
          11280715492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -3.1274  -13.7224    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1287  -14.5499    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4157  -14.9629    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6964  -14.5495    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6995  -13.7183    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4177  -13.3096    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9871  -13.3023    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2706  -13.7113    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2692  -14.5350    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4465  -14.9438    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1599  -14.5277    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1531  -13.6985    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4369  -13.2934    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7499  -16.2715    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.4139  -15.7867    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0921  -16.2785    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0127  -17.0552    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8335  -17.0490    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8770  -14.9358    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8822  -15.7607    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5888  -14.5188    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1659  -16.1745    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1691  -16.9959    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8843  -17.4078    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5980  -16.9920    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5964  -16.1644    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8864  -18.2328    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2225  -18.7181    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4795  -19.5021    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3045  -19.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5574  -18.7147    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5334  -17.7267    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8753  -18.4775    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3960  -19.1490    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7380  -19.8999    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2587  -20.5713    0.0000 O   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 11 19  1  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 19 21  2  0     0  0
 20 22  1  0     0  0
  2  3  2  0     0  0
 10 11  2  0     0  0
  5  6  1  0     0  0
 11 12  1  0     0  0
  6  1  2  0     0  0
 20 26  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 24 27  1  0     0  0
 27 28  1  0     0  0
 13  8  1  0     0  0
  1  2  1  0     0  0
  5  7  1  0     0  0
  3  4  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 27  1  0     0  0
 14 15  1  0     0  0
 17 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 18  1  0     0  0
 33 34  1  0     0  0
 17 14  1  0     0  0
 34 35  1  0     0  0
  3 15  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDR01206>
7.60205999132796

><pIC50 value against TTDC00187>
5.60205999132796

$$$$

  SciTegic01181116592D

 21 23  0  0  0  0            999 V2000
    5.5422   -8.0796    0.0000 N   0  0
    6.3268   -7.8271    0.0000 C   0  0
    6.3273   -7.0012    0.0000 C   0  0
    5.5427   -6.7460    0.0000 C   0  0
    5.0550   -7.4112    0.0000 C   0  0
    7.0373   -6.5850    0.0000 C   0  0
    7.0381   -5.7623    0.0000 O   0  0
    7.7537   -6.9974    0.0000 N   0  0
    7.0430   -8.2288    0.0000 C   0  0
    7.0550   -9.0553    0.0000 C   0  0
    7.7768   -9.4580    0.0000 C   0  0
    8.4832   -9.0366    0.0000 C   0  0
    8.4737   -8.2134    0.0000 C   0  0
    7.7552   -7.8082    0.0000 C   0  0
    2.9913   -8.1224    0.0000 C   0  0
    3.8176   -8.1230    0.0000 N   0  0
    4.2324   -7.4085    0.0000 C   0  0
    3.8210   -6.6934    0.0000 C   0  0
    2.9948   -6.6927    0.0000 C   0  0
    2.5800   -7.4072    0.0000 N   0  0
    2.5765   -8.8369    0.0000 N   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  3  6  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  2  9  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 15 21  1  0
  5 17  1  0
M  END

><pIC50 value against TTDR01206>
5.42021640338319

><pIC50 value against TTDC00187>
5.48148606012211

$$$$

          11280715492D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
   -2.8975    2.5242    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8988    1.6955    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1848    1.2821    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4646    1.6960    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4677    2.5282    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1868    2.9376    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7544    2.9449    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0369    2.5353    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0355    1.7106    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6811    1.3012    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3955    1.7177    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3887    2.5481    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6716    2.9538    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5181   -0.0283    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1831    0.4571    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8621   -0.0352    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7813   -0.8130    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6032   -0.8069    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0176   -1.5144    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6113   -2.2286    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7863   -2.2308    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3756   -1.5227    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1136    1.3092    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1188    0.4831    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8263    1.7268    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4015    0.0687    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4047   -0.7537    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1209   -1.1661    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8355   -0.7498    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8339    0.0789    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1229   -1.9922    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4085   -2.4070    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8394   -2.4035    0.0000 C   0  0  0  0  0  0           0  0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
  3 15  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  5  2  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  2  0     0  0
 11 23  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
  6  1  2  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  1  0     0  0
  5  7  1  0     0  0
 24 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
  3  4  1  0     0  0
 28 31  1  0     0  0
 14 15  1  0     0  0
 31 32  1  0     0  0
 15 16  2  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDR01206>
7.39794000867204

><pIC50 value against TTDC00187>
5.69897000433602

$$$$

          11280715492D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    9.5775    2.5508    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5762    1.7224    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2898    1.3091    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0098    1.7229    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0066    2.5547    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2879    2.9640    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7198    2.9713    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4370    2.5619    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4384    1.7374    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1547    1.3282    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8689    1.7446    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8621    2.5747    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1452    2.9802    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9562   -0.0008    0.0000 S   0  0  0  0  0  0           0  0  0
   10.2916    0.4845    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6127   -0.0077    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6932   -0.7851    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8717   -0.7791    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4574   -1.4863    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8635   -2.2002    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6882   -2.2024    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0988   -1.4945    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5865    1.3362    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5917    0.5104    0.0000 N   0  0  3  0  0  0           0  0  0
   15.2991    1.7536    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8748    0.0962    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8780   -0.7259    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5939   -1.1381    0.0000 C   0  0  3  0  0  0           0  0  0
   15.3083   -0.7219    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3067    0.1064    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5960   -1.9639    0.0000 N   0  0  3  0  0  0           0  0  0
   13.9289   -2.4460    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1860   -3.2308    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0118   -3.2287    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2649   -2.4426    0.0000 C   0  0  0  0  0  0           0  0  0
  3 15  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  5  2  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  2  0     0  0
 11 23  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
  6  1  2  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  1  0     0  0
  5  7  1  0     0  0
 24 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
  3  4  1  0     0  0
 28 31  1  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 31  1  0     0  0
M  END

><pIC50 value against TTDR01206>
7.39794000867204

><pIC50 value against TTDC00187>
5.69897000433602

$$$$

          11280715492D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    9.9247   -6.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9233   -7.1661    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6373   -7.5796    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3575   -7.1656    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3543   -6.3335    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6353   -5.9242    0.0000 N   0  0  0  0  0  0           0  0  0
   12.0676   -5.9170    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7851   -6.3265    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7865   -7.1512    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5031   -7.5606    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2174   -7.1439    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2106   -6.3137    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4935   -5.9079    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3038   -8.8898    0.0000 S   0  0  0  0  0  0           0  0  0
   10.6390   -8.4044    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9599   -8.8969    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0407   -9.6745    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2190   -9.6684    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8045  -10.3758    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2108  -11.0899    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0357  -11.0921    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4465  -10.3841    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9353   -7.5524    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9405   -8.3784    0.0000 N   0  0  3  0  0  0           0  0  0
   15.6481   -7.1350    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2798   -8.8691    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5399   -9.6531    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3661   -9.6479    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6162   -8.8606    0.0000 C   0  0  0  0  0  0           0  0  0
  5  7  1  0     0  0
  3  4  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
  3 15  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  2  0     0  0
 11 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  2  0     0  0
 24 26  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  1  2  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 24  1  0     0  0
M  END

><pIC50 value against TTDR01206>
6.04575749056067

><pIC50 value against TTDC00187>
6.60205999132796

$$$$

  Mrv0541 04051115152D          

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

><pIC50 value against TTDR01206>
6.52287874528034

><pIC50 value against TTDC00187>
9

$$$$

          11280715492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -2.5315  -23.0218    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5328  -23.8495    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8198  -24.2624    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1005  -23.8489    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1037  -23.0179    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8218  -22.6091    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3913  -22.6019    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3253  -23.0108    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3267  -23.8345    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0424  -24.2434    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7558  -23.8273    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7490  -22.9981    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0328  -22.5928    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1541  -25.5710    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.8181  -25.0862    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4963  -25.5780    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4169  -26.3547    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2376  -26.3486    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4728  -24.2352    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4780  -25.0602    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1847  -23.8183    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7617  -25.4741    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7649  -26.2954    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4802  -26.7073    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1938  -26.2916    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1923  -25.4639    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4822  -27.5323    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8184  -28.0176    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0754  -28.8016    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9003  -28.7996    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1532  -28.0143    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9376  -27.0261    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2795  -27.7770    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8002  -28.4485    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.3941  -29.1544    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1060  -28.0026    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4880  -28.9043    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 11 19  1  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 19 21  2  0     0  0
 20 22  1  0     0  0
  2  3  2  0     0  0
 10 11  2  0     0  0
  5  6  1  0     0  0
 11 12  1  0     0  0
  6  1  2  0     0  0
 20 26  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 24 27  1  0     0  0
 27 28  1  0     0  0
 13  8  1  0     0  0
  1  2  1  0     0  0
  5  7  1  0     0  0
  3  4  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 27  1  0     0  0
 14 15  1  0     0  0
 17 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
 16 18  1  0     0  0
 33 34  1  0     0  0
 17 14  1  0     0  0
 34 35  1  0     0  0
  3 15  1  0     0  0
 34 36  1  0     0  0
  7  8  1  0     0  0
 34 37  1  0     0  0
M  END

><pIC50 value against TTDR01206>
7.30102999566398

><pIC50 value against TTDC00187>
5.52287874528034

$$$$

          11280715492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   10.2559  -15.1864    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2545  -16.0151    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9685  -16.4286    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6887  -16.0146    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6856  -15.1824    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9665  -14.7731    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3990  -14.7658    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1165  -15.1753    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1179  -16.0001    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8345  -16.4095    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5489  -15.9928    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5421  -15.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8249  -14.7569    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6351  -17.7390    0.0000 S   0  0  0  0  0  0           0  0  0
   10.9703  -17.2535    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2911  -17.7459    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3720  -18.5237    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5502  -18.5175    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1357  -19.2251    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5420  -19.9393    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3670  -19.9414    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7777  -19.2332    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2669  -16.4015    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2720  -17.2275    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9797  -15.9839    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9901  -17.6361    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9953  -18.4621    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7133  -18.8707    0.0000 N   0  0  3  0  0  0           0  0  0
   16.7185  -19.6967    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4261  -18.4532    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 18  1  0     0  0
 17 14  1  0     0  0
  3 15  1  0     0  0
  7  8  1  0     0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  2  0     0  0
 11 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  2  0     0  0
  6  1  1  0     0  0
 24 26  1  0     0  0
 12 13  2  0     0  0
 26 27  1  0     0  0
 13  8  1  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
  5  7  1  0     0  0
 28 30  1  0     0  0
M  END

><pIC50 value against TTDR01206>
6.69897000433602

><pIC50 value against TTDC00187>
6.30102999566398

$$$$

          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 TTDR01206>
6.60205999132796

><pIC50 value against TTDC00187>
8.32790214206428

$$$$

  CDK    9/16/09,10:4

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.3069  -16.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3057  -17.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0206  -17.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7370  -17.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7341  -16.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0188  -16.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4467  -16.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2016  -16.4946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7513  -15.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3361  -15.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5298  -15.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6687  -14.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4889  -14.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1813  -13.7460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5721  -15.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9105  -16.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7313  -16.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4281  -17.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5909  -17.8226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11  7  2  0  0  0  0 
  5  7  1  0  0  0  0 
  5  6  2  0  0  0  0 
 10 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  7  8  1  0  0  0  0 
 12 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
  9 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  4  5  1  0  0  0  0 
 16 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 19  1  0  0  0  0 
M  END

><pIC50 value against TTDR01206>
7.74472749489669

><pIC50 value against TTDC00187>
8.30102999566398

$$$$

          11280715492D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   10.1645  -13.5808    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1633  -14.4085    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8763  -14.8213    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5957  -14.4079    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5925  -13.5769    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8743  -13.1680    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3050  -13.1607    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0215  -13.5697    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0230  -14.3934    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7387  -14.8023    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4520  -14.3863    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4453  -13.5569    0.0000 C   0  0  0  0  0  0           0  0  0
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   15.8902  -16.8506    0.0000 C   0  0  0  0  0  0           0  0  0
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  8  9  2  0     0  0
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 13  8  1  0     0  0
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 17 14  1  0     0  0
 34 35  1  0     0  0
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 35 36  1  0     0  0
M  END

><pIC50 value against TTDR01206>
7

><pIC50 value against TTDC00187>
5.69897000433602

$$$$
