
          05080814042D 1   1.00000     0.00000     0

 29 34  0     0  0            999 V2000
    6.0265   -0.7254    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0253   -1.5531    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7405   -1.9662    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7387   -0.3124    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4544   -0.7216    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4547   -1.5532    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2455   -1.8099    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7341   -1.1371    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2451   -0.4645    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4968    0.3152    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2817    0.5706    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0115    0.9828    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4963    1.6508    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2830    1.3951    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8958    1.9479    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7230    2.7567    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9321    3.0017    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3227    2.4550    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3137   -0.3130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8851    0.5130    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8879   -0.3166    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6025   -0.7253    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6007    0.9260    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3128    0.5120    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0251    0.9216    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0267    1.7450    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3100    2.1570    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6005    1.7451    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6811    1.6937    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  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  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 15 29  1  0     0  0
M  END

><pIC50 value against TTDC00166>
7.01322826573375

><pIC50 value against TTDS00249>
6

$$$$

          05080814042D 1   1.00000     0.00000     0

 30 35  0     0  0            999 V2000
   15.5144   -0.5961    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5132   -1.4239    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2285   -1.8369    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2267   -0.1831    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9423   -0.5925    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9426   -1.4239    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7335   -1.6806    0.0000 N   0  0  0  0  0  0           0  0  0
   18.2220   -1.0078    0.0000 N   0  0  0  0  0  0           0  0  0
   17.7330   -0.3354    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9847    0.4444    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7697    0.6997    0.0000 N   0  0  0  0  0  0           0  0  0
   17.4994    1.1120    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9842    1.7800    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7710    1.5242    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3837    2.0772    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2110    2.8860    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4200    3.1308    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8106    2.5843    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8016   -0.1837    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3730    0.6423    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3758   -0.1874    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0905   -0.5961    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0887    1.0552    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8007    0.6413    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5131    1.0509    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5146    1.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7979    2.2863    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0884    1.8744    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1690    1.8230    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3415    1.0158    0.0000 O   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  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  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 15 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00166>
7.38721614328026

><pIC50 value against TTDS00249>
6.61978875828839

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    9.2111  -14.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2099  -15.1982    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9247  -15.6110    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9229  -13.9580    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6383  -14.3672    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6386  -15.1982    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4290  -15.4548    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9174  -14.7823    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4286  -14.1102    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6802  -13.3308    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4647  -13.0756    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1951  -12.6635    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6797  -11.9959    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4660  -12.2515    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0785  -11.6988    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9058  -10.8904    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1153  -10.6457    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5062  -11.1920    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4986  -13.9586    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0707  -13.1330    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0735  -13.9623    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7878  -14.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7860  -12.7203    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4977  -13.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3606  -14.3775    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6446  -13.9676    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9317  -14.3828    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2156  -13.9730    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5148  -10.3339    0.0000 F   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  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  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 21 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 16 29  1  0     0  0
M  END

><pIC50 value against TTDC00166>
9.15490195998574

><pIC50 value against TTDS00249>
5.29073003902417

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    7.0539  -21.0160    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0528  -21.8434    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7677  -22.2564    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7659  -20.6031    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4814  -21.0123    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4816  -21.8435    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2722  -22.1001    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7606  -21.4275    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2718  -20.7552    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5235  -19.9758    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3081  -19.7205    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0383  -19.3084    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5230  -18.6406    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3094  -18.8962    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9219  -18.3435    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7493  -17.5350    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9585  -17.2902    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3494  -17.8366    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3413  -20.6037    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9131  -19.7780    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9160  -20.6073    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6304  -21.0159    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6286  -19.3651    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3404  -19.7790    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0526  -19.3695    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542  -18.5464    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3376  -18.1344    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6284  -18.5463    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7069  -18.5977    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8794  -19.4046    0.0000 N   0  0  3  0  0  0           0  0  0
   12.6644  -19.6587    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8367  -20.4657    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2668  -19.9574    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4391  -20.7643    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
  6  7  1  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  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 15 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  1  0     0  0
  1  2  2  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 30 33  1  0     0  0
  5  4  2  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00166>
8.74472749489669

><pIC50 value against TTDS00249>
7.05060999335509

$$$$

          02180811102D 1   1.00000     0.00000     0

 28 33  0     0  0            999 V2000
    0.4079   -4.2314    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4067   -5.0609    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1234   -5.4748    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8416   -5.0604    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1216   -3.8176    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8351   -4.2295    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5464   -3.8177    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5455   -2.9940    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8273   -2.5840    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1189   -2.9982    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2632   -4.2304    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2605   -5.0555    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9764   -5.4682    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9731   -3.8134    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4752   -3.9658    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6896   -4.2223    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6920   -5.0493    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4799   -5.3013    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9618   -4.6291    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7283   -3.1784    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5113   -2.9169    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2374   -2.5074    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7213   -1.8367    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5048   -2.0921    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1156   -1.5418    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9442   -0.7361    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1565   -0.4835    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5491   -1.0355    0.0000 C   0  0  0  0  0  0           0  0  0
 13 17  2  0     0  0
  1  2  2  0     0  0
 16 14  2  0     0  0
 14 11  1  0     0  0
 16 17  1  0     0  0
  6  7  2  0     0  0
  3  4  2  0     0  0
  7  8  1  0     0  0
  4  6  1  0     0  0
  8  9  2  0     0  0
 15 16  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 15  2  0     0  0
  5  1  1  0     0  0
 15 20  1  0     0  0
 20 21  2  0     0  0
  9 10  1  0     0  0
 10  5  2  0     0  0
 21 24  1  0     0  0
 23 22  1  0     0  0
 22 20  1  0     0  0
  7 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  2  0     0  0
  5  6  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
M  END

><pIC50 value against TTDC00166>
7.63827216398241

><pIC50 value against TTDS00249>
6.85387196432176

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 41  0     0  0            999 V2000
   16.9609  -21.8689    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9598  -22.6967    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6750  -23.1097    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6732  -21.4559    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3889  -21.8653    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3891  -22.6967    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1800  -22.9534    0.0000 N   0  0  0  0  0  0           0  0  0
   19.6685  -22.2806    0.0000 N   0  0  0  0  0  0           0  0  0
   19.1796  -21.6082    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4313  -20.8284    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2162  -20.5731    0.0000 N   0  0  0  0  0  0           0  0  0
   18.9460  -20.1608    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4308  -19.4928    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2175  -19.7486    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8302  -19.1956    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6575  -18.3868    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8665  -18.1420    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2572  -18.6885    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2482  -21.4565    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8195  -20.6305    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8224  -21.4602    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5370  -21.8689    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5352  -20.2176    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2473  -20.6315    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9596  -20.2219    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9612  -19.3985    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2445  -18.9865    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5350  -19.3984    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2668  -17.8300    0.0000 N   0  0  3  0  0  0           0  0  0
   22.0527  -18.0837    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6606  -17.5307    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4871  -16.7234    0.0000 N   0  0  3  0  0  0           0  0  0
   21.6999  -16.4720    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0862  -17.0278    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0985  -16.1688    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  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  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 16 29  1  0     0  0
 29 30  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 15 16  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDC00166>
7.85387196432176

><pIC50 value against TTDS00249>
5.18641901143181

$$$$

          05080814032D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00166>
5.72124639904717

><pIC50 value against TTDS00249>
7.65757731917779

$$$$

          05080814042D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   -0.7556  -14.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7568  -15.5398    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0419  -15.9527    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0438  -14.2997    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6716  -14.7088    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6719  -15.5399    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4624  -15.7965    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9507  -15.1240    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4619  -14.4518    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7135  -13.6725    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4981  -13.4172    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2284  -13.0052    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7130  -12.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4994  -12.5931    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1118  -12.0405    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9392  -11.2321    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1486  -10.9873    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5395  -11.5337    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4681  -14.3003    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8960  -13.4747    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8932  -14.3039    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1788  -14.7124    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1806  -13.0619    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4690  -13.4757    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6061  -14.7191    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3221  -14.3093    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0350  -14.7245    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7510  -14.3147    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5482  -10.6755    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9722  -10.1814    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  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  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 21 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 16 29  1  0     0  0
  3  6  2  0     0  0
 17 30  1  0     0  0
M  END

><pIC50 value against TTDC00166>
8.95860731484177

><pIC50 value against TTDS00249>
5.44369749923271

$$$$

          05080814042D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   18.7914  -15.1176    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7903  -15.9450    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5051  -16.3579    0.0000 N   0  0  0  0  0  0           0  0  0
   19.5033  -14.7048    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2188  -15.1140    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2190  -15.9450    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0095  -16.2016    0.0000 N   0  0  0  0  0  0           0  0  0
   21.4979  -15.5291    0.0000 N   0  0  0  0  0  0           0  0  0
   21.0091  -14.8569    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2607  -14.0775    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0453  -13.8223    0.0000 N   0  0  0  0  0  0           0  0  0
   20.7756  -13.4101    0.0000 N   0  0  0  0  0  0           0  0  0
   21.2602  -12.7425    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0466  -12.9981    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6590  -12.4454    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4864  -11.6370    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6958  -11.3922    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0867  -11.9387    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0789  -14.7054    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6509  -13.8797    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6538  -14.7090    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3681  -15.1176    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3663  -13.4670    0.0000 N   0  0  0  0  0  0           0  0  0
   18.0780  -13.8808    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9408  -15.1243    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2247  -14.7144    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5117  -15.1297    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0955  -11.0804    0.0000 O   0  0  0  0  0  0           0  0  0
   23.8820  -11.3295    0.0000 C   0  0  3  0  0  0           0  0  0
   24.5933  -11.7382    0.0000 F   0  0  0  0  0  0           0  0  0
   24.2140  -10.5743    0.0000 F   0  0  0  0  0  0           0  0  0
   23.5555  -12.0872    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  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  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 21 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 16 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 29 31  1  0     0  0
  1  2  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDC00166>
8.04575749056067

><pIC50 value against TTDS00249>
5.41793663708829

$$$$

          05080814042D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   -1.0264  -22.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0276  -23.0023    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3128  -23.4152    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3146  -21.7622    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4008  -22.1713    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4011  -23.0024    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1915  -23.2590    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6799  -22.5865    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1911  -21.9143    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4427  -21.1350    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2272  -20.8797    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9576  -20.4677    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4422  -19.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2285  -20.0556    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8410  -19.5030    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6683  -18.6946    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8778  -18.4498    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2687  -18.9962    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7389  -21.7628    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1668  -20.9372    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1640  -21.7664    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4497  -22.1749    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4515  -20.5244    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7398  -20.9382    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8769  -22.1816    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5929  -21.7718    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.3058  -22.1870    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0281  -21.7772    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2773  -18.1380    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0638  -18.3871    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  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  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 21 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 16 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00166>
9.09691001300806

><pIC50 value against TTDS00249>
5.37986394502624

$$$$

          05080814042D 1   1.00000     0.00000     0

 31 36  0     0  0            999 V2000
   -2.4943   -7.9914    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4955   -8.8191    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7803   -9.2322    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7821   -7.5784    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0664   -7.9877    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0661   -8.8192    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2752   -9.0759    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2133   -8.4031    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2757   -7.7305    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0240   -6.9509    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7610   -6.6954    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5093   -6.2832    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0245   -5.6152    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7623   -5.8709    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -5.3181    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2023   -4.5093    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4113   -4.2644    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1981   -4.8110    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2072   -7.5790    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6357   -6.7530    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6329   -7.5826    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9182   -7.9913    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9201   -6.3400    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2081   -6.7540    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4956   -6.3444    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4941   -5.5210    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2109   -5.1090    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9203   -5.5209    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1602   -5.5723    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3327   -6.3795    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1179   -6.6337    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 15 16  2  0     0  0
  6  7  1  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  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 24 25  1  0     0  0
 13 12  1  0     0  0
 25 26  2  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2  3  1  0     0  0
 15 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
 13 14  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00166>
8.2518119729938

><pIC50 value against TTDS00249>
7.07058107428571

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   18.2736   -8.6041    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2724   -9.4315    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9872   -9.8444    0.0000 N   0  0  0  0  0  0           0  0  0
   18.9854   -8.1914    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7008   -8.6005    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7011   -9.4315    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4915   -9.6881    0.0000 N   0  0  0  0  0  0           0  0  0
   20.9799   -9.0156    0.0000 N   0  0  0  0  0  0           0  0  0
   20.4911   -8.3435    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7427   -7.5641    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5272   -7.3089    0.0000 N   0  0  0  0  0  0           0  0  0
   20.2576   -6.8968    0.0000 N   0  0  0  0  0  0           0  0  0
   20.7422   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5285   -6.4848    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1410   -5.9321    0.0000 C   0  0  0  0  0  0           0  0  0
   21.9683   -5.1238    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1778   -4.8790    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5687   -5.4254    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5611   -8.1920    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1332   -7.3663    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1360   -8.1956    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8503   -8.6041    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8485   -6.9536    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5602   -7.3674    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4231   -8.6108    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7071   -8.2010    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9942   -8.6162    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2781   -8.2064    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5773   -4.5672    0.0000 N   0  0  3  0  0  0           0  0  0
   23.3628   -4.8207    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9704   -4.2680    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7970   -3.4611    0.0000 N   0  0  3  0  0  0           0  0  0
   23.0102   -3.2098    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3968   -3.7655    0.0000 C   0  0  0  0  0  0           0  0  0
   24.4081   -2.9068    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  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  2  0     0  0
 19 24  2  0     0  0
  9  5  1  0     0  0
 23 20  2  0     0  0
 10 11  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
 22 19  1  0     0  0
  1 19  1  0     0  0
  5  6  1  0     0  0
 23 24  1  0     0  0
 11 14  1  0     0  0
 21 25  1  0     0  0
 13 12  1  0     0  0
 25 26  1  0     0  0
 12 10  1  0     0  0
 26 27  1  0     0  0
  9 10  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 16 29  1  0     0  0
 29 30  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  1  2  2  0     0  0
 14 15  1  0     0  0
  5  4  2  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 15 16  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDC00166>
8.52287874528034

><pIC50 value against TTDS00249>
5.97061622231479

$$$$
