
  SciTegic07061118172D

 30 33  0  0  0  0            999 V2000
   15.1319   -0.0333    0.0000 C   0  0
   15.1307   -0.8607    0.0000 C   0  0
   15.8456   -1.2735    0.0000 C   0  0
   16.5620   -0.8602    0.0000 C   0  0
   16.5591   -0.0297    0.0000 C   0  0
   15.8438    0.3795    0.0000 C   0  0
   14.4159   -1.2726    0.0000 O   0  0
   15.8454   -2.0985    0.0000 O   0  0
   17.2771   -1.2716    0.0000 O   0  0
   17.2784   -2.0966    0.0000 C   0  0
   15.1308   -2.5109    0.0000 C   0  0
   13.7018   -0.8595    0.0000 C   0  0
   15.8413    1.2045    0.0000 N   0  0
   16.5545    1.6191    0.0000 C   0  0
   17.2681    1.2063    0.0000 N   0  0
   17.9808    1.6203    0.0000 C   0  0
   17.9788    2.4462    0.0000 C   0  0
   17.2581    2.8563    0.0000 C   0  0
   16.5483    2.4400    0.0000 N   0  0
   18.6963    1.2096    0.0000 N   0  0
   19.4098    1.6239    0.0000 C   0  0
   20.1231    1.2095    0.0000 C   0  0
   20.1139    2.8595    0.0000 N   0  0
   19.4039    2.4436    0.0000 C   0  0
   20.8344    2.4490    0.0000 C   0  0
   20.8349    1.6268    0.0000 C   0  0
   21.5460    1.2179    0.0000 C   0  0
   22.2572    1.6301    0.0000 C   0  0
   22.2527    2.4554    0.0000 C   0  0
   21.5410    2.8606    0.0000 C   0  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  3  8  1  0
 16 17  2  0
 17 18  1  0
  4  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 26  1  0
  8 11  1  0
 25 23  1  0
  5  6  2  0
 23 24  2  0
 24 21  1  0
  7 12  1  0
  6  1  1  0
 25 26  1  0
  6 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
  2  7  1  0
 29 30  1  0
 30 25  2  0
M  END

><pIC50 value against TTDR00538>
6.06905096883248

><pIC50 value against TTDC00110>
5.67571754470231

$$$$

          11280715492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -0.4829   -2.7070    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2307   -2.2888    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2223   -1.4582    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4959   -1.0539    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2006   -2.2989    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2049   -1.4699    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9946   -1.2179    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4785   -1.8910    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9876   -2.5591    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2550   -0.4359    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7043    0.1800    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9625    0.9630    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7714    1.1307    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3211    0.5097    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0598   -0.2706    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6070   -0.8882    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4153   -0.7230    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4134    1.5787    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8979    2.2253    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3835    2.8703    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6849    3.6383    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1958    2.2877    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250    3.2877    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9487   -2.6954    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6597   -2.2770    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3751   -2.6867    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0856   -2.2690    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.4430    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3563   -1.0367    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6487   -1.4567    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3797   -3.5117    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7898   -1.0237    0.0000 F   0  0  0  0  0  0           0  0  0
  7 10  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  6  7  2  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 12 18  1  0     0  0
  8  9  1  0     0  0
 18 19  3  0     0  0
  9  5  2  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  1  0     0  0
 10 11  2  0     0  0
 20 23  1  0     0  0
  1  2  2  0     0  0
  2 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 25 26  2  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
 14 15  2  0     0  0
 26 31  1  0     0  0
 15 10  1  0     0  0
 28 32  1  0     0  0
M  END

><pIC50 value against TTDR00538>
5.2839966563652

><pIC50 value against TTDC00110>
5.82390874094432

$$$$

  SciTegic01161211232D

 34 38  0  0  0  0            999 V2000
   -5.3201    0.6309    0.0000 O   0  0
   -4.9050   -0.0822    0.0000 C   0  0
   -4.0832   -0.0822    0.0000 C   0  0
   -3.6683    0.6309    0.0000 N   0  0
   -4.0832    1.3439    0.0000 C   0  0
   -4.9050    1.3439    0.0000 C   0  0
   -2.8465    0.6309    0.0000 C   0  0
   -2.4315   -0.0822    0.0000 C   0  0
   -1.6097   -0.0822    0.0000 C   0  0
   -2.4315    1.3439    0.0000 C   0  0
   -1.6097    1.3439    0.0000 C   0  0
   -1.1947    0.6309    0.0000 C   0  0
   -0.3876    0.8026    0.0000 N   0  0
   -0.3032    1.6216    0.0000 C   0  0
    0.4140    2.0367    0.0000 C   0  0
    1.1271    1.6216    0.0000 C   0  0
    1.8402    2.0367    0.0000 C   0  0
    1.8402    2.8585    0.0000 C   0  0
    0.4140    2.8585    0.0000 C   0  0
   -0.3032    3.2734    0.0000 O   0  0
   -1.1947   -0.7952    0.0000 C   0  0
    1.1271    0.7999    0.0000 N   0  0
    1.8388    0.3890    0.0000 C   0  0
    1.8402   -0.4369    0.0000 C   0  0  2  0  0  0
    2.5532   -0.8519    0.0000 C   0  0
    2.5532   -1.6737    0.0000 C   0  0
    3.2704   -2.0887    0.0000 C   0  0
    3.9834   -1.6737    0.0000 C   0  0
    3.9834   -0.8519    0.0000 C   0  0
    3.2704   -0.4369    0.0000 C   0  0
    4.6965   -0.4369    0.0000 Cl  0  0
   -1.0572    1.9565    0.0000 N   0  0
    1.1270    3.2734    0.0000 N   0  0
    1.1271   -0.8519    0.0000 O   0  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 15  1  0
 19 20  2  0
  9 21  1  0
 16 22  1  0
  1  2  1  0
 22 23  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  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
 29 30  2  0
 30 25  1  0
 29 31  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 18 33  1  0
 33 19  1  0
 32 11  1  0
 14 32  1  0
 24 34  1  6
M  END

><pIC50 value against TTDR00538>
5.79588001734407

><pIC50 value against TTDC00110>
5.31247103878537

$$$$

  CDK    9/16/09,9:48

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

><pIC50 value against TTDR00538>
5.46852108295775

><pIC50 value against TTDC00110>
6.39794000867204

$$$$

  CDK    9/16/09,10:1

 31 33  0  0  0  0  0  0  0  0999 V2000
   11.0569   -4.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0557   -5.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7706   -6.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4870   -5.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841   -4.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7688   -4.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3409   -6.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6268   -5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7704   -7.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0558   -7.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4847   -7.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4804   -8.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1939   -8.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9094   -8.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9070   -7.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1929   -7.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6244   -8.6505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3384   -8.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0490   -8.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7626   -8.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7621   -7.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0422   -7.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3316   -7.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0479   -9.4757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4756   -6.9980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971   -4.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9083   -4.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6208   -3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3333   -3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0373   -4.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2044   -2.9712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  3  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 
  9 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 
 19 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 21 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
  5 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  3  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  1  0  0  0  0 
  2  7  1  0  0  0  0 
 28 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 28 31  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.35654732351381

><pIC50 value against TTDC00110>
5.82390874094432

$$$$

  SciTegic01161211253D

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

><pIC50 value against TTDR00538>
5

><pIC50 value against TTDC00110>
5

$$$$

  CDK    9/16/09,9:54

 33 38  0  0  0  0  0  0  0  0999 V2000
   14.3887  -17.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0779  -18.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5876  -18.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2042  -17.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7203  -17.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4097  -18.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0507  -19.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7536  -18.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5532  -17.9347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4188  -17.8657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6040  -18.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2324  -17.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0194  -19.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2919  -18.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6030  -19.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6402  -19.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3723  -20.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0581  -19.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0883  -17.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8909  -17.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1274  -16.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4709  -16.0016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8288  -16.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0374  -16.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9110  -16.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4583  -15.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7350  -14.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224  -13.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9989  -13.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9864  -12.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6972  -12.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2630  -12.3079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207  -12.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  9  5  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  2  0  0  0  0 
 13 14  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.00436480540245

><pIC50 value against TTDC00110>
5.13076828026902

$$$$

          05080814032D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    0.0622   -8.5970    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7793   -8.1834    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7764   -7.3521    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0604   -6.9427    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6531   -8.1838    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6519   -7.3588    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4361   -7.1027    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9221   -7.7694    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4381   -8.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0566   -6.1170    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7698   -5.7009    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4845   -6.1153    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4719   -4.4640    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7622   -4.8818    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1938   -4.8734    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1966   -5.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9796   -5.9472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4607   -5.2803    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9751   -4.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2276   -3.8305    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0346   -3.6561    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5840   -4.2696    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3904   -4.0956    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6435   -3.3088    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0841   -2.6957    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2798   -2.8729    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9446   -4.7076    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.6900   -6.3171    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4974   -6.1442    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7531   -5.3601    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5564   -5.1860    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1133   -5.7962    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.8610   -6.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0517   -6.7603    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9129   -5.6202    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  9  5  1  0     0  0
 19 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  4 10  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 16  1  0     0  0
 23 27  1  0     0  0
  5  1  1  0     0  0
  7 28  1  0     0  0
 15 13  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 13 14  2  0     0  0
 14 11  1  0     0  0
 15 16  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  3  4  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.45593195564972

><pIC50 value against TTDC00110>
5.4089353929735

$$$$

  CDK    9/16/09,9:55

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.5096   -4.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -5.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -5.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1599   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500   -4.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842   -4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4402   -5.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   -4.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -4.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9278   -5.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6628   -5.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987   -4.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343   -3.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799   -6.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585   -6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -7.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -8.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -8.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641   -7.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -9.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -8.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -9.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -9.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200  -10.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -8.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
 13 14  1  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  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 10  9  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9  7  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 25  1  0  0  0  0 
  6  1  1  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 
  4  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 10 15  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 30  1  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.48148606012211

><pIC50 value against TTDC00110>
6.85387196432176

$$$$

  CDK    9/16/09,9:51

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

><pIC50 value against TTDR00538>
5.76955107862173

><pIC50 value against TTDC00110>
8.30980391997149

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDR00538>
7.30980391997149

><pIC50 value against TTDC00110>
6.98716277529483

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 41  0     1  0            999 V2000
   11.5934  -27.7701    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5311  -26.4343    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0771  -27.1249    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3281  -26.6528    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3653  -27.4795    0.0000 N   0  0  3  0  0  0           0  0  0
   13.0987  -27.8589    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7953  -27.4127    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7540  -26.5830    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0202  -26.2075    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2398  -25.6624    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9795  -25.3834    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6729  -24.9362    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4076  -25.3172    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3211  -23.6694    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6314  -24.1182    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0617  -24.0465    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0971  -24.8680    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8895  -25.0882    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3437  -24.4027    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8321  -23.7590    0.0000 N   0  0  3  0  0  0           0  0  0
   16.0529  -22.9641    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8518  -22.7580    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4282  -23.3476    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2263  -23.1419    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4478  -22.3462    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8650  -21.7564    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0690  -21.9651    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8040  -23.7309    0.0000 F   0  0  0  0  0  0           0  0  0
   10.4257  -25.5288    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9028  -26.1669    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0887  -26.0332    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8006  -25.2640    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9904  -25.1289    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4640  -25.7647    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7539  -26.5381    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5700  -26.6758    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  1  5  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 20 21  1  0     0  0
  2 10  1  0     0  0
 21 22  1  0     0  0
  4  5  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  4  2  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  2  0     0  0
 24 28  1  0     0  0
 13 17  1  0     0  0
 10 29  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 14  1  0     0  0
 31 30  1  6     0  0
 31 32  1  0     0  0
  6  7  2  0     0  0
 14 15  2  0     0  0
 15 12  1  0     0  0
 16 17  2  0     0  0
  3  1  2  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR00538>
7.21467016498923

><pIC50 value against TTDC00110>
5.18708664335715

$$$$

  Mrv0541 04051115152D          

 45 50  0  0  0  0            999 V2000
   -5.7313   -2.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    2.7572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7313   -3.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    3.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    3.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002    4.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    5.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    3.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458   -2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1603   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1603   -3.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4458   -3.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169   -2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -2.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8735   -0.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879   -1.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -2.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989   -2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -0.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156   -0.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0156    1.5197    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    1.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    0.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    1.5197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    1.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8423    2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    2.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    4.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 45  2  0  0  0  0
  8 45  1  0  0  0  0
  6  7  1  0  0  0  0
  8  4  2  0  0  0  0
  5  6  2  0  0  0  0
  4  5  1  0  0  0  0
 44  4  1  0  0  0  0
 42 41  1  0  0  0  0
  9 44  1  0  0  0  0
  9 41  1  0  0  0  0
 39 41  1  0  0  0  0
  9  2  2  0  0  0  0
 39 40  2  0  0  0  0
 43  2  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  2  0  0  0  0
 38 37  1  0  0  0  0
 11 37  2  0  0  0  0
 37 36  1  0  0  0  0
 34 11  1  0  0  0  0
 36 12  2  0  0  0  0
 34 35  1  0  0  0  0
 10 34  2  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 32 33  1  0  0  0  0
 17 32  2  0  0  0  0
 31 17  1  0  0  0  0
 13 32  1  0  0  0  0
 31 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 29 28  1  0  0  0  0
 16 30  1  0  0  0  0
 26 16  2  0  0  0  0
 27 28  1  0  0  0  0
 27 15  2  0  0  0  0
 15 26  1  0  0  0  0
 15 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 23  1  0  0  0  0
 23 22  1  0  0  0  0
 22  1  1  0  0  0  0
 18  1  1  0  0  0  0
 18 19  1  0  0  0  0
  3  1  1  0  0  0  0
 19 20  1  0  0  0  0
 21  3  1  0  0  0  0
 21 20  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
5.76955107862173

><pIC50 value against TTDC00110>
8.05060999335509

$$$$

  SciTegic06011109532D

 40 43  0  0  0  0            999 V2000
  -10.1943   -3.0608    0.0000 C   0  0
  -10.1923   -3.8890    0.0000 C   0  0
   -9.4756   -4.3025    0.0000 C   0  0
   -8.7653   -3.8887    0.0000 C   0  0
   -8.7640   -3.0574    0.0000 C   0  0
   -9.4812   -2.6479    0.0000 C   0  0
  -10.9098   -4.3015    0.0000 O   0  0
  -11.6227   -3.8887    0.0000 C   0  0
   -8.0507   -2.6449    0.0000 C   0  0
   -7.3395   -3.0566    0.0000 N   0  0
   -7.3402   -3.8813    0.0000 N   0  0
   -6.5565   -4.1390    0.0000 C   0  0
   -6.0683   -3.4715    0.0000 C   0  0
   -6.5506   -2.8034    0.0000 C   0  0
   -6.2986   -2.0193    0.0000 N   0  0
   -5.2401   -3.4726    0.0000 N   0  0
   -4.8266   -2.7587    0.0000 C   0  0
   -4.0016   -2.7598    0.0000 C   0  0
   -5.2381   -2.0436    0.0000 O   0  0
   -3.5931   -3.4799    0.0000 C   0  0
   -2.7688   -3.4814    0.0000 C   0  0
   -2.3545   -2.7669    0.0000 C   0  0
   -2.7705   -2.0495    0.0000 C   0  0
   -3.5933   -2.0516    0.0000 C   0  0
   -4.0070   -1.3377    0.0000 C   0  0
   -2.3577   -4.1966    0.0000 N   0  0
   -1.5327   -4.1981    0.0000 C   0  0
   -1.1214   -4.9130    0.0000 N   0  0
   -1.1188   -3.4844    0.0000 O   0  0
   -0.2964   -4.9142    0.0000 C   0  0
    0.1128   -5.6299    0.0000 C   0  0
    0.9370   -5.6315    0.0000 C   0  0
    1.3514   -4.9171    0.0000 C   0  0
    0.9356   -4.1996    0.0000 C   0  0
    0.1127   -4.2015    0.0000 C   0  0
    2.1764   -4.9172    0.0000 Cl  0  0
    1.3466   -3.4843    0.0000 C   0  0
    2.1716   -3.4827    0.0000 F   0  0
    0.9327   -2.7707    0.0000 F   0  0
    1.7542   -2.7667    0.0000 F   0  0
  5  6  2  0
 18 20  2  0
  6  1  1  0
 20 21  1  0
  2  7  1  0
 21 22  2  0
  7  8  1  0
 22 23  1  0
  5  9  1  0
 23 24  2  0
 24 18  1  0
  9 10  1  0
 24 25  1  0
 13 14  2  0
 21 26  1  0
 11 12  2  0
 26 27  1  0
 10 11  1  0
 27 28  1  0
 12 13  1  0
 27 29  2  0
 14 10  1  0
 28 30  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 13 16  1  0
 33 34  1  0
  2  3  1  0
 34 35  2  0
 35 30  1  0
 16 17  1  0
 33 36  1  0
  3  4  2  0
 34 37  1  0
 17 18  1  0
 37 38  1  0
  4  5  1  0
 37 39  1  0
 17 19  2  0
 37 40  1  0
M  END

><pIC50 value against TTDR00538>
6.99396204500268

><pIC50 value against TTDC00110>
6.71331903064507

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDR00538>
6.16115090926275

><pIC50 value against TTDC00110>
6.23657200643706

$$$$

  SciTegic07061118172D

 34 38  0  0  0  0            999 V2000
   19.6797   -9.0550    0.0000 N   0  0
   19.6786   -9.8825    0.0000 C   0  0
   20.3935  -10.2954    0.0000 N   0  0
   21.1099   -9.8820    0.0000 C   0  0
   21.1071   -9.0514    0.0000 C   0  0
   20.3917   -8.6423    0.0000 C   0  0
   21.8252  -10.2934    0.0000 N   0  0
   22.5391   -9.8798    0.0000 C   0  0
   23.2508  -10.2916    0.0000 C   0  0
   23.2432   -8.6415    0.0000 N   0  0
   22.5328   -9.0568    0.0000 C   0  0
   23.9634   -9.0527    0.0000 C   0  0
   23.9623   -9.8783    0.0000 C   0  0
   24.6757  -10.2903    0.0000 C   0  0
   25.3906   -9.8778    0.0000 C   0  0
   25.3877   -9.0490    0.0000 C   0  0
   24.6738   -8.6408    0.0000 C   0  0
   18.9637  -10.2944    0.0000 N   0  0
   18.2494   -9.8814    0.0000 C   0  0
   18.2547   -9.0564    0.0000 C   0  0
   17.5414   -8.6434    0.0000 C   0  0
   16.8255   -9.0554    0.0000 C   0  0
   16.8275   -9.8848    0.0000 C   0  0
   17.5415  -10.2940    0.0000 C   0  0
   16.1107   -8.6433    0.0000 O   0  0
   16.1102   -7.8182    0.0000 C   0  0
   15.3955   -7.4060    0.0000 C   0  0
   15.3950   -6.5810    0.0000 C   0  0
   14.6803   -6.1687    0.0000 N   0  0
   14.6860   -5.3443    0.0000 C   0  0
   13.9753   -4.9323    0.0000 C   0  0
   13.2586   -5.3417    0.0000 C   0  0
   13.2570   -6.1677    0.0000 C   0  0
   13.9723   -6.5844    0.0000 C   0  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
  2 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 22 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 29 30  1  0
 13 14  2  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDR00538>
5.64016451766011

><pIC50 value against TTDC00110>
5.04624030826677

$$$$

  CDK    9/16/09,9:54

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3262  -17.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150  -17.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253  -18.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426  -16.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592  -17.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483  -18.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900  -18.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937  -18.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931  -17.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606  -17.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472  -18.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751  -17.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9619  -18.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336  -18.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440  -18.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812  -19.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141  -19.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0007  -19.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322  -16.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689  -16.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118  -15.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767  -15.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534  -15.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992  -14.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750  -14.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624  -13.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381  -13.2085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256  -12.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372  -11.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014  -11.9758    0.0000 N   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 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  9  5  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  2  0  0  0  0 
M  END

><pIC50 value against TTDR00538>
5.33724216831843

><pIC50 value against TTDC00110>
5.48148606012211

$$$$

  SciTegic01161211232D

 43 48  0  0  0  0            999 V2000
   10.7997    0.5931    0.0000 C   0  0
   11.5162    1.0065    0.0000 C   0  0
   11.5133    1.8370    0.0000 C   0  0
   10.7979    2.2461    0.0000 C   0  0
   10.0849    1.0060    0.0000 C   0  0
   10.0862    1.8349    0.0000 C   0  0
    9.2982    2.0923    0.0000 N   0  0
    8.8099    1.4224    0.0000 C   0  0
    9.2962    0.7511    0.0000 C   0  0
    7.9849    1.4236    0.0000 O   0  0
    9.0401   -0.0331    0.0000 C   0  0
    8.2532   -0.2796    0.0000 C   0  0
    7.5882    0.2095    0.0000 N   0  0
    6.9157   -0.2685    0.0000 C   0  0
    7.1627   -1.0558    0.0000 C   0  0
    7.9874   -1.0643    0.0000 C   0  0
    6.1338   -0.0054    0.0000 C   0  0
    8.4647   -1.7372    0.0000 C   0  0
    6.7479   -1.7689    0.0000 C   0  0
    5.9229   -1.7663    0.0000 N   0  0
    7.1581   -2.4847    0.0000 O   0  0
    5.4381   -1.1016    0.0000 C   0  0
    4.6527   -1.3540    0.0000 C   0  0
    4.6500   -2.1791    0.0000 C   0  0
    5.4338   -2.4364    0.0000 C   0  0  2  0  0  0
    5.6868   -3.2217    0.0000 C   0  0
    5.1331   -3.8333    0.0000 N   0  0
    4.3168   -3.7500    0.0000 C   0  0
    3.9793   -4.5028    0.0000 C   0  0
    4.5910   -5.0564    0.0000 C   0  0
    5.3064   -4.6457    0.0000 C   0  0
   12.2313    0.5951    0.0000 S   0  0
   12.9451    1.0087    0.0000 C   0  0
   13.6602    0.5973    0.0000 C   0  0
   13.6568   -0.2261    0.0000 C   0  0
   14.3711   -0.6374    0.0000 C   0  0
   15.0859   -0.2237    0.0000 C   0  0
   15.0820    0.6056    0.0000 C   0  0
   14.3671    1.0131    0.0000 C   0  0
   14.3616    1.8381    0.0000 Cl  0  0
   12.9418   -0.6375    0.0000 Cl  0  0
   11.6417    0.0125    0.0000 O   0  0
   12.8125    0.0125    0.0000 O   0  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  8 10  2  0
  5  6  2  0
  9 11  2  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  1  0
 25 26  1  1
 12 13  1  0
 26 27  1  0
 27 28  1  0
  5  1  1  0
  2  3  1  0
  3  4  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 13 14  1  0
  2 32  1  0
 14 15  2  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
 16 12  2  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 14 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 16 18  1  0
 38 39  2  0
 39 34  1  0
  8  9  1  0
 39 40  1  0
 15 19  1  0
 35 41  1  0
  9  5  1  0
 32 42  2  0
 19 20  1  0
 32 43  2  0
M  END

><pIC50 value against TTDR00538>
5.42021640338319

><pIC50 value against TTDC00110>
8.04575749056067

$$$$
