  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
  4  5  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.30102999566398

><pIC50 value against TTDR01156>
5.30102999566398

$$$$

          03140815512D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -4.5713  -18.7465    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5727  -19.5741    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8596  -19.9871    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1403  -19.5736    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1434  -18.7425    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8616  -18.3337    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2861  -18.3346    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2877  -19.9857    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.0016  -19.5721    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0003  -18.7477    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4310  -18.3265    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7144  -18.7355    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0019  -18.3193    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2896  -18.7311    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4223  -18.3157    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4187  -17.4898    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3028  -17.0810    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0118  -17.4987    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1306  -17.0728    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8476  -17.4809    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1255  -16.2478    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8529  -18.3058    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1412  -18.7183    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1460  -19.5426    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8636  -19.9515    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5778  -19.5299    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5695  -18.7071    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2791  -18.2863    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4357  -19.9628    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3199  -19.6317    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8684  -20.2480    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4518  -20.9601    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542  -20.7837    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  7 10  1  0     0  0
 19 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
  5 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  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
  1  2  2  0     0  0
 27 28  1  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
  1  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  2  0     0  0
 24 29  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.30102999566398

><pIC50 value against TTDR01156>
7.15490195998574

$$$$

  SciTegic12011116202D

 47 50  0  0  1  0            999 V2000
    8.2667   -1.7375    0.0000 C   0  0
    5.6792   -2.0750    0.0000 C   0  0
    5.6792   -2.6750    0.0000 N   0  0
    7.7542   -2.0417    0.0000 C   0  0  2  0  0  0
    8.2625   -1.1417    0.0000 C   0  0
    8.7917   -2.0375    0.0000 C   0  0
    6.7167   -2.0542    0.0000 N   0  0
    7.7625   -2.6750    0.0000 N   0  0
    7.2292   -1.7500    0.0000 C   0  0
    9.3042   -1.7292    0.0000 N   0  0
    6.2042   -3.5750    0.0000 C   0  0
    8.7750   -0.8375    0.0000 C   0  0
    6.1917   -1.7625    0.0000 C   0  0  1  0  0  0
    6.7250   -3.2750    0.0000 N   0  0
    7.7625   -3.2750    0.0000 C   0  0
    9.3000   -1.1292    0.0000 C   0  0
    5.6792   -3.2750    0.0000 C   0  0  1  0  0  0
    7.2417   -3.5750    0.0000 C   0  0  2  0  0  0
    5.1542   -1.7750    0.0000 O   0  0
    7.7375   -0.8500    0.0000 O   0  0
    7.2250   -1.1500    0.0000 O   0  0
    6.2042   -4.1750    0.0000 O   0  0
    8.2792   -3.5750    0.0000 O   0  0
    6.1875   -1.1625    0.0000 C   0  0  1  0  0  0
    9.8417   -5.0750    0.0000 O   0  0
    5.1625   -2.3750    0.0000 C   0  0
    9.8417   -4.4750    0.0000 C   0  0
    9.8292   -2.0250    0.0000 C   0  0
    8.7625   -0.2375    0.0000 C   0  0
    9.8125   -0.8250    0.0000 C   0  0
    5.1625   -3.5750    0.0000 C   0  0
    7.2417   -4.1750    0.0000 C   0  0
   10.3625   -4.1750    0.0000 C   0  0
    9.3167   -4.1750    0.0000 C   0  0
    5.6625   -0.8750    0.0000 C   0  0
    6.7000   -0.8542    0.0000 C   0  0
    9.8375   -2.6250    0.0000 C   0  0
    7.7625   -4.4750    0.0000 C   0  0
    4.6500   -2.6750    0.0000 C   0  0
    8.8000   -4.4750    0.0000 C   0  0
    9.2750    0.0750    0.0000 C   0  0
    8.2792   -4.1750    0.0000 C   0  0
    9.8042   -0.2167    0.0000 C   0  0
   10.8792   -4.4750    0.0000 C   0  0
    4.6500   -3.2750    0.0000 C   0  0
    5.6542   -0.2750    0.0000 C   0  0
   10.3625   -2.9125    0.0000 C   0  0
  2 13  1  0
  3  2  1  0
  4  1  1  6
  5  1  1  0
  6  1  2  0
  7  9  1  0
  8  4  1  0
  9  4  1  0
 10  6  1  0
 11 14  1  0
 12  5  1  0
 13  7  1  0
 14 18  1  0
 15  8  1  0
 16 10  1  0
 17  3  1  0
 18 15  1  0
 19  2  2  0
 20  5  2  0
 21  9  2  0
 22 11  2  0
 23 15  2  0
 13 24  1  6
 25 27  2  0
 26  3  1  0
 27 34  1  0
 28 10  1  0
 29 12  1  0
 30 16  1  0
 17 31  1  1
 18 32  1  6
 33 27  1  0
 34 40  1  0
 35 24  1  0
 24 36  1  1
 37 28  1  0
 38 32  1  0
 39 26  1  0
 40 42  1  0
 41 29  2  0
 42 38  1  0
 43 30  2  0
 44 33  1  0
 45 39  1  0
 46 35  1  0
 47 37  1  0
 16 12  2  0
 43 41  1  0
 17 11  1  0
 31 45  1  0
M  END

><pIC50 value against TTDS00095>
6.63827216398241

><pIC50 value against TTDR01156>
6.63827216398241

$$$$

  SciTegic10121214052D

 49 52  0  0  1  0            999 V2000
    2.6659    0.4436    0.0000 N   0  0
    5.5141    0.4684    0.0000 C   0  0
    6.6709   -0.2032    0.0000 N   0  0
    1.9569   -2.4171    0.0000 C   0  0
    4.0963   -1.1609    0.0000 N   0  0
    3.3624    0.8540    0.0000 C   0  0
    2.6659   -1.9445    0.0000 N   0  0
    1.2356   -1.1816    0.0000 N   0  0
    5.8500   -0.2903    0.0000 C   0  0
    1.2231    0.4312    0.0000 C   0  0
    4.0963   -2.0025    0.0000 C   0  0
    1.9403    0.8458    0.0000 C   0  0  2  0  0  0
    4.0838    0.4478    0.0000 C   0  0  2  0  0  0
    6.8326    0.6094    0.0000 C   0  0
    6.1236    1.0157    0.0000 C   0  0
    1.2356   -2.0025    0.0000 C   0  0  2  0  0  0
    1.2356   -0.3774    0.0000 C   0  0
    4.7928    0.8665    0.0000 C   0  0
    3.3748   -2.4171    0.0000 C   0  0  2  0  0  0
    1.9445   -3.2380    0.0000 O   0  0
    0.5016    0.8333    0.0000 O   0  0
    3.3499    1.6873    0.0000 O   0  0
    4.8052   -2.4171    0.0000 O   0  0
    7.2181   -0.8126    0.0000 O   0  0
    1.9279    1.6749    0.0000 C   0  0  2  0  0  0
    0.5223   -0.7629    0.0000 C   0  0
    6.9196   -3.6360    0.0000 S   0  0
    7.5540    1.0157    0.0000 C   0  0
    6.1236    1.8491    0.0000 C   0  0
    0.5223   -2.4171    0.0000 C   0  0
    3.3748   -3.2380    0.0000 C   0  0
    6.1733   -3.2090    0.0000 C   0  0
    1.2065    2.0730    0.0000 C   0  0
    7.6162   -3.2380    0.0000 C   0  0
    2.6410    2.0896    0.0000 C   0  0
    7.2181   -1.6460    0.0000 C   0  0
    4.0838   -3.6567    0.0000 C   0  0
    5.5141   -3.6567    0.0000 C   0  0
   -0.1948   -1.1816    0.0000 C   0  0
    4.8052   -3.2380    0.0000 C   0  0
    7.5540    1.8491    0.0000 C   0  0
    6.8326    2.2595    0.0000 C   0  0
    1.1982    2.8938    0.0000 C   0  0
   -0.1948   -2.0025    0.0000 C   0  0
    2.4785    1.5265    0.0000 H   0  0
    4.1352    1.2594    0.0000 H   0  0
    1.1811   -2.8554    0.0000 H   0  0
    3.9662   -3.1021    0.0000 H   0  0
    1.8143    2.5438    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22  6  2  0
 23 11  2  0
 24  3  1  0
 12 25  1  6
 26  8  1  0
 27 32  1  0
 28 14  2  0
 29 15  2  0
 16 30  1  1
 19 31  1  6
 32 38  1  0
 33 25  1  0
 34 27  1  0
 25 35  1  6
 36 24  1  0
 37 31  1  0
 38 40  1  0
 39 26  1  0
 40 37  1  0
 41 42  2  0
 42 29  1  0
 43 33  1  0
 44 39  1  0
 14  3  1  0
  4  7  1  0
 30 44  1  0
 41 28  1  0
 12 45  1  1
 13 46  1  1
 16 47  1  6
 19 48  1  1
 25 49  1  1
M  END

><pIC50 value against TTDS00095>
6.48678239993206

><pIC50 value against TTDR01156>
6.48678239993206

$$$$

  CDK    9/16/09,9:20

 26 26  0  0  0  0  0  0  0  0999 V2000
   10.8986    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6122   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3287   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6104    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6080    1.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1840    1.1624    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.6120   -1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3264   -1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3262   -2.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6116   -2.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0410   -1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7553   -1.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   -0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4699   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1843   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8988   -1.3162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6132   -1.7289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3278   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0422   -1.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7567   -1.3169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1857   -1.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4709   -2.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9000   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  1  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 24 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.35654732351381

><pIC50 value against TTDR01156>
7.35654732351381

$$$$

          11280715002D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.9000    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0250    1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4667    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000    2.4583    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1875    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4750   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6167    1.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3292    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1875    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  4  1  0     0  0
  7 13  1  0     0  0
  8 17  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12  8  2  0     0  0
 13 11  2  0     0  0
 14  1  1  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 19 21  1  0     0  0
 20 18  1  0     0  0
 21 20  1  0     0  0
  2  7  2  0     0  0
  9  6  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.43889861635094

><pIC50 value against TTDR01156>
7.43889861635094

$$$$

  SciTegic01161211232D

 26 28  0  0  0  0            999 V2000
   -2.6262   -2.7831    0.0000 C   0  0
   -2.6274   -3.6104    0.0000 C   0  0
   -1.9126   -4.0232    0.0000 C   0  0
   -1.1962   -3.6099    0.0000 C   0  0
   -1.9144   -2.3703    0.0000 C   0  0
   -1.1957   -2.7808    0.0000 C   0  0
   -0.5825   -2.2240    0.0000 C   0  0
   -0.9233   -1.4695    0.0000 C   0  0
   -1.7461   -1.5600    0.0000 N   0  0
   -0.5143   -0.7530    0.0000 C   0  0
    0.2425   -2.2326    0.0000 C   0  0
    0.6623   -1.5225    0.0000 C   0  0
    1.4872   -1.5311    0.0000 N   0  0
    1.9071   -0.8210    0.0000 C   0  0
    2.7320   -0.8296    0.0000 C   0  0
    3.1340   -1.5508    0.0000 C   0  0
    3.9582   -1.5598    0.0000 C   0  0
    4.3789   -0.8491    0.0000 C   0  0
    3.9696   -0.1280    0.0000 C   0  0
    3.1467   -0.1226    0.0000 C   0  0
    5.2039   -0.8566    0.0000 C   0  0
    5.6227   -0.1460    0.0000 C   0  0
    6.4477   -0.1535    0.0000 C   0  0
    6.8666    0.5572    0.0000 N   0  0
    6.8536   -0.8716    0.0000 O   0  0
    7.6916    0.5497    0.0000 O   0  0
  2  3  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  1  0
  4  6  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  5  1  1  0
 18 21  1  0
  8 10  1  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
  7 11  1  0
 23 24  1  0
 23 25  2  0
 11 12  1  0
 24 26  1  0
M  END

><pIC50 value against TTDS00095>
9

><pIC50 value against TTDR01156>
9.18708664335714

$$$$

  SciTegic04151115542D

 27 28  0  0  0  0            999 V2000
   -4.3473   -7.7375    0.0000 C   0  0
   -4.3484   -8.5648    0.0000 C   0  0
   -3.6336   -8.9777    0.0000 C   0  0
   -2.9172   -8.5644    0.0000 C   0  0
   -3.6354   -7.3247    0.0000 C   0  0
   -3.6379   -6.4997    0.0000 O   0  0
   -4.3536   -6.0893    0.0000 C   0  0
   -4.3560   -5.2643    0.0000 C   0  0
   -2.9197   -7.7351    0.0000 C   0  0
   -2.9271   -5.2601    0.0000 C   0  0
   -2.2065   -7.3204    0.0000 N   0  0
   -1.4908   -7.7307    0.0000 C   0  0
   -0.7776   -7.3161    0.0000 C   0  0
   -1.4883   -8.5557    0.0000 O   0  0
   -0.0618   -7.7264    0.0000 C   0  0
   -0.7801   -6.4911    0.0000 O   0  0
   -1.4958   -6.0807    0.0000 C   0  0
   -2.2090   -6.4954    0.0000 C   0  0
   -2.9247   -6.0851    0.0000 C   0  0
    0.6514   -7.3117    0.0000 C   0  0
    1.3671   -7.7221    0.0000 C   0  0
    2.0803   -7.3074    0.0000 C   0  0
    2.7960   -7.7177    0.0000 C   0  0
    3.5092   -7.3031    0.0000 C   0  0
    4.2250   -7.7134    0.0000 N   0  0
    3.5067   -6.4781    0.0000 O   0  0
    4.9382   -7.2987    0.0000 O   0  0
  5  6  1  0
 12 14  2  0
  1  2  2  0
 13 15  1  0
  6  7  1  0
 13 16  1  0
  3  4  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  4  9  1  0
 18 19  1  0
 15 20  1  0
 10 19  1  0
 20 21  1  0
  9  5  2  0
 21 22  1  0
  9 11  1  0
 22 23  1  0
  5  1  1  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 24 26  2  0
 12 13  1  0
 25 27  1  0
  8 10  1  0
M  END

><pIC50 value against TTDS00095>
6.2518119729938

><pIC50 value against TTDR01156>
5.80410034759077

$$$$

          11280715142D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -1.0708   -0.0500    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7833    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.3833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2083    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9208   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2250   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3500    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417    1.2208    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6333   -1.3042    0.0000 Br  0  0  0  0  0  0           0  0  0
   -3.1958   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3625   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8 11  1  0     0  0
  9  4  1  0     0  0
 10  8  1  0     0  0
 11 24  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14  7  2  0     0  0
 15 10  1  0     0  0
 16  9  2  0     0  0
 17 11  2  0     0  0
 18  1  1  0     0  0
 19  6  2  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
 24 28  1  0     0  0
 25 10  2  0     0  0
 26 15  2  0     0  0
 27 18  1  0     0  0
 28 29  1  0     0  0
 29 27  1  0     0  0
 30 25  1  0     0  0
 31 30  2  0     0  0
  4  5  2  0     0  0
 14 16  1  0     0  0
 22  7  1  0     0  0
 26 31  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6

><pIC50 value against TTDR01156>
5

$$$$

  SciTegic10121214052D

 58 62  0  0  1  0            999 V2000
    2.0665    1.0022    0.0000 C   0  0
    1.2590    0.9028    0.0000 C   0  0
   -2.7209   -0.2651    0.0000 C   0  0
   -2.7167   -1.0851    0.0000 N   0  0
    2.2406    1.8097    0.0000 N   0  0
   -1.2921   -0.2402    0.0000 N   0  0
   -2.0002   -2.3275    0.0000 C   0  0
   -2.0127    0.1573    0.0000 C   0  0  1  0  0  0
    0.1408   -1.0478    0.0000 N   0  0
   -0.5839    0.1698    0.0000 C   0  0
   -1.2879   -1.9175    0.0000 N   0  0
    0.1408   -1.8802    0.0000 C   0  0
    2.6339    0.3934    0.0000 C   0  0
   -2.7167   -1.9175    0.0000 C   0  0  1  0  0  0
    0.1367   -0.2278    0.0000 C   0  0  2  0  0  0
    0.9194    1.6606    0.0000 C   0  0
    0.8449    0.1946    0.0000 C   0  0
    1.5282    2.2198    0.0000 C   0  0
   -0.5839   -2.2778    0.0000 C   0  0  2  0  0  0
   -3.4414    0.1449    0.0000 O   0  0
    2.3772   -0.3893    0.0000 C   0  0
    3.4290    0.5673    0.0000 C   0  0
   -2.0002   -3.1475    0.0000 O   0  0
   -0.5963    1.0022    0.0000 O   0  0
    0.8449   -2.2902    0.0000 O   0  0
    3.7397   -0.8242    0.0000 C   0  0
    2.9321   -0.9981    0.0000 C   0  0
    3.9882   -0.0414    0.0000 C   0  0
   -2.0251    0.9774    0.0000 C   0  0  2  0  0  0
    2.9735   -4.3899    0.0000 O   0  0
   -3.4373   -0.6750    0.0000 C   0  0
    2.9818   -3.5450    0.0000 C   0  0
    4.7957    0.1449    0.0000 O   0  0
    2.6836   -1.7932    0.0000 O   0  0
    0.1408    1.9215    0.0000 C   0  0
   -3.4373   -2.3275    0.0000 C   0  0
    1.3542    3.0273    0.0000 C   0  0
   -0.5963   -3.0978    0.0000 C   0  0
    3.7024   -3.1475    0.0000 C   0  0
    2.2737   -3.1350    0.0000 C   0  0
   -2.7457    1.3873    0.0000 C   0  0
   -1.3170    1.4122    0.0000 C   0  0
    5.3548   -0.4638    0.0000 C   0  0
    3.2427   -2.3896    0.0000 C   0  0
    0.1160   -3.5201    0.0000 C   0  0
   -4.1372   -1.0851    0.0000 C   0  0
    1.5530   -3.5450    0.0000 C   0  0
    0.8325   -3.1226    0.0000 C   0  0
   -0.0373    2.7167    0.0000 C   0  0
    4.4105   -3.5823    0.0000 C   0  0
   -4.1372   -1.9175    0.0000 C   0  0
    0.5715    3.2882    0.0000 C   0  0
   -2.7540    2.2198    0.0000 C   0  0
   -1.5410    0.8793    0.0000 H   0  0
   -2.9661   -2.7353    0.0000 H   0  0
    0.5042    0.5682    0.0000 H   0  0
   -0.0272   -2.9748    0.0000 H   0  0
   -2.2020    1.8912    0.0000 H   0  0
  2  1  2  0
  3  8  1  0
  4  3  1  0
  5  1  1  0
  6 10  1  0
  7 11  1  0
  8  6  1  0
  9 15  1  0
 10 15  1  0
 11 19  1  0
 12  9  1  0
 13  1  1  0
 14  4  1  0
 15 17  1  6
 16  2  1  0
 17  2  1  0
 18  5  1  0
 19 12  1  0
 20  3  2  0
 21 13  2  0
 22 13  1  0
 23  7  2  0
 24 10  2  0
 25 12  2  0
 26 28  1  0
 27 21  1  0
 28 22  2  0
  8 29  1  6
 30 32  2  0
 31  4  1  0
 32 40  1  0
 33 28  1  0
 34 27  1  0
 35 16  1  0
 14 36  1  1
 37 18  1  0
 19 38  1  6
 39 32  1  0
 40 47  1  0
 41 29  1  0
 29 42  1  6
 43 33  1  0
 44 34  1  0
 45 38  1  0
 46 31  1  0
 47 48  1  0
 48 45  1  0
 49 35  2  0
 50 39  1  0
 51 46  1  0
 52 37  2  0
 53 41  1  0
 16 18  2  0
 27 26  2  0
 52 49  1  0
  7 14  1  0
 51 36  1  0
  8 54  1  1
 14 55  1  6
 15 56  1  1
 19 57  1  1
 29 58  1  1
M  END

><pIC50 value against TTDS00095>
9.69897000433602

><pIC50 value against TTDR01156>
9.69897000433602

$$$$

          11280715342D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   -0.9583    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6708    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083   -0.7875    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9583    1.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7625   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6625   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4750    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9000    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8083   -1.6125    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  6  2  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7 13  2  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
 13 12  1  0     0  0
 14 11  2  0     0  0
 15  3  1  0     0  0
 16 19  2  0     0  0
 17  2  1  0     0  0
 18 17  1  0     0  0
 19 23  1  0     0  0
 20 22  2  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 18  2  0     0  0
 24  8  1  0     0  0
 25  8  1  0     0  0
 14  7  1  0     0  0
 16 20  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.76442105666987

><pIC50 value against TTDR01156>
6.76442105666987

$$$$

  CDK    9/16/09,9:45

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.1245  -14.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938  -15.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864  -15.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984  -14.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4547  -14.4832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0093  -15.0993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848  -14.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652  -14.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517  -14.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573  -13.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2766  -13.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9919  -13.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292  -16.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391  -17.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752  -17.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2894  -18.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666  -18.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323  -17.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201  -17.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095  -14.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262  -13.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3036  -14.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186  -14.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316  -14.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467  -14.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597  -14.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747  -14.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878  -14.3837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8765  -15.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027  -14.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381  -14.8105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  0  0  0  0 
  2 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  1 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 21  2  0  0  0  0 
  3  4  2  0  0  0  0 
 20 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
  7  8  2  0  0  0  0 
 25 26  1  0  0  0  0 
  8  9  1  0  0  0  0 
 26 27  1  0  0  0  0 
  9 10  2  0  0  0  0 
 27 28  1  0  0  0  0 
 10 11  1  0  0  0  0 
 27 29  2  0  0  0  0 
 11 12  2  0  0  0  0 
 28 30  1  0  0  0  0 
 12  7  1  0  0  0  0 
  9 31  1  0  0  0  0 
 31  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.83863199776503

><pIC50 value against TTDR01156>
7.36653154442041

$$$$

          11280715422D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   -1.4083   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750    0.4083    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7333    0.3708    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.4083   -0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7875    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -0.8875    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1833    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458    1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9250    2.5833    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  2  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9 13  1  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12  7  1  0     0  0
 13 15  1  0     0  0
 14 12  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 14  1  0     0  0
 18 10  2  0     0  0
 19 11  2  0     0  0
  6  5  2  0     0  0
 19 18  1  0     0  0
M  END

><pIC50 value against TTDS00095>
6.46852108295774

><pIC50 value against TTDR01156>
6.46852108295774

$$$$

  SciTegic01161211242D

 32 34  0  0  0  0            999 V2000
   -1.4514   -9.4358    0.0000 C   0  0
   -1.4533  -10.2602    0.0000 C   0  0
   -0.7399  -10.6760    0.0000 C   0  0
   -0.0200  -10.2599    0.0000 C   0  0
   -0.0255   -9.4281    0.0000 C   0  0
   -0.7385   -9.0246    0.0000 C   0  0
   -2.1683   -9.0251    0.0000 O   0  0
   -2.1703  -10.6751    0.0000 O   0  0
    0.6914   -9.0174    0.0000 C   0  0
    1.4023   -9.4271    0.0000 C   0  0
    2.1160   -9.0159    0.0000 C   0  0
    2.1160   -8.1898    0.0000 O   0  0
    3.5492   -9.0121    0.0000 C   0  0
    4.2633   -9.4267    0.0000 C   0  0
    4.9761   -9.0117    0.0000 C   0  0
    4.9762   -8.1848    0.0000 C   0  0
    4.2536   -7.7743    0.0000 C   0  0
    3.5442   -8.1916    0.0000 C   0  0
    5.6931   -7.7699    0.0000 C   0  0
    5.6931   -6.9444    0.0000 O   0  0
   -2.8855  -10.2596    0.0000 C   0  0
   -3.6012  -10.6739    0.0000 C   0  0
   -4.3120  -10.2556    0.0000 C   0  0
   -5.0232  -10.6692    0.0000 C   0  0
   -5.0244  -11.4957    0.0000 C   0  0
   -4.3083  -11.9067    0.0000 C   0  0
   -3.5959  -11.4950    0.0000 C   0  0
   -2.8835   -9.4364    0.0000 C   0  0
   -4.3098   -9.4342    0.0000 Cl  0  0
    2.8337   -9.4228    0.0000 N   0  0
    6.4043   -8.1880    0.0000 N   0  0
    7.1192   -7.7762    0.0000 O   0  0
 11 12  2  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
 19 20  2  0
  8 21  1  0
  1  2  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
  3  4  2  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 27 22  1  0
  1  7  1  0
  7 28  1  0
  2  8  1  0
 23 29  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 19 31  1  0
 11 30  1  0
 30 13  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00095>
5.92081875395237

><pIC50 value against TTDR01156>
5.92081875395237

$$$$

  SciTegic10121214052D

 50 53  0  0  1  0            999 V2000
    1.4988    0.0083    0.0000 N   0  0
    4.3510    0.0332    0.0000 C   0  0
    5.5094   -0.6394    0.0000 N   0  0
    0.7765   -2.8564    0.0000 C   0  0
    2.9187   -1.5984    0.0000 N   0  0
    2.1839    0.4193    0.0000 C   0  0
    1.4988   -2.3914    0.0000 N   0  0
    0.0623   -1.6192    0.0000 N   0  0
    4.6874   -0.7266    0.0000 C   0  0
    0.0540   -0.0125    0.0000 C   0  0
    2.9187   -2.4537    0.0000 C   0  0
    0.7598    0.4110    0.0000 C   0  0  2  0  0  0
    2.9062    0.0125    0.0000 C   0  0  2  0  0  0
    5.6713    0.1744    0.0000 C   0  0
    4.9614    0.5812    0.0000 C   0  0
    0.0623   -2.4537    0.0000 C   0  0  2  0  0  0
    0.0540   -0.8138    0.0000 C   0  0
    3.6287    0.4317    0.0000 C   0  0
    2.2088   -2.8564    0.0000 C   0  0  2  0  0  0
    0.7765   -3.6785    0.0000 O   0  0
   -0.6684    0.3944    0.0000 O   0  0
    5.7585   -4.0853    0.0000 C   0  0
    2.1839    1.2538    0.0000 O   0  0
    3.6287   -2.8564    0.0000 O   0  0
    5.7585   -4.8867    0.0000 O   0  0
    6.0575   -1.2497    0.0000 O   0  0
    0.7598    1.2331    0.0000 C   0  0  2  0  0  0
   -0.6477   -1.1999    0.0000 C   0  0
    6.4518   -3.6785    0.0000 O   0  0
    6.3938    0.5812    0.0000 C   0  0
    4.9614    1.4033    0.0000 C   0  0
   -0.6477   -2.8564    0.0000 C   0  0
    2.2046   -3.6785    0.0000 C   0  0
    5.0610   -3.6785    0.0000 C   0  0
    0.0374    1.6316    0.0000 C   0  0
    1.4614    1.6523    0.0000 C   0  0
    6.0450   -2.0843    0.0000 C   0  0
    4.3510   -4.1020    0.0000 C   0  0
    2.9187   -4.1020    0.0000 C   0  0
   -1.3659   -1.6192    0.0000 C   0  0
    3.6287   -3.6785    0.0000 C   0  0
    5.6713    1.8267    0.0000 C   0  0
    6.3938    1.4157    0.0000 C   0  0
    0.0291    2.4620    0.0000 C   0  0
   -1.3659   -2.4537    0.0000 C   0  0
    1.4429    0.8736    0.0000 H   0  0
    2.9614    0.8357    0.0000 H   0  0
    0.0633   -3.2787    0.0000 H   0  0
    2.8956   -3.3135    0.0000 H   0  0
    0.7456    2.0580    0.0000 H   0  0
  2 18  1  0
  3  9  1  0
  4 16  1  0
  5 13  1  0
  6  1  1  0
  7 19  1  0
  8 17  1  0
  9  2  2  0
 10 12  1  0
 11  5  1  0
 12  1  1  0
 13  6  1  0
 14 15  1  0
 15  2  1  0
 16  8  1  0
 17 10  1  0
 13 18  1  6
 19 11  1  0
 20  4  2  0
 21 10  2  0
 22 34  1  0
 23  6  2  0
 24 11  2  0
 25 22  2  0
 26  3  1  0
 12 27  1  6
 28  8  1  0
 29 22  1  0
 30 14  2  0
 31 15  2  0
 16 32  1  1
 19 33  1  6
 34 38  1  0
 35 27  1  0
 27 36  1  6
 37 26  1  0
 38 41  1  0
 39 33  1  0
 40 28  1  0
 41 39  1  0
 42 31  1  0
 43 42  2  0
 44 35  1  0
 45 40  1  0
 14  3  1  0
  4  7  1  0
 32 45  1  0
 43 30  1  0
 12 46  1  1
 13 47  1  1
 16 48  1  6
 19 49  1  1
 27 50  1  1
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01156>
7.82390874094432

$$$$

  SciTegic10121214052D

 52 55  0  0  1  0            999 V2000
    4.3979    0.4182    0.0000 C   0  0
    2.9610    0.3976    0.0000 C   0  0  1  0  0  0
    0.1036    0.3685    0.0000 C   0  0
    0.1160   -0.4597    0.0000 N   0  0
    2.9734   -0.4266    0.0000 N   0  0
    1.5323    0.3851    0.0000 N   0  0
    2.2404    0.8034    0.0000 C   0  0
    3.6649    0.8200    0.0000 C   0  0
    4.4891   -0.4017    0.0000 C   0  0
    5.2966   -0.5632    0.0000 N   0  0
    0.8241   -1.7020    0.0000 C   0  0
    0.8075    0.7827    0.0000 C   0  0  1  0  0  0
    5.1433    0.7578    0.0000 C   0  0
    1.5447   -1.2838    0.0000 N   0  0
    2.9692   -1.2548    0.0000 C   0  0
    0.1160   -1.2838    0.0000 C   0  0  1  0  0  0
    5.7066    0.1615    0.0000 C   0  0
    2.2404   -1.6441    0.0000 C   0  0  2  0  0  0
   -0.6170    0.7661    0.0000 O   0  0
    2.2362    1.6275    0.0000 O   0  0
    0.8241   -2.5220    0.0000 O   0  0
    3.6649    1.6399    0.0000 O   0  0
    3.6649   -1.6647    0.0000 O   0  0
    0.8075    1.6109    0.0000 C   0  0  2  0  0  0
    5.7935   -3.7561    0.0000 O   0  0
   -0.6046   -0.0497    0.0000 C   0  0
    5.8059   -2.9319    0.0000 C   0  0
    5.6527   -1.3169    0.0000 C   0  0
    5.3960    1.5405    0.0000 C   0  0
    6.5017    0.3313    0.0000 C   0  0
   -0.6046   -1.7020    0.0000 C   0  0
    2.2362   -2.4723    0.0000 C   0  0
    6.5265   -2.5220    0.0000 C   0  0
    5.0936   -2.5095    0.0000 C   0  0
    0.0870    2.0126    0.0000 C   0  0
    1.5157    2.0375    0.0000 C   0  0
    6.4644   -1.3914    0.0000 C   0  0
    2.9361   -2.8947    0.0000 C   0  0
   -1.3127   -0.4597    0.0000 C   0  0
    4.3772   -2.9113    0.0000 C   0  0
    3.6649   -2.4889    0.0000 C   0  0
    6.1911    1.7269    0.0000 C   0  0
    6.7501    1.1181    0.0000 C   0  0
    7.2429   -2.9485    0.0000 C   0  0
   -1.3127   -1.2838    0.0000 C   0  0
    0.0663    2.8450    0.0000 C   0  0
    6.8247   -2.1410    0.0000 C   0  0
    3.8817    0.4694    0.0000 H   0  0
    1.3613    1.4631    0.0000 H   0  0
   -0.1231   -2.1535    0.0000 H   0  0
    2.7987   -2.3666    0.0000 H   0  0
    0.8191    2.4857    0.0000 H   0  0
  2  8  1  1
  3 12  1  0
  4  3  1  0
  5  2  1  0
  6  7  1  0
  7  2  1  0
  8  1  1  0
  9  1  2  0
 10  9  1  0
 11 14  1  0
 12  6  1  0
 13  1  1  0
 14 18  1  0
 15  5  1  0
 16  4  1  0
 17 13  2  0
 18 15  1  0
 19  3  2  0
 20  7  2  0
 21 11  2  0
 22  8  2  0
 23 15  2  0
 12 24  1  6
 25 27  2  0
 26  4  1  0
 27 34  1  0
 28 10  1  0
 29 13  1  0
 30 17  1  0
 16 31  1  1
 18 32  1  6
 33 27  1  0
 34 40  1  0
 35 24  1  0
 24 36  1  6
 37 28  1  0
 38 32  1  0
 39 26  1  0
 40 41  1  0
 41 38  1  0
 42 29  2  0
 43 42  1  0
 44 33  1  0
 45 39  1  0
 46 35  1  0
 47 37  1  0
 10 17  1  0
 30 43  2  0
 11 16  1  0
 45 31  1  0
  2 48  1  6
 12 49  1  1
 16 50  1  6
 18 51  1  1
 24 52  1  1
M  END

><pIC50 value against TTDS00095>
7.82390874094432

><pIC50 value against TTDR01156>
7.82390874094432

$$$$

          11280715202D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    6.5792   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500    1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9292    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1667   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4042   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3375   -5.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9292   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4 10  2  0     0  0
  5  3  1  0     0  0
  6 18  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12  1  2  0     0  0
 13  6  2  0     0  0
 14  8  2  0     0  0
 15 17  2  0     0  0
 16  1  1  0     0  0
 17 10  1  0     0  0
 18 21  1  0     0  0
 19  8  1  0     0  0
 20 16  1  0     0  0
 21 23  1  0     0  0
 22 19  1  0     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
  9  2  2  0     0  0
 11  5  2  0     0  0
M  END

><pIC50 value against TTDS00095>
7.74472749489669

><pIC50 value against TTDR01156>
7.74472749489669

$$$$

          11280715242D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    0.3917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7125    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0333   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3833    1.6833    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
   -3.8125    1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8375    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333    2.1458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1167   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 24  1  0     0  0
  8 14  2  0     0  0
  9  8  1  0     0  0
 10  7  2  0     0  0
 11  6  1  0     0  0
 12  6  2  0     0  0
 13 11  2  0     0  0
 14 12  1  0     0  0
 15  7  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 18  1  0     0  0
 22 15  1  0     0  0
 23  5  1  0     0  0
 24 26  1  0     0  0
 25 23  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 25  1  0     0  0
  5  2  2  0     0  0
 13  8  1  0     0  0
 18 20  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.16749108729376

><pIC50 value against TTDR01156>
8.16749108729376

$$$$

  SciTegic04151115542D

 33 35  0  0  0  0            999 V2000
   -3.8723  -12.4375    0.0000 C   0  0
   -3.8734  -13.2648    0.0000 C   0  0
   -3.1586  -13.6777    0.0000 C   0  0
   -2.4422  -13.2644    0.0000 C   0  0
   -2.4450  -12.4338    0.0000 C   0  0
   -3.1604  -12.0247    0.0000 C   0  0
   -4.5868  -12.0251    0.0000 O   0  0
   -4.5870  -11.2001    0.0000 C   0  0
   -1.7321  -12.0186    0.0000 C   0  0
   -1.0161  -12.4284    0.0000 C   0  0
   -1.0130  -13.2534    0.0000 C   0  0
   -0.2970  -13.6632    0.0000 O   0  0
   -3.1588  -14.5027    0.0000 C   0  0
   -2.4444  -14.9154    0.0000 O   0  0
   -2.4446  -15.7404    0.0000 C   0  0
   -3.1596  -16.1484    0.0000 C   0  0
   -3.1602  -16.9726    0.0000 C   0  0
   -2.4453  -17.3861    0.0000 C   0  0
   -1.7283  -16.9693    0.0000 C   0  0
   -1.7313  -16.1465    0.0000 C   0  0
   -1.0188  -15.7305    0.0000 N   0  0
   -1.0228  -14.9055    0.0000 C   0  0
   -0.3104  -14.4896    0.0000 C   0  0
   -1.7393  -14.4965    0.0000 O   0  0
    0.4017  -14.9061    0.0000 C   0  0
    1.1186  -14.4977    0.0000 C   0  0
    1.8307  -14.9143    0.0000 C   0  0
    2.5475  -14.5059    0.0000 C   0  0
    3.2596  -14.9224    0.0000 C   0  0
    3.9764  -14.5140    0.0000 C   0  0
    4.6885  -14.9305    0.0000 N   0  0
    3.9811  -13.6890    0.0000 O   0  0
    5.4053  -14.5221    0.0000 O   0  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  5  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 23 25  1  0
 12 23  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
  3 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  1  7  1  0
 30 31  1  0
 14 15  1  0
 30 32  2  0
  3  4  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00095>
7.51286162452281

><pIC50 value against TTDR01156>
6.68402965454308

$$$$

  CDK    9/16/09,10:8

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.7033  -26.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324  -26.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8469  -25.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4178  -25.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324  -27.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5613  -26.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2758  -25.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9902  -26.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7048  -25.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4586  -26.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0106  -25.6551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5980  -24.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7911  -25.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9336  -24.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7541  -24.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4486  -23.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0896  -23.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899  -25.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2758  -26.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754  -27.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9949  -27.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7060  -27.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5636  -27.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8482  -27.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348  -27.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1354  -28.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555  -28.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5660  -28.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2  5  2  0  0  0  0 
 14 16  2  0  0  0  0 
  8  9  1  0  0  0  0 
 15 17  1  0  0  0  0 
  4  1  1  0  0  0  0 
  1 18  2  0  0  0  0 
  9 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
  3  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22  1  1  0  0  0  0 
  6  7  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  2  0  0  0  0 
 13  9  2  0  0  0  0 
 26 27  1  0  0  0  0 
  2  3  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.05305672930217

><pIC50 value against TTDR01156>
5.42596873227228

$$$$

  SciTegic01161211242D

 31 33  0  0  0  0            999 V2000
   -1.0889   -2.2625    0.0000 C   0  0
   -1.0901   -3.0898    0.0000 C   0  0
   -0.3753   -3.5027    0.0000 C   0  0
    0.3412   -3.0894    0.0000 C   0  0
    0.3383   -2.2588    0.0000 C   0  0
   -0.3771   -1.8497    0.0000 C   0  0
   -1.8035   -1.8501    0.0000 O   0  0
   -2.5179   -2.2628    0.0000 C   0  0
   -1.8049   -3.5018    0.0000 O   0  0
   -2.5190   -3.0887    0.0000 C   0  0
   -3.2338   -3.5006    0.0000 C   0  0
   -3.9493   -3.0890    0.0000 C   0  0
   -4.6614   -3.5002    0.0000 C   0  0
   -4.6603   -4.3261    0.0000 C   0  0
   -3.9455   -4.7390    0.0000 C   0  0
   -3.2342   -4.3254    0.0000 C   0  0
    1.0512   -1.8436    0.0000 C   0  0
    1.7672   -2.2534    0.0000 C   0  0
    2.4802   -1.8383    0.0000 C   0  0
    3.1962   -2.2481    0.0000 N   0  0
    2.4770   -1.0133    0.0000 O   0  0
    3.9091   -1.8329    0.0000 C   0  0
    4.6211   -2.2444    0.0000 C   0  0
    5.3335   -1.8299    0.0000 C   0  0
    5.3308   -1.0041    0.0000 C   0  0
    4.6098   -0.5944    0.0000 C   0  0
    3.9003   -1.0113    0.0000 C   0  0
    6.0432   -0.5879    0.0000 C   0  0
    6.7598   -0.9968    0.0000 N   0  0
    6.0390    0.2371    0.0000 O   0  0
    7.4721   -0.5806    0.0000 O   0  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
  5 17  1  0
 17 18  1  0
  2  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 19 21  2  0
  2  3  1  0
 20 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
  1  2  2  0
 25 28  1  0
 13 14  2  0
 28 29  1  0
  1  7  1  0
 28 30  2  0
 14 15  1  0
 29 31  1  0
M  END

><pIC50 value against TTDS00095>
6.15490195998574

><pIC50 value against TTDR01156>
6.15490195998574

$$$$

  SciTegic01161211242D

 24 26  0  0  0  0            999 V2000
   13.1259  -20.5060    0.0000 C   0  0
   13.8458  -20.0899    0.0000 C   0  0
   13.8403  -19.2579    0.0000 C   0  0
   13.1273  -18.8544    0.0000 C   0  0
   14.5573  -18.8472    0.0000 C   0  0
   15.2683  -19.2569    0.0000 C   0  0
   15.9821  -18.8457    0.0000 C   0  0
   15.9821  -18.0195    0.0000 O   0  0
   17.4152  -18.8419    0.0000 C   0  0
   18.1294  -19.2566    0.0000 C   0  0
   18.8423  -18.8415    0.0000 C   0  0
   18.8424  -18.0145    0.0000 C   0  0
   18.1197  -17.6040    0.0000 C   0  0
   17.4102  -18.0213    0.0000 C   0  0
   19.5594  -17.5997    0.0000 C   0  0
   19.5594  -16.7740    0.0000 O   0  0
   12.4117  -20.0911    0.0000 C   0  0
   12.4172  -19.2675    0.0000 C   0  0
   11.6357  -19.0077    0.0000 O   0  0
   11.1470  -19.6708    0.0000 C   0  0
   11.6267  -20.3402    0.0000 O   0  0
   16.6997  -19.2526    0.0000 N   0  0
   20.2707  -18.0176    0.0000 N   0  0
   20.9856  -17.6059    0.0000 O   0  0
  6  7  1  0
  7  8  2  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 17 18  2  0
 17  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
  4 18  1  0
  3  5  1  0
  5  6  1  0
 15 23  1  0
  7 22  1  0
 22  9  1  0
 23 24  1  0
M  END

><pIC50 value against TTDS00095>
6.39794000867204

><pIC50 value against TTDR01156>
6.39794000867204

$$$$

  SciTegic01161211242D

 26 27  0  0  0  0            999 V2000
   -2.2431   -9.6416    0.0000 C   0  0
   -2.2443  -10.4690    0.0000 C   0  0
   -1.5294  -10.8819    0.0000 C   0  0
   -0.8130  -10.4685    0.0000 C   0  0
   -0.8159   -9.6380    0.0000 C   0  0
   -1.5312   -9.2289    0.0000 C   0  0
   -2.9577   -9.2293    0.0000 O   0  0
   -2.9591  -10.8809    0.0000 O   0  0
   -3.6732  -10.4679    0.0000 C   0  0
   -0.1029   -9.2228    0.0000 C   0  0
    0.6131   -9.6326    0.0000 C   0  0
    1.3260   -9.2174    0.0000 C   0  0
    2.0420   -9.6272    0.0000 N   0  0
    1.3229   -8.3924    0.0000 O   0  0
    2.7549   -9.2120    0.0000 C   0  0
    3.4669   -9.6236    0.0000 C   0  0
    4.1793   -9.2091    0.0000 C   0  0
    4.1767   -8.3832    0.0000 C   0  0
    3.4556   -7.9736    0.0000 C   0  0
    2.7462   -8.3905    0.0000 C   0  0
    4.8890   -7.9671    0.0000 C   0  0
    5.6056   -8.3759    0.0000 N   0  0
    4.8848   -7.1421    0.0000 O   0  0
    6.3180   -7.9598    0.0000 O   0  0
   -3.6725   -9.6429    0.0000 C   0  0
   -4.3880  -10.8798    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  1  7  1  0
 13 15  1  0
  7 25  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
  2  8  1  0
 17 18  2  0
 18 19  1  0
  8  9  1  0
 19 20  2  0
 20 15  1  0
  4  5  1  0
 18 21  1  0
  5 10  1  0
 21 22  1  0
  2  3  1  0
 21 23  2  0
 10 11  1  0
 22 24  1  0
  5  6  2  0
 11 12  1  0
  9 26  1  0
M  END

><pIC50 value against TTDS00095>
5.53760200210104

><pIC50 value against TTDR01156>
5.53760200210104

$$$$

          11280715302D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    5.6125    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625    0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9750    1.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5792    1.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -0.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6667   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1583   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6083    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3375   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13  9  2  0     0  0
 14  8  1  0     0  0
 15  7  1  0     0  0
 16 10  1  0     0  0
 17 16  2  0     0  0
 18 16  1  0     0  0
 19 18  2  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 14 12  2  0     0  0
 20 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
5.60205999132796

><pIC50 value against TTDR01156>
5.60205999132796

$$$$

  SciTegic01161211223D

 23 24  0  0  0  0            999 V2000
    6.3948   -4.0024    0.0000 C   0  0
    6.1317   -4.7866    0.0000 C   0  0
    6.7936   -5.2792    0.0000 N   0  0
    7.4676   -4.7998    0.0000 C   0  0
    7.2176   -4.0140    0.0000 C   0  0
    5.9906   -3.2830    0.0000 C   0  0
    5.1657   -3.2722    0.0000 C   0  0
    4.7625   -2.5524    0.0000 C   0  0
    5.1833   -1.8435    0.0000 O   0  0
    3.9366   -2.5418    0.0000 C   0  0
    8.2015   -5.1754    0.0000 C   0  0
    8.8941   -4.7272    0.0000 C   0  0
    9.6286   -5.1030    0.0000 C   0  0
    9.6737   -5.9274    0.0000 O   0  0
   10.3246   -4.6553    0.0000 N   0  0
   11.0580   -5.0331    0.0000 O   0  0
    6.7849   -6.1042    0.0000 C   0  0
    3.5359   -1.8221    0.0000 C   0  0
    2.7107   -1.8111    0.0000 C   0  0
    2.2877   -2.5216    0.0000 C   0  0
    2.6959   -3.2446    0.0000 C   0  0
    3.5197   -3.2520    0.0000 C   0  0
    3.9586   -1.1136    0.0000 C   0  0
  1  2  2  0
 11 12  2  0
  1  6  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
 13 15  1  0
  2  3  1  0
 15 16  1  0
  7  8  1  0
  3 17  1  0
  3  4  1  0
 10 18  2  0
  4  5  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
 22 10  1  0
  4 11  1  0
 18 23  1  0
M  END

><pIC50 value against TTDS00095>
6.4089353929735

><pIC50 value against TTDR01156>
6.4089353929735

$$$$

  SciTegic10121214052D

 51 54  0  0  1  0            999 V2000
   -0.2083    0.3708    0.0000 C   0  0
   -0.1958   -0.4542    0.0000 N   0  0
    1.2167    0.3833    0.0000 N   0  0
    4.0792    0.4208    0.0000 C   0  0
    4.9792   -0.5667    0.0000 N   0  0
    0.5125   -1.6917    0.0000 C   0  0
    0.4917    0.7833    0.0000 C   0  0  1  0  0  0
    2.6625   -0.4292    0.0000 N   0  0
    1.9292    0.8083    0.0000 C   0  0
    1.2375   -1.2792    0.0000 N   0  0
    4.1750   -0.4042    0.0000 C   0  0
    2.6542   -1.2542    0.0000 C   0  0
   -0.1958   -1.2792    0.0000 C   0  0  1  0  0  0
    2.6417    0.3958    0.0000 C   0  0  2  0  0  0
    4.8292    0.7583    0.0000 C   0  0
    5.3917    0.1583    0.0000 C   0  0
    3.3500    0.8208    0.0000 C   0  0
    1.9292   -1.6417    0.0000 C   0  0  2  0  0  0
   -0.9333    0.7708    0.0000 O   0  0
    0.5125   -2.5167    0.0000 O   0  0
    1.9250    1.6333    0.0000 O   0  0
    3.3500   -1.6667    0.0000 O   0  0
    0.4917    1.6083    0.0000 C   0  0  2  0  0  0
    5.4792   -3.7542    0.0000 O   0  0
   -0.9125   -0.0417    0.0000 C   0  0
    5.4917   -2.9292    0.0000 C   0  0
    5.3375   -1.4792    0.0000 C   0  0
    6.8667   -0.9667    0.0000 N   0  0
    6.1875    0.3333    0.0000 C   0  0
    5.0792    1.5458    0.0000 C   0  0
   -0.9125   -1.6917    0.0000 C   0  0
    1.9250   -2.4667    0.0000 C   0  0
    6.1500   -1.5542    0.0000 C   0  0
    6.2167   -2.5167    0.0000 C   0  0
    4.7750   -2.5042    0.0000 C   0  0
   -0.2250    2.0208    0.0000 C   0  0
    1.2000    2.0333    0.0000 C   0  0
    2.6292   -2.8917    0.0000 C   0  0
   -1.6250   -0.4542    0.0000 C   0  0
    4.0667   -2.9167    0.0000 C   0  0
    3.3500   -2.4917    0.0000 C   0  0
    6.4375    1.1208    0.0000 C   0  0
    5.8750    1.7208    0.0000 C   0  0
    6.9250   -2.9417    0.0000 C   0  0
   -1.6250   -1.2792    0.0000 C   0  0
   -0.2458    2.8458    0.0000 C   0  0
   -0.2237    1.4289    0.0000 H   0  0
   -0.4124   -2.1486    0.0000 H   0  0
    2.6716    1.2362    0.0000 H   0  0
    2.4948   -2.3630    0.0000 H   0  0
    0.4131    2.4684    0.0000 H   0  0
  2  1  1  0
  3  7  1  0
  4 17  1  0
  5 11  1  0
  6 13  1  0
  7  1  1  0
  8 14  1  0
  9  3  1  0
 10  6  1  0
 11  4  2  0
 12  8  1  0
 13  2  1  0
 14  9  1  0
 15  4  1  0
 16 15  2  0
 14 17  1  6
 18 10  1  0
 19  1  2  0
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 21  9  2  0
 22 12  2  0
  7 23  1  6
 24 26  2  0
 25  2  1  0
 26 35  1  0
 27  5  1  0
 28 33  1  0
 29 16  1  0
 30 15  1  0
 13 31  1  1
 18 32  1  6
 33 27  1  0
 34 26  1  0
 35 40  1  0
 36 23  1  0
 23 37  1  6
 38 32  1  0
 39 25  1  0
 40 41  1  0
 41 38  1  0
 42 43  1  0
 43 30  2  0
 44 34  1  0
 45 39  1  0
 46 36  1  0
 31 45  1  0
 12 18  1  0
  5 16  1  0
 29 42  2  0
  7 47  1  1
 13 48  1  6
 14 49  1  1
 18 50  1  1
 23 51  1  1
M  END

><pIC50 value against TTDS00095>
8.88605664769316

><pIC50 value against TTDR01156>
8.88605664769316

$$$$

  CDK    9/16/09,9:45

 31 33  0  0  0  0  0  0  0  0999 V2000
   -5.2450  -29.3567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511  -29.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251  -28.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025  -28.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110  -28.6767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118  -27.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005  -28.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841  -27.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2823  -27.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030  -26.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119  -27.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660  -26.6529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499  -27.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1335  -26.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500  -27.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5827  -27.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991  -26.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0153  -27.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271  -26.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433  -27.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595  -26.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758  -27.0695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1598  -25.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5921  -26.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4314  -27.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8623  -26.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636  -26.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949  -26.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7237  -25.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5264  -25.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0917  -25.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 14 16  1  0  0  0  0 
  3  4  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 25  1  0  0  0  0 
  9 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  7  2  0  0  0  0 
 28 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  2  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.16557929631847

><pIC50 value against TTDR01156>
6.90657831483776

$$$$

          11280715162D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    7.3792   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -2.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0917   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -2.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3875   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -2.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2292   -3.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9500   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 16  1  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10 21  2  0     0  0
 11  4  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 15  1  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 19  2  0     0  0
 18 12  2  0     0  0
 19 13  1  0     0  0
 20 11  1  0     0  0
 21 14  1  0     0  0
 22  4  2  0     0  0
 23 26  2  0     0  0
 24 11  2  0     0  0
 25 14  2  0     0  0
 26 25  1  0     0  0
 27 22  1  0     0  0
 28 27  2  0     0  0
 17 18  1  0     0  0
 28 24  1  0     0  0
 10 23  1  0     0  0
M  END

><pIC50 value against TTDS00095>
5.65757731917779

><pIC50 value against TTDR01156>
5.65757731917779

$$$$

  CDK    9/16/09,9:49

 28 29  0  0  0  0  0  0  0  0999 V2000
   13.1628  -19.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461  -20.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4320  -20.3574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4318  -19.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6461  -19.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3400  -19.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9262  -19.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1014  -19.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6894  -19.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1042  -20.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9276  -20.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1363  -19.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8622  -19.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5669  -19.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927  -19.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9975  -19.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7233  -19.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4280  -18.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1152  -18.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1497  -19.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8544  -18.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5803  -19.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8332  -18.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6015  -20.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8639  -19.9422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4526  -19.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6312  -19.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8628  -18.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 12 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  1  0  0  0  0 
  5  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  1  0  0  0  0 
 11  6  1  0  0  0  0 
 21 23  2  0  0  0  0 
  1  6  1  0  0  0  0 
 22 24  1  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  1  0  0  0  0 
  4 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
7.19044028536473

><pIC50 value against TTDR01156>
6.88272870434424

$$$$

          11280715202D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    5.5000   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9458    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4500    0.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5167   -0.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3000    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958    3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    3.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  9  2  0     0  0
  8 12  1  0     0  0
  9  8  1  0     0  0
 10  8  2  0     0  0
 11  5  1  0     0  0
 12 16  1  0     0  0
 13  1  1  0     0  0
 14  4  2  0     0  0
 15  4  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 17  1  0     0  0
 21 14  1  0     0  0
 22 15  2  0     0  0
 23 22  1  0     0  0
  2  7  1  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDS00095>
10.698970004336

><pIC50 value against TTDR01156>
10.698970004336

$$$$

          11280715242D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    0.3917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1542   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2833    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7125    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208    0.8583    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.1167   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4042   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 18  1  0     0  0
  8  7  2  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12 13  1  0     0  0
 13 10  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17  5  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 19  1  0     0  0
  5  2  2  0     0  0
 12 14  2  0     0  0
M  END

><pIC50 value against TTDS00095>
8.56863623584101

><pIC50 value against TTDR01156>
8.56863623584101

$$$$

          01230816042D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
   10.0902  -13.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0891  -14.2898    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8039  -14.7027    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5203  -14.2894    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5175  -13.4588    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8021  -13.0497    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2304  -13.0436    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9464  -13.4534    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6593  -13.0383    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9495  -14.2784    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3753  -13.4481    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0883  -13.0329    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8043  -13.4427    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5172  -13.0275    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2332  -13.4373    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9461  -13.0221    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6621  -13.4319    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9430  -12.1971    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6652  -14.2569    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3743  -14.7018    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6618  -14.2873    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9475  -14.6985    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9464  -15.5244    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6655  -15.9373    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3769  -15.5237    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0926  -15.9339    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0952  -16.7589    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8110  -17.1692    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3820  -17.1737    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8135  -17.9942    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5242  -16.7545    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2399  -17.1647    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5499  -17.4371    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9960  -16.8257    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1397  -18.1529    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3348  -17.9830    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7872  -18.5944    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0434  -19.3759    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8522  -19.5425    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3962  -18.9298    0.0000 C   0  0  0  0  0  0           0  0  0
  2 20  1  0     0  0
  8 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 27 29  2  0     0  0
  5  7  1  0     0  0
 28 30  1  6     0  0
 14 15  1  0     0  0
 28 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 32 36  1  0     0  0
 35 33  1  0     0  0
 34 32  2  0     0  0
 16 17  1  0     0  0
 35 36  2  0     0  0
 16 18  2  0     0  0
 36 37  1  0     0  0
  8  9  1  0     0  0
 37 38  2  0     0  0
 17 19  1  0     0  0
 38 39  1  0     0  0
  4  5  1  0     0  0
 39 40  2  0     0  0
 40 35  1  0     0  0
M  END

><pIC50 value against TTDS00095>
7.57348873863543

><pIC50 value against TTDR01156>
6.77728352885242

$$$$

  CDK    9/16/09,9:49

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.4592    2.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    1.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1867    1.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869    2.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    2.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9310    2.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4828    2.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    2.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    2.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723    2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8020    2.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.5782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    3.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5486    1.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  1  2  1  0  0  0  0 
  4 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  5  1  2  0  0  0  0 
 19 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00095>
6.90657831483776

><pIC50 value against TTDR01156>
6.87614835903291

$$$$

  SciTegic01161211242D

 27 28  0  0  0  0            999 V2000
   10.2361   -9.4250    0.0000 C   0  0
   10.2349  -10.2523    0.0000 C   0  0
   10.9497  -10.6652    0.0000 C   0  0
   11.6662  -10.2519    0.0000 C   0  0
   11.6633   -9.4213    0.0000 C   0  0
   10.9479   -9.0122    0.0000 C   0  0
    9.5215   -9.0126    0.0000 O   0  0
    9.5201  -10.6643    0.0000 O   0  0
    8.8060  -10.2512    0.0000 C   0  0
   12.3762   -9.0061    0.0000 C   0  0
   13.0922   -9.4159    0.0000 C   0  0
   13.8052   -9.0008    0.0000 C   0  0
   14.5212   -9.4106    0.0000 N   0  0
   13.8020   -8.1758    0.0000 O   0  0
   15.2341   -8.9954    0.0000 C   0  0
   15.9461   -9.4069    0.0000 C   0  0
   16.6585   -8.9924    0.0000 C   0  0
   16.6558   -8.1666    0.0000 C   0  0
   15.9348   -7.7569    0.0000 C   0  0
   15.2253   -8.1738    0.0000 C   0  0
   17.3682   -7.7504    0.0000 C   0  0
   18.0848   -8.1593    0.0000 N   0  0
   17.3640   -6.9254    0.0000 O   0  0
   18.7971   -7.7431    0.0000 O   0  0
    8.8066   -9.4262    0.0000 C   0  0
    8.0912  -10.6631    0.0000 C   0  0
    7.3770  -10.2501    0.0000 C   0  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  1  7  1  0
 13 15  1  0
  7 25  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
  2  8  1  0
 17 18  2  0
 18 19  1  0
  8  9  1  0
 19 20  2  0
 20 15  1  0
  4  5  1  0
 18 21  1  0
  5 10  1  0
 21 22  1  0
  2  3  1  0
 21 23  2  0
 10 11  1  0
 22 24  1  0
  5  6  2  0
 11 12  1  0
  9 26  1  0
  6  1  1  0
 26 27  1  0
M  END

><pIC50 value against TTDS00095>
5.76955107862173

><pIC50 value against TTDR01156>
5.76955107862173

$$$$
