
          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    4.1527  -10.9041    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1516  -11.7315    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8664  -12.1444    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8646  -10.4914    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5800  -10.9005    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5807  -11.7273    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2960  -12.1383    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0111  -11.7235    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0063  -10.8936    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2904  -10.4863    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2860   -9.6614    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7158  -10.4760    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4277  -10.0591    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9983   -9.2451    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8206   -9.2415    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4043   -8.5293    0.0000 C   0  0  1  0  0  0           0  0  0
    7.3989   -7.7043    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1160   -7.2861    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1110   -6.4619    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3933   -6.0532    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -6.4747    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6877   -7.2976    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4382  -10.4918    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4380   -9.6668    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7234   -9.2545    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4368  -12.1434    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7226  -11.7304    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0090   -9.6671    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2945   -9.2548    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2993   -8.4296    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5888   -8.0173    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1280   -8.4265    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1298   -9.2524    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5853   -9.6693    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
  2 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 25 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00350>
5.74472749489669

><pIC50 value against TTDS00007>
6.04095860767891

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    3.0838  -29.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0769  -30.6480    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7866  -31.0656    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7961  -29.4131    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5111  -29.8267    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5059  -30.6533    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2904  -30.9136    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7806  -30.2479    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2988  -29.5762    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5585  -28.7936    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3445  -28.5482    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0781  -28.1280    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5668  -27.4638    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3493  -27.7277    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9671  -27.1825    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8034  -26.3732    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0166  -26.1122    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4023  -26.6592    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500  -25.3046    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4730  -24.7566    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3090  -23.9521    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5272  -23.6885    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9092  -24.2359    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0728  -25.0468    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3636  -22.8803    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9841  -22.3400    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8230  -21.5348    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0423  -21.2683    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4221  -21.8133    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5828  -22.6249    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3722  -29.4041    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3771  -28.5795    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0948  -28.1737    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1001  -27.3498    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3879  -26.9323    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6689  -27.3447    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6671  -28.1673    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  1 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  2  0     0  0
  5  4  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
 34 35  2  0     0  0
  6  7  2  0     0  0
 35 36  1  0     0  0
 16 17  2  0     0  0
 36 37  2  0     0  0
 37 32  1  0     0  0
M  END

><pIC50 value against TTDS00350>
7.52287874528034

><pIC50 value against TTDS00007>
7.55284196865778

$$$$

  SciTegic01161211242D

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

><pIC50 value against TTDS00350>
7

><pIC50 value against TTDS00007>
5

$$$$

  SciTegic12201110432D

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

><pIC50 value against TTDS00350>
8.39794000867204

><pIC50 value against TTDS00007>
8

$$$$

          05080814042D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00350>
6.4089353929735

><pIC50 value against TTDS00007>
5.53760200210104

$$$$

          05080814042D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00350>
6.02227639471115

><pIC50 value against TTDS00007>
5.79588001734407

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   20.0777  -17.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0766  -18.4732    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7914  -18.8860    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7896  -17.2330    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5050  -17.6422    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5057  -18.4690    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2210  -18.8800    0.0000 N   0  0  0  0  0  0           0  0  0
   22.9361  -18.4652    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9313  -17.6352    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2154  -17.2280    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2110  -16.4030    0.0000 N   0  0  0  0  0  0           0  0  0
   23.6408  -17.2176    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3527  -16.8008    0.0000 N   0  0  0  0  0  0           0  0  0
   22.9233  -15.9867    0.0000 C   0  0  2  0  0  0           0  0  0
   23.7456  -15.9832    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3293  -15.2709    0.0000 C   0  0  1  0  0  0           0  0  0
   23.3239  -14.4460    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0410  -14.0277    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0360  -13.2035    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3183  -12.7948    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6042  -13.2164    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6127  -14.0392    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3618  -18.8851    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6476  -18.4720    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9328  -18.8840    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2187  -18.4709    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5039  -18.8828    0.0000 N   0  0  3  0  0  0           0  0  0
   15.7955  -18.4659    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0829  -18.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0780  -19.6997    0.0000 N   0  0  3  0  0  0           0  0  0
   15.7919  -20.1149    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5108  -19.7049    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3632  -17.2335    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6488  -17.6461    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3616  -20.1089    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 14 16  1  0     0  0
  1 33  1  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
  1  2  2  0     0  0
 30 35  1  0     0  0
M  END

><pIC50 value against TTDS00350>
7.35654732351381

><pIC50 value against TTDS00007>
6.95860731484177

$$$$

          11280715232D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00350>
7.65757731917779

><pIC50 value against TTDS00007>
5.50863830616573

$$$$

  CDK    9/16/09,9:50

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.9750  -18.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750  -19.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -19.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -18.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510  -18.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510  -19.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654  -19.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798  -18.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653  -18.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105  -20.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036  -20.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487  -21.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -17.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036  -21.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493  -22.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584  -22.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114  -22.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542  -21.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485  -16.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352  -17.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213  -16.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208  -16.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403  -15.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513  -16.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069  -15.6281    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042  -15.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095  -16.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239  -14.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036  -20.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101  -21.7752    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 
  3  6  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 27  1  0  0  0  0 
  4 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 18 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00350>
8.44611697335613

><pIC50 value against TTDS00007>
6.22841251911874

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   20.0892  -30.6493    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0821  -31.4766    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7920  -31.8941    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8013  -30.2416    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5163  -30.6552    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5112  -31.4818    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2957  -31.7422    0.0000 N   0  0  0  0  0  0           0  0  0
   22.7859  -31.0764    0.0000 N   0  0  0  0  0  0           0  0  0
   22.3041  -30.4048    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5638  -29.6220    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3497  -29.3768    0.0000 N   0  0  0  0  0  0           0  0  0
   22.0834  -28.9566    0.0000 N   0  0  0  0  0  0           0  0  0
   22.5721  -28.2924    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3546  -28.5562    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9722  -28.0110    0.0000 C   0  0  0  0  0  0           0  0  0
   23.8086  -27.2019    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0219  -26.9408    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4077  -27.4878    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8551  -26.1333    0.0000 N   0  0  3  0  0  0           0  0  0
   23.4783  -25.5852    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3143  -24.7808    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5326  -24.5171    0.0000 C   0  0  3  0  0  0           0  0  0
   21.9145  -25.0646    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0781  -25.8754    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3688  -23.7090    0.0000 N   0  0  3  0  0  0           0  0  0
   22.9893  -23.1686    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8283  -22.3636    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0476  -22.0970    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4275  -22.6421    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5881  -23.4536    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3775  -30.2327    0.0000 N   0  0  0  0  0  0           0  0  0
   19.3825  -29.4081    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6709  -28.9915    0.0000 N   0  0  0  0  0  0           0  0  0
   18.6804  -28.1676    0.0000 C   0  0  3  0  0  0           0  0  0
   20.0992  -29.0002    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6729  -27.3406    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5050  -28.1686    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8558  -28.1697    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  1  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  1 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  5  4  1  0     0  0
 15 16  1  0     0  0
 32 35  2  0     0  0
  6  7  1  0     0  0
 34 36  1  0     0  0
 16 17  2  0     0  0
 34 37  1  0     0  0
  7  8  1  0     0  0
 34 38  1  0     0  0
M  END

><pIC50 value against TTDS00350>
7.52287874528034

><pIC50 value against TTDS00007>
9

$$$$

          05080814042D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00350>
6.52287874528034

><pIC50 value against TTDS00007>
5.72124639904717

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 44  0     0  0            999 V2000
    9.8276   -4.4222    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8207   -5.2494    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5305   -5.6670    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5399   -4.0145    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2549   -4.4280    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2498   -5.2547    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0344   -5.5150    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5245   -4.8493    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0428   -4.1776    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3025   -3.3949    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0884   -3.1495    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8221   -2.7294    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3108   -2.0651    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0934   -2.3290    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7110   -1.7838    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5474   -0.9745    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7605   -0.7135    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1462   -1.2605    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5938    0.0941    0.0000 N   0  0  3  0  0  0           0  0  0
   13.2171    0.6421    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0530    1.4467    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2712    1.7102    0.0000 C   0  0  3  0  0  0           0  0  0
   11.6531    1.1629    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8168    0.3520    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1075    2.5185    0.0000 N   0  0  3  0  0  0           0  0  0
   12.7280    3.0588    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5670    3.8640    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7862    4.1305    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1661    3.5855    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3266    2.7739    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1032   -5.6558    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3924   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6749   -5.6438    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9683   -5.2238    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2512   -5.6294    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2438   -6.4549    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9596   -6.8731    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6738   -6.4650    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  2 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
  5  4  1  0     0  0
 33 34  2  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  6  7  2  0     0  0
 35 36  2  0     0  0
 16 17  2  0     0  0
 36 37  1  0     0  0
  7  8  1  0     0  0
 37 38  2  0     0  0
 38 33  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6.69897000433602

><pIC50 value against TTDS00007>
7.95860731484177

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDS00350>
5.63827216398241

><pIC50 value against TTDS00007>
5.82102305270683

$$$$

          05080814042D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00350>
5.74472749489669

><pIC50 value against TTDS00007>
5.76700388960785

$$$$

  SciTegic11081110012D

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

><pIC50 value against TTDS00350>
9.69897000433602

><pIC50 value against TTDS00007>
8.2839966563652

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    8.8861  -18.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8849  -19.3732    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5997  -19.7860    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5979  -18.1330    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3133  -18.5422    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3141  -19.3690    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0294  -19.7800    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7444  -19.3652    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7396  -18.5352    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0237  -18.1280    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0194  -17.3030    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4491  -18.1176    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1611  -17.7008    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7316  -16.8867    0.0000 C   0  0  2  0  0  0           0  0  0
   12.5539  -16.8832    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1376  -16.1709    0.0000 C   0  0  1  0  0  0           0  0  0
   12.1323  -15.3460    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8493  -14.9277    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8444  -14.1035    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1267  -13.6948    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4126  -14.1164    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4211  -14.9392    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1701  -19.7851    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4560  -19.3720    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7412  -19.7840    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0270  -19.3709    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3122  -19.7828    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6039  -19.3659    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8912  -19.7743    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8863  -20.5997    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6003  -21.0149    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3192  -20.6049    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1715  -18.1335    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4571  -18.5461    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 14 16  1  0     0  0
  1 33  1  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6.69897000433602

><pIC50 value against TTDS00007>
6.45593195564972

$$$$

  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 TTDS00350>
5.22184874961636

><pIC50 value against TTDS00007>
5

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
   11.3582   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3570   -1.8567    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0720   -2.2697    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0702   -0.6165    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7856   -1.0256    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7864   -1.8525    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5018   -2.2636    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2169   -1.8487    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2122   -1.0187    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4962   -0.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4918    0.2136    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9218   -0.6011    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6337   -0.1841    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2042    0.6300    0.0000 C   0  0  2  0  0  0           0  0  0
   15.0265    0.6336    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6102    1.3459    0.0000 C   0  0  1  0  0  0           0  0  0
   14.6048    2.1710    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3220    2.5892    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3170    3.4135    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5992    3.8222    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8850    3.4007    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8935    2.5777    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6441   -2.2690    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9296   -1.8541    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2152   -2.2655    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2141   -3.0915    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9334   -3.5044    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6448   -3.0907    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4998   -3.5043    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7850   -3.0922    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7873   -2.2663    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0767   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3599   -2.2637    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3583   -3.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0736   -3.5063    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2 23  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 14 11  1  1     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6.52287874528034

><pIC50 value against TTDS00007>
6.03621217265444

$$$$

          11280715532D 1   1.00000     0.00000     0

 30 35  0     0  0            999 V2000
   -1.3719  -10.0473    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5371  -10.8574    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9209  -11.4028    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5952   -9.7837    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0269  -10.3263    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1364  -11.1360    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5832  -11.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1914  -10.9825    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8475  -10.2314    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2521   -9.5134    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0699   -9.4233    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9084   -8.7688    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5148   -8.2109    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2319   -8.6195    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9420   -8.2029    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9366   -7.3779    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2147   -6.9712    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5076   -7.3901    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2058   -6.1471    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9220   -5.7289    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9151   -4.9085    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1988   -4.5003    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4878   -4.9188    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4931   -5.7455    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1930   -3.6762    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9050   -3.2650    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9012   -2.4445    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1864   -2.0336    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4738   -2.4495    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4760   -3.2762    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  1  2  1  0     0  0
 14 15  1  0     0  0
  5  4  1  0     0  0
 15 16  2  0     0  0
  6  7  2  0     0  0
 16 17  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  2  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6.22184874961636

><pIC50 value against TTDS00007>
7.55284196865778

$$$$

          05080814042D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00350>
6.11350927482752

><pIC50 value against TTDS00007>
5.85387196432176

$$$$

  SciTegic01161211223D

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

><pIC50 value against TTDS00350>
5.54975089168064

><pIC50 value against TTDS00007>
7.49485002168009

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDS00350>
8.30102999566398

><pIC50 value against TTDS00007>
6.62708799702989

$$$$

          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 TTDS00350>
7.52287874528034

><pIC50 value against TTDS00007>
7.72124639904717

$$$$

          11280715522D 1   1.00000     0.00000     0

 38 44  0     0  0            999 V2000
   -5.9531  -10.2538    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9545  -11.0810    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2417  -11.4938    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2437   -9.8411    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5259  -10.2497    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5207  -11.0764    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7328  -11.3271    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2511  -10.6553    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7412   -9.9895    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4912   -9.2036    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7082   -8.9448    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9798   -8.5404    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4993   -7.8702    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7168   -8.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1106   -7.5690    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2856   -6.7664    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0723   -6.5187    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6752   -7.0722    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2513   -5.7137    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6373   -5.1553    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8136   -4.3533    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5992   -4.1016    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.2090   -4.6584    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0330   -5.4668    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7753   -3.2960    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1611   -2.7397    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3344   -1.9371    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1192   -1.6824    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7310   -2.2368    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5581   -3.0459    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6742   -9.8420    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.6734   -9.0173    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3883   -8.6056    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3837   -7.7808    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0995   -7.3691    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.8141   -7.7821    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.8083   -8.6111    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0931   -9.0191    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  1  0     0  0
 18 13  2  0     0  0
  8  9  2  0     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
  9  5  1  0     0  0
  4  1  2  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 22 25  1  0     0  0
 25 26  1  0     0  0
 11 14  1  0     0  0
 13 12  1  0     0  0
 12 10  2  0     0  0
  2  3  2  0     0  0
  3  6  1  0     0  0
 25 30  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
  1 31  1  0     0  0
  1  2  1  0     0  0
 31 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
  5  4  1  0     0  0
 33 34  2  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
  6  7  1  0     0  0
 35 36  2  0     0  0
 16 17  2  0     0  0
 36 37  1  0     0  0
  7  8  1  0     0  0
 37 38  2  0     0  0
 38 33  1  0     0  0
M  END

><pIC50 value against TTDS00350>
7.22184874961636

><pIC50 value against TTDS00007>
8.52287874528034

$$$$

  SciTegic12011114592D

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

><pIC50 value against TTDS00350>
5.10790539730952

><pIC50 value against TTDS00007>
8

$$$$

  SciTegic12111210002D

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

><pIC50 value against TTDS00350>
7.09691001300806

><pIC50 value against TTDS00007>
7.74472749489669

$$$$

  Mrv0541 04051115152D          

 42 46  0  0  0  0            999 V2000
    1.1379    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -3.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    2.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.9963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 37 36  1  0  0  0  0
 40 36  2  0  0  0  0
 41 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00350>
5.97963871735229

><pIC50 value against TTDS00007>
6.05948351506743

$$$$

          11280715342D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00350>
5.27327279097343

><pIC50 value against TTDS00007>
6.88605664769316

$$$$
