
  Mrv0541 04051115152D          

 18 20  0  0  0  0            999 V2000
   -0.1877   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -1.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    0.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  9  2  2  0  0  0  0
  3  4  1  0  0  0  0
  8  3  2  0  0  0  0
  3 12  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
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 14 13  1  0  0  0  0
 13 17  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  END

><pIC50 value against TTDS00090>
6.79588001734407

><pIC50 value against TTDC00263>
7.07572071393812

$$$$

  SciTegic04021211102D

 33 36  0  0  0  0            999 V2000
   17.9652   -1.5166    0.0000 C   0  0
   17.9641   -2.3440    0.0000 C   0  0
   18.6789   -2.7569    0.0000 C   0  0
   18.6771   -1.1039    0.0000 C   0  0
   19.3925   -1.5130    0.0000 C   0  0
   19.3932   -2.3398    0.0000 C   0  0
   20.1085   -2.7508    0.0000 N   0  0
   20.8236   -2.3360    0.0000 C   0  0
   20.8188   -1.5061    0.0000 N   0  0
   20.1029   -1.0988    0.0000 C   0  0
   20.0985   -0.2739    0.0000 N   0  0
   20.8108    0.1424    0.0000 C   0  0
   21.5634   -0.1888    0.0000 C   0  0
   22.1122    0.4272    0.0000 N   0  0
   21.6958    1.1396    0.0000 N   0  0
   20.8898    0.9636    0.0000 C   0  0
   22.9331    0.3454    0.0000 C   0  0
   23.4145    1.0154    0.0000 C   0  0
   24.2354    0.9335    0.0000 N   0  0
   23.0749    1.7672    0.0000 O   0  0
   24.5749    0.1816    0.0000 C   0  0
   24.0917   -0.4863    0.0000 C   0  0
   24.4307   -1.2376    0.0000 C   0  0
   25.2524   -1.3200    0.0000 C   0  0
   25.7341   -0.6450    0.0000 C   0  0
   25.3926    0.1036    0.0000 C   0  0
   17.2507   -1.1043    0.0000 O   0  0
   17.2493   -2.7559    0.0000 O   0  0
   17.2505   -0.2793    0.0000 C   0  0
   17.2486   -3.5809    0.0000 C   0  0
   25.5930   -2.0715    0.0000 N   0  0
   25.1125   -2.7421    0.0000 C   0  0
   26.4140   -2.1523    0.0000 C   0  0
 15 16  2  0
 16 12  1  0
  7  8  2  0
 14 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
 12 13  2  0
  1 27  1  0
  5  6  1  0
  2 28  1  0
  3  6  2  0
 27 29  1  0
  6  7  1  0
 28 30  1  0
  1  2  2  0
 24 31  1  0
 13 14  1  0
 31 32  1  0
 14 15  1  0
 31 33  1  0
M  END

><pIC50 value against TTDS00090>
8.39794000867204

><pIC50 value against TTDC00263>
6.22184874961636

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -4.0919  -18.5569    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3755  -18.1435    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3784  -17.3130    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0937  -16.9039    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0991  -16.0817    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3842  -15.6677    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3863  -14.8435    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1025  -14.4323    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8181  -14.8514    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8125  -15.6742    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5938  -18.3988    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8068  -18.1440    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8070  -17.3161    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5952  -17.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0874  -17.7335    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8525  -16.2780    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1061  -13.6073    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3934  -13.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6772  -13.6011    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3970  -12.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9645  -13.1855    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2517  -13.5987    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5395  -13.1838    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5426  -12.3580    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2639  -11.9487    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9731  -12.3660    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1766  -13.5936    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0902  -19.3796    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3758  -19.7922    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875  -14.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5877  -12.8784    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2311  -14.3108    0.0000 F   0  0  0  0  0  0           0  0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 23 27  1  0     0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
  1 28  1  0     0  0
 11 12  1  0     0  0
 27 30  1  0     0  0
 13 14  1  0     0  0
 27 31  1  0     0  0
 14 15  2  0     0  0
 27 32  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.72124639904717

><pIC50 value against TTDC00263>
7.52287874528034

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    8.1361  -16.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1349  -17.5107    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8497  -17.9235    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8479  -16.2705    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5633  -16.6797    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5636  -17.5107    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3540  -17.7673    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3536  -16.4227    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8436  -17.0986    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6379  -16.8415    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6388  -16.0065    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8451  -15.7478    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3071  -17.3263    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3063  -18.1513    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0906  -18.4071    0.0000 S   0  0  0  0  0  0           0  0  0
   13.5763  -17.7401    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0920  -17.0722    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8499  -18.7485    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1356  -19.1612    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4210  -18.7489    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1358  -19.9862    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4013  -17.7409    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2250  -17.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0500  -17.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4625  -18.4520    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2875  -18.4520    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6971  -19.1671    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5214  -19.1674    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9347  -18.4524    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5178  -17.7356    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6949  -17.7387    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7066  -19.1616    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9921  -18.7493    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 16 22  1  0     0  0
 22 23  3  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 12  8  2  0     0  0
 26 27  2  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  7  9  1  0     0  0
 20 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.8153085691824

><pIC50 value against TTDC00263>
6.94692155651658

$$$$

  SciTegic04021211102D

 32 35  0  0  0  0            999 V2000
   16.4652  -16.0000    0.0000 C   0  0
   16.4641  -16.8273    0.0000 C   0  0
   17.1789  -17.2402    0.0000 C   0  0
   17.1771  -15.5872    0.0000 C   0  0
   17.8925  -15.9963    0.0000 C   0  0
   17.8932  -16.8232    0.0000 C   0  0
   18.6085  -17.2341    0.0000 N   0  0
   19.3236  -16.8194    0.0000 C   0  0
   19.3188  -15.9894    0.0000 N   0  0
   18.6029  -15.5822    0.0000 C   0  0
   18.5985  -14.7572    0.0000 O   0  0
   19.3108  -14.3409    0.0000 C   0  0
   20.0634  -14.6721    0.0000 C   0  0
   20.6122  -14.0561    0.0000 N   0  0
   20.1958  -13.3438    0.0000 N   0  0
   19.3898  -13.5197    0.0000 C   0  0
   21.4331  -14.1380    0.0000 C   0  0
   21.9145  -13.4680    0.0000 C   0  0
   22.7354  -13.5499    0.0000 N   0  0
   21.5749  -12.7161    0.0000 O   0  0
   23.0749  -14.3017    0.0000 C   0  0
   22.5917  -14.9696    0.0000 C   0  0
   22.9307  -15.7210    0.0000 C   0  0
   23.7524  -15.8034    0.0000 C   0  0
   24.2341  -15.1283    0.0000 C   0  0
   23.8926  -14.3797    0.0000 C   0  0
   25.0553  -15.2073    0.0000 O   0  0
   25.3975  -15.9580    0.0000 C   0  0
   15.7493  -17.2393    0.0000 O   0  0
   15.0351  -16.8262    0.0000 C   0  0
   17.1746  -14.7622    0.0000 O   0  0
   16.4589  -14.3518    0.0000 C   0  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7  8  2  0
 14 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
 12 13  2  0
 25 27  1  0
  5  6  1  0
 27 28  1  0
  3  6  2  0
  2 29  1  0
  6  7  1  0
 29 30  1  0
  1  2  2  0
  4 31  1  0
 13 14  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00090>
8.30102999566398

><pIC50 value against TTDC00263>
7

$$$$

  SciTegic12111210002D

 29 33  0  0  0  0            999 V2000
   -1.4042   -0.5208    0.0000 C   0  0
   -0.5792   -0.5208    0.0000 C   0  0
   -1.8167    0.1917    0.0000 C   0  0
   -1.8167   -1.2375    0.0000 C   0  0
   -2.6417    0.1917    0.0000 C   0  0
   -0.0958   -1.1917    0.0000 N   0  0
   -2.6417   -1.2375    0.0000 N   0  0
   -0.0958    0.1458    0.0000 N   0  0
   -3.0542   -0.5208    0.0000 C   0  0
    0.6875   -0.1083    0.0000 C   0  0
    2.8333    0.3042    0.0000 N   0  0
    0.6875   -0.9333    0.0000 C   0  0
    1.4042    0.3042    0.0000 C   0  0
    2.1167   -0.1083    0.0000 C   0  0
    4.2625    1.1292    0.0000 N   0  0
   -3.0542    0.9083    0.0000 C   0  0
   -1.4042   -1.9500    0.0000 O   0  0
   -1.4042    0.9083    0.0000 N   0  0
    3.5458   -0.1083    0.0000 C   0  0
    2.8333    1.1292    0.0000 C   0  0
    1.4042   -1.3458    0.0000 C   0  0
    2.1167   -0.9333    0.0000 C   0  0
    3.5458    1.5417    0.0000 C   0  0
    4.2625    0.3042    0.0000 C   0  0
   -2.6417    1.6208    0.0000 F   0  0
   -3.8792   -0.5208    0.0000 C   0  0
    4.9750    1.5417    0.0000 C   0  0
   -4.2917    0.1917    0.0000 C   0  0
   -3.8792    0.9083    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  3  1  0
  6  2  2  0
  7  4  1  0
  8  2  1  0
  9  5  2  0
 10  8  1  0
 11 14  1  0
 12  6  1  0
 13 10  2  0
 14 13  1  0
 15 23  1  0
 16  5  1  0
 17  4  2  0
 18  3  1  0
 19 11  1  0
 20 11  1  0
 21 12  2  0
 22 21  1  0
 23 20  1  0
 24 19  1  0
 25 16  1  0
 26  9  1  0
 27 15  1  0
 28 29  1  0
 29 16  2  0
 10 12  1  0
  7  9  1  0
 22 14  2  0
 28 26  2  0
 24 15  1  0
M  END

><pIC50 value against TTDS00090>
8.52287874528034

><pIC50 value against TTDC00263>
8.52287874528034

$$$$

  SciTegic04021211102D

 32 35  0  0  0  0            999 V2000
   18.0822  -23.4162    0.0000 C   0  0
   18.0822  -22.5912    0.0000 C   0  0
   18.7988  -22.1808    0.0000 N   0  0
   17.3700  -22.1808    0.0000 O   0  0
   19.5152  -22.5912    0.0000 C   0  0
   17.3700  -23.8309    0.0000 C   0  0
   13.1040  -26.3206    0.0000 C   0  0
   13.1021  -27.1445    0.0000 C   0  0
   13.8193  -27.5560    0.0000 C   0  0
   13.8166  -25.9055    0.0000 C   0  0
   14.5345  -26.3150    0.0000 C   0  0
   14.5357  -27.1428    0.0000 C   0  0
   15.2492  -27.5510    0.0000 N   0  0
   15.9624  -27.1371    0.0000 C   0  0
   15.9593  -26.3087    0.0000 C   0  0
   15.2416  -25.8979    0.0000 C   0  0
   15.2416  -25.0729    0.0000 O   0  0
   12.3875  -25.9060    0.0000 O   0  0
   12.3856  -27.5550    0.0000 O   0  0
   11.6729  -27.1443    0.0000 C   0  0
   11.6751  -26.3207    0.0000 C   0  0
   15.9555  -24.6638    0.0000 C   0  0
   16.6638  -25.0787    0.0000 C   0  0
   17.3757  -24.6613    0.0000 C   0  0
   16.6509  -23.4222    0.0000 C   0  0
   15.9429  -23.8450    0.0000 C   0  0
   19.6077  -23.4074    0.0000 C   0  0
   20.4158  -23.5763    0.0000 N   0  0
   20.8263  -22.8598    0.0000 N   0  0
   20.2717  -22.2481    0.0000 C   0  0
   21.6424  -22.7712    0.0000 C   0  0
   22.1272  -23.4337    0.0000 C   0  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
  7 18  1  0
  8 19  1  0
 19 20  1  0
 18 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24  6  2  0
  6 25  1  0
 25 26  2  0
 26 22  1  0
  5 27  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30  5  2  0
  3  5  1  0
 29 31  1  0
  1  6  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00090>
8.39794000867204

><pIC50 value against TTDC00263>
7.39794000867204

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -1.8223   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8234   -5.1398    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1086   -5.5527    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1104   -3.8997    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3950   -4.3088    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3948   -5.1399    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3957   -5.3965    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3953   -4.0518    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8853   -4.7278    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6796   -4.4706    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6805   -3.6357    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8867   -3.3770    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3488   -4.9555    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3479   -5.7805    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1323   -6.0362    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6180   -5.3693    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1337   -4.7014    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1084   -6.3777    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8227   -6.7904    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8225   -7.6154    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4430   -5.3701    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -6.0811    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -6.0811    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7388   -6.7962    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5630   -6.7966    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9764   -6.0816    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5594   -5.3647    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7366   -5.3679    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5373   -6.3781    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2517   -6.7908    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9663   -6.3785    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2515   -7.6158    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6806   -6.7912    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3952   -6.3789    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 16 21  1  0     0  0
  5  6  1  0     0  0
 21 22  3  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
 14 15  1  0     0  0
 32 34  2  0     0  0
 15 16  1  0     0  0
 33 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00090>
5.95546023960759

><pIC50 value against TTDC00263>
5.52651302993543

$$$$

  SciTegic04021211102D

 35 38  0  0  0  0            999 V2000
   18.6194   -8.3833    0.0000 C   0  0
   18.6182   -9.2107    0.0000 C   0  0
   19.3331   -9.6235    0.0000 C   0  0
   19.3313   -7.9705    0.0000 C   0  0
   20.0466   -8.3797    0.0000 C   0  0
   20.0474   -9.2065    0.0000 C   0  0
   20.7627   -9.6175    0.0000 N   0  0
   21.4777   -9.2027    0.0000 C   0  0
   21.4730   -8.3727    0.0000 N   0  0
   20.7571   -7.9655    0.0000 C   0  0
   20.7527   -7.1405    0.0000 O   0  0
   21.4650   -6.7242    0.0000 C   0  0
   22.2175   -7.0554    0.0000 C   0  0
   22.7663   -6.4394    0.0000 N   0  0
   22.3500   -5.7271    0.0000 N   0  0
   21.5440   -5.9030    0.0000 C   0  0
   23.5872   -6.5213    0.0000 C   0  0
   24.0686   -5.8513    0.0000 C   0  0
   24.8896   -5.9332    0.0000 N   0  0
   23.7291   -5.0994    0.0000 O   0  0
   25.2291   -6.6851    0.0000 C   0  0
   24.7459   -7.3530    0.0000 C   0  0
   25.0848   -8.1043    0.0000 C   0  0
   25.9066   -8.1867    0.0000 C   0  0
   26.3883   -7.5117    0.0000 C   0  0
   26.0467   -6.7630    0.0000 C   0  0
   27.2095   -7.5907    0.0000 O   0  0
   27.5517   -8.3413    0.0000 C   0  0
   17.9048   -7.9710    0.0000 O   0  0
   17.9046   -7.1460    0.0000 C   0  0
   17.9034   -9.6226    0.0000 O   0  0
   17.1893   -9.2095    0.0000 C   0  0
   16.4745   -9.6215    0.0000 C   0  0
   15.7604   -9.2084    0.0000 O   0  0
   15.0456   -9.6203    0.0000 C   0  0
  7  8  2  0
 14 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
 12 13  2  0
 25 27  1  0
  5  6  1  0
 27 28  1  0
  3  6  2  0
  1 29  1  0
  6  7  1  0
 29 30  1  0
  1  2  2  0
  2 31  1  0
 13 14  1  0
 31 32  1  0
 14 15  1  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
 16 12  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00090>
8.69897000433602

><pIC50 value against TTDC00263>
8.09691001300806

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -0.7359    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    0.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    2.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -3.7988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    1.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
 14  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
 14  7  2  0  0  0  0
  8  9  1  0  0  0  0
 12  8  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  2  0  0  0  0
 16 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 23 19  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
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

><pIC50 value against TTDS00090>
8.52287874528034

><pIC50 value against TTDC00263>
7.45593195564972

$$$$

          08180812482D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    2.7361  -14.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7349  -14.9232    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4497  -15.3360    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4479  -13.6830    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1633  -14.0922    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667  -14.9206    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8819  -15.3297    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5983  -14.9148    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5949  -14.0863    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8751  -13.6727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3139  -15.3253    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8695  -12.8497    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5834  -12.4339    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792  -11.6097    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8619  -11.2003    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1474  -11.6211    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1551  -12.4440    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8563  -10.3753    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5680   -9.9579    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3044  -13.6691    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0591  -14.0023    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6093  -13.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1945  -12.6742    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3882  -12.8484    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4300  -13.4712    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0215  -13.6835    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042  -13.2708    0.0000 N   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
  5  4  2  0     0  0
 15 16  1  0     0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 10 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
 20 21  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
  8 11  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 20  2  0     0  0
  9 20  1  0     0  0
 22 25  1  0     0  0
  2  3  1  0     0  0
  1 26  1  0     0  0
 12 13  2  0     0  0
 26 27  3  0     0  0
M  END

><pIC50 value against TTDS00090>
7.32790214206428

><pIC50 value against TTDC00263>
8.60205999132796

$$$$

  CDK    9/16/09,9:59

 39 44  0  0  0  0  0  0  0  0999 V2000
    1.1319   -6.9583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307   -7.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456   -8.1985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438   -6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -6.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5599   -7.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -8.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902   -7.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9855   -6.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -8.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -7.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -6.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -6.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -6.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -7.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -8.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -5.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -9.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -9.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5621  -10.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -9.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939  -10.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813  -10.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584  -11.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805  -11.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114  -10.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974   -6.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4144   -6.9390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924   -5.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -6.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263   -6.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433   -6.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -5.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495   -5.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -5.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8677   -6.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   -6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5793   -5.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  7 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 24  2  0  0  0  0 
 10  5  1  0  0  0  0 
 23 22  2  0  0  0  0 
 22 19  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
 12 13  2  0  0  0  0 
  9 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 31 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 10 18  2  0  0  0  0 
 36 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
8.22184874961636

><pIC50 value against TTDC00263>
9.39794000867204

$$$$

  CDK    9/16/09,9:47

 40 44  0  0  0  0  0  0  0  0999 V2000
    5.9143   -3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528   -4.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -4.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -4.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463   -2.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760   -2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1849   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1880   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728   -0.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   -1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6176   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3362   -0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6204   -1.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867   -1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6433   -0.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2288    0.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4211    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8070    0.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560   -1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6631    1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9208    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5331    2.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7028    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2719    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7984   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2015   -1.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0640   -1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5390   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   -0.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5 10  2  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 19  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 21 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 21  1  0  0  0  0 
 26 27  2  0  0  0  0 
 23 28  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
 25 29  1  0  0  0  0 
 24 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 38  1  0  0  0  0 
  1  4  2  0  0  0  0 
 36 39  1  0  0  0  0 
  2  3  2  0  0  0  0 
 17 40  1  0  0  0  0 
 40 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
6.40782324260413

><pIC50 value against TTDC00263>
6.62342304294349

$$$$

  CDK    9/16/09,9:47

 33 37  0  0  0  0  0  0  0  0999 V2000
   -5.6921   -0.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4162    1.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2009    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6836    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    2.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    1.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    2.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    2.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4491   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2326   -1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288   -1.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4399   -2.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8891   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9  5  2  0  0  0  0 
 18 20  1  0  0  0  0 
  3  4  2  0  0  0  0 
 20 21  2  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  4  1  0  0  0  0 
 24 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  4 27  1  0  0  0  0 
 28 29  2  0  0  0  0 
  5  1  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 28  1  0  0  0  0 
  9 28  1  0  0  0  0 
  3 10  1  0  0  0  0 
 30 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
8.30102999566398

><pIC50 value against TTDC00263>
8.39794000867204

$$$$

  CDK    9/16/09,9:59

 37 42  0  0  0  0  0  0  0  0999 V2000
   -2.3238    1.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    2.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    2.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443    1.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580   -0.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    1.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -0.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0977    1.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284   -0.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1857    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775    2.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6730   -1.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012   -1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061   -2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -2.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707   -3.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3927   -3.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -2.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096    1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265    1.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    2.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 10 13  2  0  0  0  0 
 20 21  1  0  0  0  0 
  3  4  1  0  0  0  0 
 21 22  2  0  0  0  0 
 12 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
 11  8  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22  1  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 14 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 31  2  0  0  0  0 
 13 14  1  0  0  0  0 
 30 29  2  0  0  0  0 
 29 26  1  0  0  0  0 
 30 31  1  0  0  0  0 
  4  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
  1  6  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 30  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 35  1  0  0  0  0 
 17 12  1  0  0  0  0 
 35 36  1  0  0  0  0 
  8  9  2  0  0  0  0 
 35 37  2  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
8.52287874528034

><pIC50 value against TTDC00263>
7.88605664769316

$$$$

          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 TTDS00090>
9.74472749489669

><pIC50 value against TTDC00263>
8.50445566245355

$$$$

          11280715242D 1   1.00000     0.00000     0

 40 44  0     0  0            999 V2000
    3.3500   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0792   -3.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3375   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9458   -5.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7625   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3958   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 17  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13  6  1  0     0  0
 14 30  1  0     0  0
 15 13  2  0     0  0
 16  3  2  0     0  0
 17 20  1  0     0  0
 18 19  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 10  1  0     0  0
 22 23  1  0     0  0
 23 28  2  0     0  0
 24 12  1  0     0  0
 25 11  1  0     0  0
 26 21  1  0     0  0
 27 21  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 31  1  0     0  0
 31 24  1  0     0  0
 32 14  1  0     0  0
 33 14  1  0     0  0
 34 22  1  0     0  0
 35 25  1  0     0  0
 36 34  1  0     0  0
 37 34  1  0     0  0
 38 33  1  0     0  0
 39 32  1  0     0  0
 40 38  1  0     0  0
  9 12  1  0     0  0
 15  8  1  0     0  0
 18  4  1  0     0  0
 40 39  1  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.15490195998574

><pIC50 value against TTDC00263>
5.46470587995723

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   -3.3828  -24.7919    0.0000 C   0  0
   -3.3840  -25.6203    0.0000 C   0  0
   -2.6704  -26.0337    0.0000 C   0  0
   -1.9503  -25.6198    0.0000 C   0  0
   -1.9535  -24.7879    0.0000 C   0  0
   -2.6724  -24.3788    0.0000 C   0  0
   -2.6762  -23.5530    0.0000 N   0  0
   -1.9630  -23.1367    0.0000 C   0  0
   -1.9668  -22.3109    0.0000 O   0  0
   -1.2459  -23.5463    0.0000 N   0  0
   -0.5327  -23.1301    0.0000 C   0  0
    0.1815  -23.5406    0.0000 C   0  0
    0.8942  -23.1250    0.0000 C   0  0
    0.8907  -22.2985    0.0000 C   0  0
    0.1687  -21.8891    0.0000 C   0  0
   -0.5411  -22.3069    0.0000 C   0  0
   -2.6717  -26.8559    0.0000 C   0  0
   -2.0050  -28.0139    0.0000 S   0  0
   -1.9178  -27.1928    0.0000 C   0  0
   -2.8131  -28.1846    0.0000 C   0  0
   -3.2202  -27.4709    0.0000 C   0  0
   -4.0401  -27.4676    0.0000 C   0  0
   -4.4537  -28.1773    0.0000 N   0  0
   -4.0416  -28.8918    0.0000 C   0  0
   -3.2231  -28.8915    0.0000 N   0  0
   -4.4500  -26.7507    0.0000 N   0  0
    1.6111  -23.5349    0.0000 C   0  0
  1  2  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
M  END

><pIC50 value against TTDS00090>
8.69897000433602

><pIC50 value against TTDC00263>
8.52287874528034

$$$$

  SciTegic04021211102D

 33 36  0  0  0  0            999 V2000
   13.4080   -0.4263    0.0000 C   0  0
   13.4080    0.3987    0.0000 C   0  0
   14.1244    0.8091    0.0000 N   0  0
   12.6959    0.8091    0.0000 O   0  0
   14.8408    0.3987    0.0000 C   0  0
   14.8361   -0.4253    0.0000 C   0  0
   15.5508   -0.8403    0.0000 C   0  0
   16.2649   -0.4262    0.0000 C   0  0
   16.2657    0.4011    0.0000 C   0  0
   15.5500    0.8104    0.0000 C   0  0
   12.6959   -0.8408    0.0000 C   0  0
    8.4304   -3.3302    0.0000 C   0  0
    8.4285   -4.1542    0.0000 C   0  0
    9.1456   -4.5656    0.0000 C   0  0
    9.1429   -2.9152    0.0000 C   0  0
    9.8607   -3.3247    0.0000 C   0  0
    9.8618   -4.1525    0.0000 C   0  0
   10.5753   -4.5605    0.0000 N   0  0
   11.2884   -4.1467    0.0000 C   0  0
   11.2853   -3.3184    0.0000 N   0  0
   10.5677   -2.9076    0.0000 C   0  0
   10.5677   -2.0827    0.0000 O   0  0
    7.7140   -2.9158    0.0000 O   0  0
    7.7120   -4.5646    0.0000 O   0  0
    6.9995   -4.1540    0.0000 C   0  0
    7.0017   -3.3303    0.0000 C   0  0
   11.2816   -1.6737    0.0000 C   0  0
   11.9898   -2.0885    0.0000 C   0  0
   12.7016   -1.6712    0.0000 C   0  0
   11.9767   -0.4322    0.0000 C   0  0
   11.2689   -0.8549    0.0000 C   0  0
   16.9807    0.8117    0.0000 O   0  0
   17.6957    0.4015    0.0000 C   0  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
 12 13  2  0
 13 14  1  0
 14 17  2  0
 16 15  2  0
 15 12  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 12 23  1  0
 13 24  1  0
 24 25  1  0
 23 26  1  0
 22 27  1  0
 27 28  2  0
 28 29  1  0
 29 11  2  0
 11 30  1  0
 30 31  2  0
 31 27  1  0
  9 32  1  0
  1  2  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00090>
8.15490195998574

><pIC50 value against TTDC00263>
6.52287874528034

$$$$

          05270816392D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -2.4848   -0.7041    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4859   -1.5315    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7711   -1.9444    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0547   -1.5310    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0575   -0.7005    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7729   -0.2914    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3446   -0.2853    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3714   -0.6951    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0843   -0.2799    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3745   -1.5201    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7754    0.5336    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.2007   -1.9434    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0580    0.9436    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0584    1.7650    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7723    2.1792    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.4874    1.7658    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4886    0.9382    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9111   -1.5259    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6238   -1.9343    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6287   -2.7596    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9147   -3.1749    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.7648    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8367   -0.6156    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3864   -0.0004    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9712    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1649    0.5378    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3451   -3.1689    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7717    3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3039    1.4675    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5125    2.2708    0.0000 N   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
 11 17  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 12 18  1  0     0  0
  8  9  1  0     0  0
  4  5  1  0     0  0
  8 10  2  0     0  0
  2  3  1  0     0  0
 12 22  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
  9 23  1  0     0  0
  6 11  1  0     0  0
  5  6  2  0     0  0
  2 12  1  0     0  0
 11 13  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26  9  2  0     0  0
  6  1  1  0     0  0
 20 27  1  0     0  0
  1  2  2  0     0  0
 15 28  1  0     0  0
  5  7  1  0     0  0
 25 29  1  0     0  0
  3  4  2  0     0  0
 29 30  3  0     0  0
M  END

><pIC50 value against TTDS00090>
7.74472749489669

><pIC50 value against TTDC00263>
9.10790539730952

$$$$

  SciTegic04021211102D

 32 35  0  0  0  0            999 V2000
   28.3861  -16.0458    0.0000 C   0  0
   28.3849  -16.8732    0.0000 C   0  0
   29.0997  -17.2860    0.0000 C   0  0
   29.0979  -15.6330    0.0000 C   0  0
   29.8133  -16.0422    0.0000 C   0  0
   29.8141  -16.8690    0.0000 C   0  0
   30.5294  -17.2800    0.0000 N   0  0
   31.2444  -16.8652    0.0000 C   0  0
   31.2396  -16.0352    0.0000 C   0  0
   30.5237  -15.6280    0.0000 C   0  0
   30.5194  -14.8030    0.0000 O   0  0
   31.2316  -14.3867    0.0000 C   0  0
   31.9842  -14.7179    0.0000 C   0  0
   32.5330  -14.1019    0.0000 N   0  0
   32.1167  -13.3896    0.0000 N   0  0
   31.3107  -13.5655    0.0000 C   0  0
   33.3539  -14.1838    0.0000 C   0  0
   33.8353  -13.5138    0.0000 C   0  0
   34.6562  -13.5957    0.0000 N   0  0
   33.4957  -12.7619    0.0000 O   0  0
   34.9958  -14.3476    0.0000 C   0  0
   34.5126  -15.0155    0.0000 C   0  0
   34.8515  -15.7668    0.0000 C   0  0
   35.6733  -15.8492    0.0000 C   0  0
   36.1550  -15.1742    0.0000 C   0  0
   35.8134  -14.4255    0.0000 C   0  0
   36.9762  -15.2532    0.0000 O   0  0
   37.3184  -16.0038    0.0000 C   0  0
   27.6701  -17.2851    0.0000 O   0  0
   26.9560  -16.8720    0.0000 C   0  0
   27.6721  -15.6340    0.0000 C   0  0
   26.9575  -15.2216    0.0000 N   0  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7  8  2  0
 14 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
 12 13  2  0
 25 27  1  0
  5  6  1  0
 27 28  1  0
  3  6  2  0
  2 29  1  0
  6  7  1  0
 29 30  1  0
  1  2  2  0
 13 14  1  0
 31 32  3  0
  1 31  1  0
M  END

><pIC50 value against TTDS00090>
7.39794000867204

><pIC50 value against TTDC00263>
7.30102999566398

$$$$

  SciTegic05231210502D

 33 36  0  0  0  0            999 V2000
   25.8016  -23.3154    0.0000 C   0  0
   25.8016  -22.4900    0.0000 C   0  0
   26.5183  -22.0795    0.0000 N   0  0
   25.0891  -22.0795    0.0000 O   0  0
   27.2350  -22.4900    0.0000 C   0  0
   25.0891  -23.7302    0.0000 C   0  0
   20.8218  -26.2206    0.0000 C   0  0
   20.8199  -27.0448    0.0000 C   0  0
   21.5374  -27.4564    0.0000 C   0  0
   21.5347  -25.8054    0.0000 C   0  0
   22.2528  -26.2149    0.0000 C   0  0
   22.2540  -27.0431    0.0000 C   0  0
   22.9677  -27.4514    0.0000 N   0  0
   23.6811  -27.0374    0.0000 C   0  0
   23.6780  -26.2087    0.0000 N   0  0
   22.9601  -25.7978    0.0000 C   0  0
   22.9601  -24.9725    0.0000 O   0  0
   20.1052  -25.8059    0.0000 O   0  0
   20.1033  -27.4554    0.0000 O   0  0
   19.3903  -27.0446    0.0000 C   0  0
   19.3925  -26.2206    0.0000 C   0  0
   23.6742  -24.5634    0.0000 C   0  0
   24.3827  -24.9782    0.0000 C   0  0
   25.0949  -24.5608    0.0000 C   0  0
   24.3698  -23.3213    0.0000 C   0  0
   23.6616  -23.7443    0.0000 C   0  0
   27.3275  -23.3065    0.0000 C   0  0
   28.1359  -23.4755    0.0000 N   0  0
   28.5465  -22.7588    0.0000 N   0  0
   27.9917  -22.1470    0.0000 C   0  0
   29.3628  -22.6702    0.0000 C   0  0
   29.8478  -23.3328    0.0000 C   0  0
   29.6943  -21.9188    0.0000 C   0  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 16 17  1  0
  7 18  1  0
  8 19  1  0
 19 20  1  0
 18 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24  6  2  0
  6 25  1  0
 25 26  2  0
 26 22  1  0
  5 27  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30  5  2  0
  3  5  1  0
 29 31  1  0
  1  6  1  0
 31 32  1  0
  7  8  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00090>
8.15490195998574

><pIC50 value against TTDC00263>
7

$$$$

          11290715552D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -3.9306  -10.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9318  -11.2398    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2169  -11.6527    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2187   -9.9997    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5034  -10.4088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4985  -11.2399    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7066  -11.4921    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4395  -10.5578    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4417   -9.7300    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2298   -9.4764    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7145  -10.1475    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2261  -10.8159    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2293  -11.0409    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6466  -11.6518    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6563  -12.4711    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.3731  -12.8787    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3812  -13.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6716  -14.1217    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9523  -13.7157    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9426  -12.8881    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6808  -14.9466    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2353  -11.8657    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0206  -12.1185    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5037  -11.4497    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0169  -10.7837    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3287  -11.4473    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500  -11.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750  -11.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875  -12.1603    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125  -12.1603    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6221  -12.8754    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4464  -12.8757    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8597  -12.1607    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4428  -11.4439    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6199  -11.4471    0.0000 C   0  0  0  0  0  0           0  0  0
 11  5  1  0     0  0
 11 12  2  0     0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 13 22  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  8  9  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 13  1  0     0  0
 10 11  1  0     0  0
 24 26  1  0     0  0
 12  8  1  0     0  0
 26 27  3  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  8 13  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  2 14  1  0     0  0
 30 31  2  0     0  0
  6  7  1  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7 12  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.04575749056067

><pIC50 value against TTDC00263>
8.09691001300806

$$$$

          11280715242D 1   1.00000     0.00000     0

 41 45  0     0  0            999 V2000
    3.3500   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0792   -3.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3375   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6583   -6.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7625   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0958   -6.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2250   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3625   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6625   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.3000    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3875   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 17  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13  6  1  0     0  0
 14 31  1  0     0  0
 15 13  2  0     0  0
 16  3  2  0     0  0
 17 20  1  0     0  0
 18 19  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 36  1  0     0  0
 22 10  1  0     0  0
 23 24  1  0     0  0
 24 29  2  0     0  0
 25 12  1  0     0  0
 26 11  1  0     0  0
 27 22  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
 31 32  1  0     0  0
 32 38  1  0     0  0
 33 14  1  0     0  0
 34 14  1  0     0  0
 35 23  1  0     0  0
 36 34  1  0     0  0
 37 33  1  0     0  0
 38 25  1  0     0  0
 39 26  1  0     0  0
 40 35  1  0     0  0
 41 35  1  0     0  0
  9 12  1  0     0  0
 15  8  1  0     0  0
 18  4  1  0     0  0
 21 37  1  0     0  0
 24 30  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.39794000867204

><pIC50 value against TTDC00263>
5.85387196432176

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -2.6056    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6068    0.8227    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8919    0.4098    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8937    2.0628    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1784    1.6537    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1781    0.8226    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3876    0.5660    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3881    1.9107    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1020    1.2347    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8963    1.4919    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8971    2.3268    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1034    2.5855    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5654    1.0070    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5646    0.1820    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3490   -0.0737    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8346    0.5932    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3503    1.2611    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8917   -0.4152    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6061   -0.8279    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6059   -1.6529    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6596    0.5924    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4833    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3083    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7208   -0.1186    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5458   -0.1186    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9555   -0.8337    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7797   -0.8341    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1930   -0.1191    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7761    0.5978    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9532    0.5946    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3207   -0.4156    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3209    0.4094    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0350   -0.8283    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7496   -0.4160    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 16 21  1  0     0  0
  5  6  1  0     0  0
 21 22  3  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  2  0     0  0
  8  5  1  0     0  0
 31 33  1  0     0  0
 14 15  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.18708664335714

><pIC50 value against TTDC00263>
6.72124639904717

$$$$

  SciTegic04021211102D

 33 36  0  0  0  0            999 V2000
    0.6354  -15.9525    0.0000 N   0  0
    0.6354  -15.1277    0.0000 C   0  0
    1.3517  -14.7173    0.0000 C   0  0
    2.0680  -15.1277    0.0000 C   0  0
    2.0632  -15.9515    0.0000 C   0  0
    2.7778  -16.3664    0.0000 C   0  0
    3.4918  -15.9524    0.0000 C   0  0
    3.4925  -15.1254    0.0000 C   0  0
    2.7770  -14.7160    0.0000 C   0  0
   -0.0766  -16.3670    0.0000 C   0  0
   -4.3413  -18.8560    0.0000 C   0  0
   -4.3432  -19.6796    0.0000 C   0  0
   -3.6261  -20.0909    0.0000 C   0  0
   -3.6289  -18.4410    0.0000 C   0  0
   -2.9112  -18.8503    0.0000 C   0  0
   -2.9101  -19.6779    0.0000 C   0  0
   -2.1968  -20.0860    0.0000 N   0  0
   -1.4838  -19.6723    0.0000 C   0  0
   -1.4868  -18.8440    0.0000 N   0  0
   -2.2044  -18.4334    0.0000 C   0  0
   -2.2044  -17.6086    0.0000 O   0  0
   -5.0575  -18.4415    0.0000 O   0  0
   -5.0595  -20.0899    0.0000 O   0  0
   -5.7719  -19.6794    0.0000 C   0  0
   -5.7697  -18.8560    0.0000 C   0  0
   -1.4906  -17.1997    0.0000 C   0  0
   -0.7826  -17.6143    0.0000 C   0  0
   -0.0708  -17.1971    0.0000 C   0  0
   -0.7956  -15.9584    0.0000 C   0  0
   -1.5033  -16.3811    0.0000 C   0  0
    4.2074  -14.7148    0.0000 O   0  0
    4.9223  -15.1250    0.0000 C   0  0
   -0.0746  -14.7161    0.0000 O   0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
 11 12  2  0
 12 13  1  0
 13 16  2  0
 15 14  2  0
 14 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 20 21  1  0
 11 22  1  0
 12 23  1  0
 23 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 10  2  0
 10 29  1  0
 29 30  2  0
 30 26  1  0
  8 31  1  0
  1  2  1  0
 31 32  1  0
  2  3  1  0
  2 33  2  0
M  END

><pIC50 value against TTDS00090>
8

><pIC50 value against TTDC00263>
7.52287874528034

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.8267  -13.6322    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5426  -13.2191    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5398  -12.3890    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8249  -11.9802    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1123  -13.2195    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1089  -12.3911    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3199  -12.1384    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8357  -12.8106    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3254  -13.4787    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0620  -11.3552    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8223  -11.1600    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375  -10.7478    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5372   -9.9241    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8224   -9.5116    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1063   -9.9289    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1101  -10.7512    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8206   -8.6871    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5337   -8.2732    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5319   -7.4487    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2487   -8.6840    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9618   -8.2702    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6769   -8.6827    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3896   -8.2696    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3883   -7.4442    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6683   -7.0337    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9586   -7.4491    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6637   -6.2091    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0739  -14.2639    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  4 11  1  0     0  0
  6  7  1  0     0  0
 14 17  1  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
  9 28  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.39794000867204

><pIC50 value against TTDC00263>
8.69897000433602

$$$$

  SciTegic04021211102D

 35 38  0  0  0  0            999 V2000
   31.4777   -8.9125    0.0000 C   0  0
   31.4766   -9.7398    0.0000 C   0  0
   32.1914  -10.1527    0.0000 C   0  0
   32.1896   -8.4997    0.0000 C   0  0
   32.9050   -8.9088    0.0000 C   0  0
   32.9057   -9.7357    0.0000 C   0  0
   33.6210  -10.1466    0.0000 N   0  0
   34.3361   -9.7319    0.0000 C   0  0
   34.3313   -8.9019    0.0000 N   0  0
   33.6154   -8.4947    0.0000 C   0  0
   33.6110   -7.6697    0.0000 O   0  0
   34.3233   -7.2534    0.0000 C   0  0
   35.0759   -7.5846    0.0000 C   0  0
   35.6247   -6.9686    0.0000 N   0  0
   35.2083   -6.2563    0.0000 N   0  0
   34.4023   -6.4322    0.0000 C   0  0
   36.4456   -7.0505    0.0000 C   0  0
   36.9270   -6.3805    0.0000 C   0  0
   37.7479   -6.4624    0.0000 N   0  0
   36.5874   -5.6286    0.0000 O   0  0
   38.0874   -7.2142    0.0000 C   0  0
   37.6042   -7.8821    0.0000 C   0  0
   37.9432   -8.6335    0.0000 C   0  0
   38.7649   -8.7159    0.0000 C   0  0
   39.2466   -8.0408    0.0000 C   0  0
   38.9051   -7.2922    0.0000 C   0  0
   40.0678   -8.1198    0.0000 O   0  0
   40.4100   -8.8705    0.0000 C   0  0
   30.7632   -8.5001    0.0000 O   0  0
   30.7630   -7.6751    0.0000 C   0  0
   30.7618  -10.1518    0.0000 O   0  0
   30.0476   -9.7387    0.0000 C   0  0
   31.4773   -7.2625    0.0000 C   0  0
   31.4771   -6.4375    0.0000 O   0  0
   32.1915   -6.0248    0.0000 C   0  0
  7  8  2  0
 14 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
 12 13  2  0
 25 27  1  0
  5  6  1  0
 27 28  1  0
  3  6  2  0
  1 29  1  0
  6  7  1  0
 29 30  1  0
  1  2  2  0
  2 31  1  0
 13 14  1  0
 31 32  1  0
 14 15  1  0
 30 33  1  0
 15 16  2  0
 33 34  1  0
 16 12  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00090>
8.52287874528034

><pIC50 value against TTDC00263>
7.04575749056067

$$$$

  SciTegic01161211222D

 41 45  0  0  0  0            999 V2000
    4.8944   -5.2208    0.0000 C   0  0
    4.8932   -6.0482    0.0000 C   0  0
    5.6081   -6.4610    0.0000 C   0  0
    5.6063   -4.8080    0.0000 C   0  0
    6.3216   -5.2172    0.0000 C   0  0
    6.3224   -6.0440    0.0000 C   0  0
    7.0377   -6.4550    0.0000 N   0  0
    7.7527   -6.0402    0.0000 C   0  0
    7.7480   -5.2102    0.0000 N   0  0
    7.0321   -4.8030    0.0000 C   0  0
    7.0277   -3.9780    0.0000 N   0  0
    7.7404   -3.5672    0.0000 C   0  0
    7.7381   -2.7458    0.0000 C   0  0
    7.0232   -2.3332    0.0000 N   0  0
    6.3091   -2.7483    0.0000 C   0  0
    6.3099   -3.5759    0.0000 C   0  0
    7.0220   -1.5082    0.0000 C   0  0
    7.7358   -1.0946    0.0000 N   0  0
    6.3069   -1.0968    0.0000 O   0  0
    8.4509   -1.5060    0.0000 C   0  0
    8.4485   -2.3303    0.0000 C   0  0
    9.1627   -2.7416    0.0000 C   0  0
    9.8776   -2.3279    0.0000 C   0  0
    9.8736   -1.4987    0.0000 C   0  0
    9.1588   -1.0911    0.0000 C   0  0
   10.5932   -2.7384    0.0000 O   0  0
   11.3065   -2.3239    0.0000 C   0  0
   12.0221   -2.7343    0.0000 C   0  0
   11.3041   -1.4989    0.0000 C   0  0
    4.1798   -4.8085    0.0000 O   0  0
    3.4655   -5.2211    0.0000 C   0  0
    4.1792   -6.4583    0.0000 O   0  0
    3.4667   -6.0458    0.0000 C   0  0
    2.7542   -6.4583    0.0000 C   0  0
    2.0417   -6.0458    0.0000 C   0  0
    1.3292   -6.4583    0.0000 N   0  0
    0.6158   -6.0453    0.0000 C   0  0
   -0.0945   -6.4543    0.0000 C   0  0
   -0.0978   -7.2780    0.0000 C   0  0
    0.6155   -7.6910    0.0000 C   0  0
    1.3321   -7.2803    0.0000 C   0  0
  4  1  1  0
 18 20  1  0
  9 10  2  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
  2  3  1  0
 23 26  1  0
  5  6  1  0
 26 27  1  0
  3  6  2  0
 27 28  1  0
  6  7  1  0
 27 29  1  0
  1  2  2  0
  1 30  1  0
 11 16  1  0
 30 31  1  0
 12 13  1  0
  2 32  1  0
 13 14  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 15 16  1  0
 34 35  1  0
  7  8  2  0
 35 36  1  0
 36 37  1  0
 14 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 17 19  2  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END

><pIC50 value against TTDS00090>
7.06298389253519

><pIC50 value against TTDC00263>
5.46470587995723

$$$$

  SciTegic06011109532D

 25 26  0  0  0  0            999 V2000
    9.8522    1.9847    0.0000 C   0  0
    9.8511    1.1575    0.0000 C   0  0
   10.5654    0.7447    0.0000 C   0  0
   11.2813    1.1580    0.0000 C   0  0
   11.2786    1.9882    0.0000 C   0  0
   10.5637    2.3975    0.0000 C   0  0
   11.9917    2.4030    0.0000 N   0  0
   12.7076    1.9929    0.0000 C   0  0
   13.4207    2.4079    0.0000 N   0  0
   12.7104    1.1679    0.0000 O   0  0
   10.5615    3.2225    0.0000 Cl  0  0
    9.1362    0.7456    0.0000 O   0  0
    9.1356   -0.0794    0.0000 C   0  0
    8.4187   -0.4868    0.0000 C   0  0
    8.4176   -1.3110    0.0000 C   0  0
    9.1323   -1.7250    0.0000 N   0  0
    9.8495   -1.3087    0.0000 C   0  0
    9.8471   -0.4858    0.0000 N   0  0
    7.7026   -1.7225    0.0000 N   0  0
    7.7059   -0.0714    0.0000 C   0  0
    6.9897   -0.4810    0.0000 N   0  0
    6.2769   -0.0656    0.0000 O   0  0
    5.5608   -0.4752    0.0000 C   0  0
   14.1365    1.9978    0.0000 C   0  0
   14.8496    2.4127    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 15 19  1  0
  4  5  1  0
 14 20  1  0
  8 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  5  6  2  0
  9 24  1  0
  2 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00090>
5.31875876262441

><pIC50 value against TTDC00263>
6.20620961530918

$$$$

  SciTegic04021211102D

 32 35  0  0  0  0            999 V2000
   -4.5639  -23.2291    0.0000 C   0  0
   -4.5651  -24.0565    0.0000 C   0  0
   -3.8503  -24.4694    0.0000 C   0  0
   -3.8521  -22.8164    0.0000 C   0  0
   -3.1367  -23.2255    0.0000 C   0  0
   -3.1359  -24.0523    0.0000 C   0  0
   -2.4206  -24.4633    0.0000 N   0  0
   -1.7056  -24.0485    0.0000 C   0  0
   -1.7104  -23.2186    0.0000 C   0  0
   -2.4263  -22.8113    0.0000 C   0  0
   -1.7184  -21.5701    0.0000 C   0  0
   -0.9658  -21.9013    0.0000 C   0  0
   -0.4170  -21.2853    0.0000 N   0  0
   -0.8333  -20.5729    0.0000 N   0  0
   -1.6393  -20.7489    0.0000 C   0  0
    0.4039  -21.3671    0.0000 C   0  0
    0.8853  -20.6971    0.0000 C   0  0
    1.7062  -20.7790    0.0000 N   0  0
    0.5457  -19.9453    0.0000 O   0  0
    2.0458  -21.5309    0.0000 C   0  0
    1.5626  -22.1988    0.0000 C   0  0
    1.9015  -22.9501    0.0000 C   0  0
    2.7233  -23.0325    0.0000 C   0  0
    3.2050  -22.3575    0.0000 C   0  0
    2.8634  -21.6089    0.0000 C   0  0
    4.0262  -22.4365    0.0000 O   0  0
    4.3684  -23.1872    0.0000 C   0  0
   -5.2785  -22.8168    0.0000 O   0  0
   -5.2787  -21.9918    0.0000 C   0  0
   -5.2799  -24.4684    0.0000 O   0  0
   -5.9940  -24.0554    0.0000 C   0  0
   -2.4306  -21.9864    0.0000 O   0  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 13 16  1  0
  5  4  2  0
 16 17  1  0
  8  9  1  0
 17 18  1  0
  4  1  1  0
 17 19  2  0
  9 10  2  0
 18 20  1  0
 10  5  1  0
 20 21  2  0
 21 22  1  0
 10 32  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
 32 11  1  0
 24 25  2  0
 25 20  1  0
 11 12  2  0
 24 26  1  0
  5  6  1  0
 26 27  1  0
  3  6  2  0
  1 28  1  0
  6  7  1  0
 28 29  1  0
  1  2  2  0
  2 30  1  0
 12 13  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00090>
7.69897000433602

><pIC50 value against TTDC00263>
7.39794000867204

$$$$

  CDK    6/4/10,11:41

 31 36  0  0  0  0  0  0  0  0999 V2000
    8.5237   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170   -2.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551   -1.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -3.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8685   -1.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570   -4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -5.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -5.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -6.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -4.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -4.4683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -3.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  1  0  0  0  0 
  3  4  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 18 17  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
 17 14  1  0  0  0  0 
 21 23  1  0  0  0  0 
 24 25  2  0  0  0  0 
 18 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 28  2  0  0  0  0 
 27 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 27 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
 16 19  2  0  0  0  0 
 25  7  1  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
5.22914798835786

><pIC50 value against TTDC00263>
5.03621217265444

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.2914  -18.8902    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0078  -18.4769    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0050  -17.6463    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2896  -17.2372    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2843  -16.4151    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9992  -16.0010    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9971  -15.1768    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2808  -14.7656    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5652  -15.1847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5708  -16.0075    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7895  -18.7322    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5766  -18.4773    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5763  -17.6494    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7881  -17.3952    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3040  -18.0668    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5309  -16.6113    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2772  -13.9406    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9899  -13.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7062  -13.9345    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9864  -12.7001    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4189  -13.5189    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1317  -13.9320    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8438  -13.5172    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8407  -12.6913    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1195  -12.2821    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4102  -12.6993    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2931  -19.7129    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0075  -20.1256    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5599  -13.9269    0.0000 Cl  0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  1 27  1  0     0  0
  6  7  1  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.52287874528034

><pIC50 value against TTDC00263>
7.39794000867204

$$$$

  SciTegic04021211102D

 34 37  0  0  0  0            999 V2000
    1.6429   -0.1568    0.0000 C   0  0
    1.6429    0.6673    0.0000 C   0  0
    2.3538    1.0794    0.0000 N   0  0
    0.9277    1.0794    0.0000 O   0  0
    3.0690    0.6673    0.0000 C   0  0
    3.0642   -0.1558    0.0000 N   0  0
    3.7778   -0.5683    0.0000 C   0  0
    4.4950   -0.1563    0.0000 C   0  0
    4.4914    0.6738    0.0000 C   0  0
    3.7769    1.0807    0.0000 C   0  0
    5.2060   -0.5684    0.0000 N   0  0
    5.2060   -1.3922    0.0000 C   0  0
    5.9215   -0.1561    0.0000 C   0  0
    0.9277   -0.5689    0.0000 C   0  0
   -3.3344   -3.0518    0.0000 C   0  0
   -3.3363   -3.8791    0.0000 C   0  0
   -2.6204   -4.2922    0.0000 C   0  0
   -2.6231   -2.6393    0.0000 C   0  0
   -1.9066   -3.0505    0.0000 C   0  0
   -1.9054   -3.8774    0.0000 C   0  0
   -1.1931   -4.2871    0.0000 N   0  0
   -0.4771   -3.8716    0.0000 C   0  0
   -0.4802   -3.0441    0.0000 N   0  0
   -1.2008   -2.6359    0.0000 C   0  0
   -1.2008   -1.8117    0.0000 O   0  0
   -4.0454   -2.6398    0.0000 O   0  0
   -4.0473   -4.2912    0.0000 O   0  0
   -4.7627   -3.8789    0.0000 C   0  0
   -4.7606   -3.0519    0.0000 C   0  0
   -0.4881   -1.4010    0.0000 C   0  0
    0.2229   -1.8175    0.0000 C   0  0
    0.9336   -1.3985    0.0000 C   0  0
    0.2099   -0.1627    0.0000 C   0  0
   -0.4967   -0.5789    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
  1 14  1  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
 19 18  2  0
 18 15  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 24 25  1  0
 15 26  1  0
 16 27  1  0
 27 28  1  0
 26 29  1  0
 25 30  1  0
 30 31  2  0
 31 32  1  0
 32 14  2  0
 14 33  1  0
 33 34  2  0
 34 30  1  0
M  END

><pIC50 value against TTDS00090>
8.04575749056067

><pIC50 value against TTDC00263>
6.22184874961636

$$$$

  CDK    9/16/09,9:59

 42 47  0  0  0  0  0  0  0  0999 V2000
   15.2194    0.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2182   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9331   -1.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9313    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6466    0.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6474   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3627   -1.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0777   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0730    0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3571    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5034   -1.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7893   -0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7945    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0812    0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3655    0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0813   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3527    1.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3644   -1.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6482   -2.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6496   -3.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0765   -2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0814   -3.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3688   -3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5459   -4.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3680   -4.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6989   -3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7849    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5019    0.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7799    1.4858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6508    0.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2138    0.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9308    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6486    1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9380    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2213    1.4775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2198    0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5082    1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5109    2.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7977    3.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254    3.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 24  2  0  0  0  0 
 10  5  1  0  0  0  0 
 23 22  2  0  0  0  0 
 22 19  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
 12 13  2  0  0  0  0 
  9 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 29 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 31 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 31 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 10 18  2  0  0  0  0 
 36 39  1  0  0  0  0 
  8  9  2  0  0  0  0 
 39 40  1  0  0  0  0 
  7 19  1  0  0  0  0 
 40 41  1  0  0  0  0 
  4  1  1  0  0  0  0 
 40 42  2  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
7.38721614328026

><pIC50 value against TTDC00263>
8.65757731917779

$$$$

  SciTegic04021211102D

 38 42  0  0  0  0            999 V2000
    5.6986  -15.8083    0.0000 C   0  0
    5.6974  -16.6357    0.0000 C   0  0
    6.4122  -17.0485    0.0000 C   0  0
    6.4104  -15.3955    0.0000 C   0  0
    7.1258  -15.8047    0.0000 C   0  0
    7.1266  -16.6315    0.0000 C   0  0
    7.8419  -17.0425    0.0000 N   0  0
    8.5569  -16.6277    0.0000 C   0  0
    8.5521  -15.7977    0.0000 N   0  0
    7.8362  -15.3905    0.0000 C   0  0
    7.8319  -14.5655    0.0000 O   0  0
    8.5441  -14.1492    0.0000 C   0  0
    9.2967  -14.4804    0.0000 C   0  0
    9.8455  -13.8644    0.0000 N   0  0
    9.4292  -13.1521    0.0000 N   0  0
    8.6232  -13.3280    0.0000 C   0  0
   10.6664  -13.9463    0.0000 C   0  0
   11.1478  -13.2763    0.0000 C   0  0
   11.9687  -13.3582    0.0000 N   0  0
   10.8082  -12.5244    0.0000 O   0  0
   12.3083  -14.1101    0.0000 C   0  0
   11.8251  -14.7780    0.0000 C   0  0
   12.1640  -15.5293    0.0000 C   0  0
   12.9858  -15.6117    0.0000 C   0  0
   13.4675  -14.9367    0.0000 C   0  0
   13.1259  -14.1880    0.0000 C   0  0
   14.2887  -15.0157    0.0000 O   0  0
   14.6309  -15.7663    0.0000 C   0  0
    4.9840  -15.3960    0.0000 O   0  0
    4.9838  -14.5710    0.0000 C   0  0
    4.9826  -17.0476    0.0000 O   0  0
    4.2685  -16.6345    0.0000 C   0  0
    3.5537  -17.0465    0.0000 C   0  0
    2.8395  -16.6334    0.0000 N   0  0
    2.7541  -15.8151    0.0000 C   0  0
    1.9473  -15.6430    0.0000 C   0  0
    1.5342  -16.3572    0.0000 C   0  0
    2.0858  -16.9706    0.0000 C   0  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
 12 13  2  0
 25 27  1  0
  5  6  1  0
 27 28  1  0
  3  6  2  0
  1 29  1  0
  6  7  1  0
 29 30  1  0
  1  2  2  0
  2 31  1  0
 13 14  1  0
 31 32  1  0
 14 15  1  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
 34 35  1  0
 16 12  1  0
  7  8  2  0
 14 17  1  0
  5  4  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
M  END

><pIC50 value against TTDS00090>
8.30102999566398

><pIC50 value against TTDC00263>
7.52287874528034

$$$$

  SciTegic04301217482D

 32 35  0  0  0  0            999 V2000
   -2.6264  -22.7125    0.0000 C   0  0
   -2.6276  -23.5398    0.0000 C   0  0
   -1.9128  -23.9527    0.0000 C   0  0
   -1.1963  -23.5394    0.0000 C   0  0
   -1.1992  -22.7088    0.0000 C   0  0
   -1.9146  -22.2997    0.0000 C   0  0
   -0.4812  -23.9507    0.0000 N   0  0
    0.2326  -23.5371    0.0000 C   0  0
    0.9444  -23.9489    0.0000 N   0  0
    0.9367  -22.2989    0.0000 N   0  0
    0.2263  -22.7142    0.0000 C   0  0
    1.6569  -22.7101    0.0000 C   0  0
    1.6558  -23.5357    0.0000 C   0  0
    2.3690  -23.9476    0.0000 C   0  0
    3.0839  -23.5351    0.0000 C   0  0
    3.0810  -22.7064    0.0000 C   0  0
    2.3671  -22.2982    0.0000 C   0  0
    3.7938  -22.2912    0.0000 O   0  0
    4.5099  -22.7009    0.0000 C   0  0
    4.5087  -23.5261    0.0000 C   0  0
    5.2239  -23.9358    0.0000 C   0  0
    5.9378  -23.5205    0.0000 N   0  0
    5.9320  -22.6912    0.0000 C   0  0
    5.2162  -22.2853    0.0000 C   0  0
    6.6434  -22.2735    0.0000 C   0  0
    7.3609  -22.6807    0.0000 N   0  0
    6.6373  -21.4485    0.0000 O   0  0
    7.3669  -23.5057    0.0000 C   0  0
   -3.3424  -23.9518    0.0000 C   0  0
   -4.0565  -23.5387    0.0000 C   0  0
   -3.3430  -24.7768    0.0000 C   0  0
   -4.0625  -24.3583    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 23 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
  1  2  2  0
  2 29  1  0
 13 14  2  0
 29 30  1  0
  4  7  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDS00090>
6

><pIC50 value against TTDC00263>
6

$$$$

  SciTegic04021211102D

 39 43  0  0  0  0            999 V2000
   -5.4473  -15.5000    0.0000 C   0  0
   -5.4484  -16.3273    0.0000 C   0  0
   -4.7336  -16.7402    0.0000 C   0  0
   -4.7354  -15.0872    0.0000 C   0  0
   -4.0200  -15.4963    0.0000 C   0  0
   -4.0193  -16.3232    0.0000 C   0  0
   -3.3040  -16.7341    0.0000 N   0  0
   -2.5889  -16.3194    0.0000 C   0  0
   -2.5937  -15.4894    0.0000 N   0  0
   -3.3096  -15.0822    0.0000 C   0  0
   -3.3140  -14.2572    0.0000 O   0  0
   -2.6017  -13.8409    0.0000 C   0  0
   -1.8491  -14.1721    0.0000 C   0  0
   -1.3003  -13.5561    0.0000 N   0  0
   -1.7167  -12.8438    0.0000 N   0  0
   -2.5227  -13.0197    0.0000 C   0  0
   -0.4794  -13.6380    0.0000 C   0  0
    0.0020  -12.9680    0.0000 C   0  0
    0.8229  -13.0499    0.0000 N   0  0
   -0.3376  -12.2161    0.0000 O   0  0
    1.1624  -13.8017    0.0000 C   0  0
    0.6792  -14.4696    0.0000 C   0  0
    1.0182  -15.2210    0.0000 C   0  0
    1.8399  -15.3034    0.0000 C   0  0
    2.3216  -14.6283    0.0000 C   0  0
    1.9801  -13.8797    0.0000 C   0  0
    3.1428  -14.7073    0.0000 O   0  0
    3.4850  -15.4580    0.0000 C   0  0
   -6.1632  -15.0876    0.0000 O   0  0
   -6.1630  -14.2626    0.0000 C   0  0
   -6.1701  -16.7393    0.0000 O   0  0
   -6.8810  -16.3262    0.0000 C   0  0
   -6.8817  -13.8503    0.0000 C   0  0
   -6.8815  -13.0253    0.0000 N   0  0
   -6.1631  -12.6123    0.0000 C   0  0
   -6.1649  -11.7909    0.0000 C   0  0
   -6.8772  -11.3747    0.0000 C   0  0
   -7.5943  -11.7862    0.0000 C   0  0
   -7.5992  -12.6138    0.0000 C   0  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
 12 13  2  0
 25 27  1  0
  5  6  1  0
 27 28  1  0
  3  6  2  0
  1 29  1  0
  6  7  1  0
 29 30  1  0
  1  2  2  0
  2 31  1  0
 13 14  1  0
 31 32  1  0
 14 15  1  0
 30 33  1  0
 15 16  2  0
 33 34  1  0
 34 35  1  0
 16 12  1  0
  7  8  2  0
 14 17  1  0
  5  4  2  0
 17 18  1  0
 34 39  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
M  END

><pIC50 value against TTDS00090>
8

><pIC50 value against TTDC00263>
6.39794000867204

$$$$

  SciTegic01161211232D

 32 35  0  0  0  0            999 V2000
    3.8944  -25.6357    0.0000 C   0  0
    3.8932  -26.4634    0.0000 C   0  0
    4.6061  -26.8763    0.0000 C   0  0
    5.3256  -26.4628    0.0000 C   0  0
    5.3224  -25.6317    0.0000 C   0  0
    4.6042  -25.2230    0.0000 C   0  0
    4.6003  -24.3979    0.0000 N   0  0
    5.3129  -23.9820    0.0000 C   0  0
    5.3091  -23.1570    0.0000 O   0  0
    6.0293  -24.3912    0.0000 N   0  0
    6.7419  -23.9754    0.0000 C   0  0
    7.4554  -24.3855    0.0000 C   0  0
    8.1674  -23.9703    0.0000 C   0  0
    8.1640  -23.1445    0.0000 C   0  0
    7.4426  -22.7355    0.0000 C   0  0
    6.7335  -23.1530    0.0000 C   0  0
    4.6048  -27.6979    0.0000 C   0  0
    5.2709  -28.8548    0.0000 S   0  0
    5.3580  -28.0345    0.0000 C   0  0
    4.4636  -29.0253    0.0000 C   0  0
    4.0568  -28.3122    0.0000 C   0  0
    3.2377  -28.3089    0.0000 C   0  0
    2.8244  -29.0180    0.0000 N   0  0
    3.2361  -29.7319    0.0000 C   0  0
    4.0539  -29.7316    0.0000 N   0  0
    2.8281  -27.5927    0.0000 N   0  0
    6.0731  -27.6228    0.0000 C   0  0
    7.4359  -21.9105    0.0000 C   0  0
    8.1470  -21.4921    0.0000 F   0  0
    6.7180  -21.5038    0.0000 F   0  0
    7.4300  -21.0843    0.0000 F   0  0
    7.4579  -25.2105    0.0000 F   0  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 15 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 28 30  1  0
 14 15  1  0
 28 31  1  0
  3  4  2  0
 12 32  1  0
M  END

><pIC50 value against TTDS00090>
7.56863623584101

><pIC50 value against TTDC00263>
7.24412514432751

$$$$

  SciTegic04301217482D

 32 35  0  0  0  0            999 V2000
    9.1236  -12.4916    0.0000 C   0  0
    9.1224  -13.3190    0.0000 C   0  0
    9.8372  -13.7319    0.0000 C   0  0
   10.5537  -13.3185    0.0000 C   0  0
   10.5508  -12.4880    0.0000 C   0  0
    9.8354  -12.0789    0.0000 C   0  0
   11.2688  -13.7299    0.0000 N   0  0
   11.9826  -13.3163    0.0000 C   0  0
   12.6944  -13.7281    0.0000 N   0  0
   12.6867  -12.0781    0.0000 C   0  0
   11.9763  -12.4934    0.0000 N   0  0
   13.4069  -12.4893    0.0000 C   0  0
   13.4058  -13.3148    0.0000 C   0  0
   14.1190  -13.7268    0.0000 C   0  0
   14.8339  -13.3143    0.0000 C   0  0
   14.8310  -12.4856    0.0000 C   0  0
   14.1171  -12.0774    0.0000 C   0  0
   15.5438  -12.0703    0.0000 O   0  0
   16.2599  -12.4801    0.0000 C   0  0
   16.2587  -13.3053    0.0000 C   0  0
   16.9739  -13.7149    0.0000 C   0  0
   17.6878  -13.2996    0.0000 N   0  0
   17.6820  -12.4704    0.0000 C   0  0
   16.9662  -12.0644    0.0000 C   0  0
   18.3934  -12.0526    0.0000 C   0  0
   19.1109  -12.4599    0.0000 N   0  0
   18.3873  -11.2277    0.0000 O   0  0
   19.1169  -13.2849    0.0000 C   0  0
    8.4076  -13.7309    0.0000 C   0  0
    7.6935  -13.3179    0.0000 C   0  0
    8.4070  -14.5559    0.0000 C   0  0
    7.6875  -14.1375    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 23 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
  1  2  2  0
  2 29  1  0
 13 14  2  0
 29 30  1  0
  4  7  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDS00090>
6

><pIC50 value against TTDC00263>
6

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -0.5139   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5151  -10.6023    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1997  -11.0152    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1979   -9.3622    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9133   -9.7713    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9136  -10.6024    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7040  -10.8590    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7036   -9.5143    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1936  -10.1903    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9879   -9.9331    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9888   -9.0982    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1951   -8.8395    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6571  -10.4180    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6563  -11.2430    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4406  -11.4987    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9263  -10.8318    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4420  -10.1639    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1999  -11.8402    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5144  -12.2529    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5142  -13.0779    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7513  -10.8326    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750  -10.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125  -11.5436    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6375  -11.5436    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0471  -12.2587    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8714  -12.2591    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2847  -11.5441    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8678  -10.8272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0449  -10.8304    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2290  -11.8406    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9434  -12.2533    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6556  -11.8422    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3678  -12.2514    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3718  -13.0767    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6574  -13.4912    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9390  -13.0804    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0878  -13.4867    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 16 21  1  0     0  0
  5  6  1  0     0  0
 21 22  3  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 10 13  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.65757731917779

><pIC50 value against TTDC00263>
7.34678748622466

$$$$

          11290715552D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   10.8277  -16.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8266  -16.9523    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5414  -17.3652    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5396  -15.7122    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2550  -16.1213    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2599  -16.9524    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0517  -17.2046    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3188  -16.2703    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3166  -15.4425    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5286  -15.1889    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0438  -15.8600    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5322  -16.5284    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9876  -16.7534    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9936  -17.5782    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7789  -17.8310    0.0000 S   0  0  0  0  0  0           0  0  0
   16.2621  -17.1622    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7752  -16.4962    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0870  -17.1598    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9083  -17.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7333  -17.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1458  -17.8728    0.0000 O   0  0  0  0  0  0           0  0  0
   18.7333  -18.5873    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1458  -19.3017    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7333  -20.0162    0.0000 O   0  0  0  0  0  0           0  0  0
   17.9083  -20.0162    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1132  -15.7126    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3988  -16.1253    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6479  -15.7916    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0960  -16.4048    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5087  -17.1192    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3156  -16.9474    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
 11  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 11 12  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  3  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  8  9  2  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
  1 26  1  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
  8 13  1  0     0  0
 13 14  2  0     0  0
  3  6  2  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.52287874528034

><pIC50 value against TTDC00263>
8.04575749056067

$$$$

          08180812472D 1   1.00000     0.00000     0

 18 21  0     0  0            999 V2000
    6.7392  -23.2100    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0684  -22.7328    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4052  -23.2192    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6663  -24.0018    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4910  -23.9989    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0014  -24.4922    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5788  -23.2259    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3285  -24.0093    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0231  -22.6142    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2193  -22.7914    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9672  -23.5787    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5246  -24.1865    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9775  -24.6622    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7986  -24.5714    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2889  -25.2362    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9581  -25.9919    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1370  -26.0827    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6467  -25.4178    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  1  5  2  0     0  0
  7  8  1  0     0  0
  6  8  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
  8 12  2  0     0  0
  7  9  2  0     0  0
  3  7  1  0     0  0
  4  6  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 13 18  2  0     0  0
  5 13  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.52287874528034

><pIC50 value against TTDC00263>
6.52287874528034

$$$$

  SciTegic01161211253D

 44 52  0  0  0  0            999 V2000
   -2.2982   -0.1768    0.0000 C   0  0
   -2.7107    0.5377    0.0000 C   0  0
   -3.5357    0.5377    0.0000 C   0  0
   -3.9482   -0.1768    0.0000 C   0  0
   -3.5357   -0.8913    0.0000 C   0  0
   -2.7107   -0.8913    0.0000 C   0  0
   -2.1587    1.1508    0.0000 N   0  0
   -1.4912   -0.0052    0.0000 C   0  0
   -1.4050    0.8152    0.0000 C   0  0
   -4.0877    1.1508    0.0000 N   0  0
   -4.8414    0.8152    0.0000 C   0  0
   -4.7552   -0.0052    0.0000 C   0  0
    0.0161    0.6659    0.0000 C   0  0
   -0.6513    1.1508    0.0000 C   0  0
   -0.8238   -0.4902    0.0000 C   0  0
   -0.0701   -0.1546    0.0000 C   0  0
   -5.5951    1.1508    0.0000 C   0  0
   -6.2625    0.6659    0.0000 C   0  0
   -6.1763   -0.1546    0.0000 C   0  0
   -5.4226   -0.4902    0.0000 C   0  0
   -3.1232    2.5634    0.0000 O   0  0
   -3.9777    3.3000    0.0000 C   0  0
   -2.3277    3.3884    0.0000 C   0  0  1  0  0  0
   -3.1821    3.9188    0.0000 C   0  0  2  0  0  0
   -3.9162    1.9578    0.0000 C   0  0  2  0  0  0
   -2.3302    1.9577    0.0000 C   0  0  2  0  0  0
   -3.2257    4.7426    0.0000 N   0  0
   -3.9609    5.1168    0.0000 C   0  0
   -2.5339    5.1922    0.0000 C   0  0
   -4.0044    5.9407    0.0000 O   0  0
   -4.6526    4.6672    0.0000 C   0  0
   -5.3671    5.0797    0.0000 C   0  0
   -6.0816    4.6672    0.0000 C   0  0
   -6.0816    3.8422    0.0000 C   0  0
   -5.3671    3.4297    0.0000 C   0  0
   -4.6526    3.8422    0.0000 C   0  0
   -1.6064    3.7888    0.0000 O   0  0
   -0.8919    3.3763    0.0000 C   0  0
   -3.7907   -1.6758    0.0000 C   0  0
   -3.1232   -2.1608    0.0000 N   0  0
   -2.4558   -1.6759    0.0000 C   0  0
   -4.5753   -1.9307    0.0000 O   0  0
   -1.5096    2.0432    0.0000 C   0  0
   -4.7384    2.0252    0.0000 H   0  0
  6  1  1  0
  2  3  1  0
  4  5  1  0
  1  8  1  0
  2  1  2  0
  7  2  1  0
  7  9  1  0
 10  3  1  0
  4  3  2  0
 12  4  1  0
 10 11  1  0
 14  9  2  0
  9  8  1  0
  8 15  2  0
 13 14  1  0
 16 13  2  0
 15 16  1  0
 11 17  1  0
 12 11  2  0
 20 12  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10 25  1  0
 25 21  1  0
  7 26  1  0
 26 21  1  0
 25 22  1  0
 26 23  1  0
 22 24  1  0
 23 24  1  0
 24 27  1  1
 27 28  1  0
 27 29  1  0
 28 30  2  0
 28 31  1  0
 32 31  2  0
 36 31  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 23 37  1  1
 37 38  1  0
  5 39  1  0
  6  5  2  0
  6 41  1  0
 39 40  1  0
 40 41  1  0
 39 42  2  0
 26 43  1  6
 25 44  1  6
M  END

><pIC50 value against TTDS00090>
7.82390874094432

><pIC50 value against TTDC00263>
6.84771165561694

$$$$

  CDK    9/16/09,9:59

 41 46  0  0  0  0  0  0  0  0999 V2000
   -1.9014  -19.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026  -20.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878  -20.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1896  -19.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742  -19.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734  -20.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419  -20.7341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569  -20.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521  -19.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362  -19.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174  -20.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315  -20.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263  -19.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0396  -19.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7554  -19.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7534  -20.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0395  -20.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319  -18.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436  -21.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726  -21.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713  -22.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557  -21.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606  -22.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480  -23.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251  -24.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472  -24.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780  -23.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641  -19.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810  -19.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591  -18.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4701  -19.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1907  -19.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9010  -19.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9074  -18.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6135  -17.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3301  -18.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3369  -19.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6187  -19.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0420  -17.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930  -19.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100  -19.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 24  2  0  0  0  0 
 10  5  1  0  0  0  0 
 23 22  2  0  0  0  0 
 22 19  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
 12 13  2  0  0  0  0 
  9 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 10 18  2  0  0  0  0 
 36 39  1  0  0  0  0 
  8  9  2  0  0  0  0 
 29 40  1  0  0  0  0 
  7 19  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
7.44369749923271

><pIC50 value against TTDC00263>
9.15490195998574

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   12.8456  -10.3402    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5620   -9.9269    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5591   -9.0963    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8438   -8.6872    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8384   -7.8651    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5533   -7.4510    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5512   -6.6268    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8350   -6.2156    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1194   -6.6347    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1250   -7.4575    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3437  -10.1822    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1307   -9.9273    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1305   -9.0994    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3423   -8.8452    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8582   -9.5168    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0850   -8.0613    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8314   -5.3906    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5441   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2603   -5.3845    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5405   -4.1501    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9730   -4.9689    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6858   -5.3820    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3980   -4.9672    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3949   -4.1413    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6736   -3.7321    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9644   -4.1493    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2461   -3.7435    0.0000 F   0  0  0  0  0  0           0  0  0
   17.1141   -5.3769    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8473  -11.1629    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5617  -11.5756    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
  1 29  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.44369749923271

><pIC50 value against TTDC00263>
7.56863623584101

$$$$

  CDK    9/16/09,9:59

 39 44  0  0  0  0  0  0  0  0999 V2000
   13.7486    0.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7474    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4622   -0.4110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4604    1.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1758    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1766    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8919   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6069    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6021    0.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8862    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0326   -0.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3185    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3237    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6104    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6105   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8819    2.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8936   -1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1774   -1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1787   -2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6057   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6106   -2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8980   -2.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0751   -3.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8972   -3.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2280   -3.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3141    1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0310    0.8485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3091    2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1799    1.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    1.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7490    2.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    2.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    2.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202    1.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354    0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6086    2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  7 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 24  2  0  0  0  0 
 10  5  1  0  0  0  0 
 23 22  2  0  0  0  0 
 22 19  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2 11  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
 12 13  2  0  0  0  0 
  9 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 15 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 38  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 10 18  2  0  0  0  0 
 36 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
9

><pIC50 value against TTDC00263>
9.09691001300806

$$$$

  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 TTDS00090>
8.49485002168009

><pIC50 value against TTDC00263>
7.72124639904717

$$$$

  SciTegic01161211253D

 34 41  0  0  0  0            999 V2000
    7.0998   -3.4867    0.0000 C   0  0  1  0  0  0
    7.9082   -3.4867    0.0000 C   0  0
    8.1598   -2.7183    0.0000 C   0  0  2  0  0  0
    7.5040   -2.2414    0.0000 O   0  0
    6.8524   -2.7183    0.0000 C   0  0  2  0  0  0
    6.5609   -2.0046    0.0000 N   0  0
    8.4921   -2.0168    0.0000 N   0  0
    7.1162   -1.3922    0.0000 C   0  0
    7.9409   -1.3922    0.0000 C   0  0
    6.7038   -0.6778    0.0000 C   0  0
    8.3614   -0.6778    0.0000 C   0  0
    7.1243    0.0490    0.0000 C   0  0
    7.9531    0.0490    0.0000 C   0  0
    5.8015   -1.6657    0.0000 C   0  0
    9.2514   -1.6780    0.0000 C   0  0
    9.1738   -0.8533    0.0000 C   0  0
    5.8913   -0.8492    0.0000 C   0  0
    6.8671    0.8329    0.0000 C   0  0
    7.5407    1.3228    0.0000 N   0  0
    8.2104    0.8329    0.0000 C   0  0
    5.0626   -2.0046    0.0000 C   0  0
   10.0108   -2.0291    0.0000 C   0  0
    9.8516   -0.3633    0.0000 C   0  0
    5.2299   -0.3633    0.0000 C   0  0
   10.6926   -1.5474    0.0000 C   0  0
   10.6150   -0.7145    0.0000 C   0  0
    4.4787   -0.7023    0.0000 C   0  0
    4.3971   -1.5229    0.0000 C   0  0
    6.1486   -3.1151    0.0000 C   0  0
    8.7288   -3.2866    0.0000 H   0  0
    6.3935   -3.8868    0.0000 O   0  0
    7.0917   -4.2950    0.0000 C   0  0
    7.7877   -4.7062    0.0000 O   0  0
    8.9958    1.0854    0.0000 O   0  0
  5  1  1  0
  8  6  1  0
  9  8  1  0
 10  8  2  0
 11  9  2  0
 12 10  1  0
 13 12  2  0
 14  6  1  0
 15  7  1  0
 16 15  2  0
 17 14  2  0
 18 12  1  0
 19 18  1  0
 20 13  1  0
 21 14  1  0
 22 15  1  0
 23 16  1  0
 24 17  1  0
 25 22  2  0
 26 23  2  0
 27 28  1  0
 28 21  2  0
 10 17  1  0
  9  7  1  0
 11 16  1  0
 24 27  2  0
 11 13  1  0
 20 19  1  0
 25 26  1  0
  3  7  1  0
  5  6  1  0
  1  2  1  0
  5 29  1  6
  3 30  1  6
  2  3  1  0
  1 31  1  1
  3  4  1  0
  1 32  1  0
  4  5  1  0
 32 33  1  0
 20 34  2  0
M  END

><pIC50 value against TTDS00090>
8.58502665202918

><pIC50 value against TTDC00263>
7.50863830616573

$$$$

  SciTegic04301217482D

 32 35  0  0  0  0            999 V2000
   10.9902  -22.0916    0.0000 C   0  0
   10.9891  -22.9190    0.0000 C   0  0
   11.7039  -23.3319    0.0000 C   0  0
   12.4203  -22.9185    0.0000 C   0  0
   12.4175  -22.0880    0.0000 C   0  0
   11.7021  -21.6789    0.0000 C   0  0
   13.1355  -23.3299    0.0000 N   0  0
   13.8493  -22.9163    0.0000 C   0  0
   14.5610  -23.3281    0.0000 N   0  0
   14.5534  -21.6781    0.0000 C   0  0
   13.8430  -22.0934    0.0000 C   0  0
   15.2735  -22.0893    0.0000 C   0  0
   15.2724  -22.9148    0.0000 C   0  0
   15.9857  -23.3268    0.0000 C   0  0
   16.7005  -22.9143    0.0000 C   0  0
   16.6976  -22.0856    0.0000 C   0  0
   15.9838  -21.6774    0.0000 C   0  0
   17.4105  -21.6703    0.0000 O   0  0
   18.1266  -22.0801    0.0000 C   0  0
   18.1254  -22.9053    0.0000 C   0  0
   18.8406  -23.3149    0.0000 C   0  0
   19.5545  -22.8996    0.0000 N   0  0
   19.5486  -22.0704    0.0000 C   0  0
   18.8329  -21.6644    0.0000 C   0  0
   20.2600  -21.6526    0.0000 C   0  0
   20.9775  -22.0599    0.0000 N   0  0
   20.2540  -20.8277    0.0000 O   0  0
   20.9836  -22.8849    0.0000 C   0  0
   10.2743  -23.3309    0.0000 C   0  0
    9.5601  -22.9179    0.0000 C   0  0
   10.2736  -24.1559    0.0000 C   0  0
    9.5542  -23.7375    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 23 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
  1  2  2  0
  2 29  1  0
 13 14  2  0
 29 30  1  0
  4  7  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDS00090>
6

><pIC50 value against TTDC00263>
6

$$$$

  SciTegic04021211102D

 31 34  0  0  0  0            999 V2000
   11.1375  -15.0665    0.0000 O   0  0
   10.4262  -15.4796    0.0000 C   0  0
    6.1333  -17.9592    0.0000 C   0  0
    6.1333  -18.7871    0.0000 C   0  0
    6.8480  -19.1990    0.0000 C   0  0
    6.8480  -17.5473    0.0000 C   0  0
    7.5670  -17.9592    0.0000 C   0  0
    7.5670  -18.7871    0.0000 C   0  0
    8.2818  -19.1990    0.0000 N   0  0
    8.9966  -18.7871    0.0000 C   0  0
    8.9966  -17.9592    0.0000 N   0  0
    8.2818  -17.5473    0.0000 C   0  0
    8.2818  -16.7193    0.0000 O   0  0
    5.4185  -17.5473    0.0000 O   0  0
    5.4185  -19.1990    0.0000 O   0  0
    4.7036  -18.7871    0.0000 C   0  0
    4.7036  -17.9592    0.0000 C   0  0
    8.9966  -16.3074    0.0000 C   0  0
    9.7114  -16.7193    0.0000 C   0  0
   10.4262  -16.3074    0.0000 C   0  0
    9.7114  -15.0677    0.0000 C   0  0
    8.9966  -15.4796    0.0000 C   0  0
   11.8502  -15.4878    0.0000 C   0  0
   11.8411  -16.3126    0.0000 C   0  0
   11.1229  -16.7185    0.0000 C   0  0
   11.1138  -17.5434    0.0000 C   0  0
   11.8266  -17.9646    0.0000 C   0  0
   12.5449  -17.5589    0.0000 C   0  0
   12.5539  -16.7339    0.0000 C   0  0
   13.2576  -17.9800    0.0000 O   0  0
   13.2485  -18.8050    0.0000 C   0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  8  2  0
  7  6  2  0
  6  3  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 12 13  1  0
  3 14  1  0
  4 15  1  0
 15 16  1  0
 14 17  1  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20  2  2  0
  2 21  1  0
 21 22  2  0
 22 18  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 30 31  1  0
  1 23  1  0
M  END

><pIC50 value against TTDS00090>
7.69897000433602

><pIC50 value against TTDC00263>
6.52287874528034

$$$$

  SciTegic04021211102D

 31 34  0  0  0  0            999 V2000
    5.8486  -23.3666    0.0000 C   0  0
    5.8474  -24.1940    0.0000 C   0  0
    6.5622  -24.6069    0.0000 C   0  0
    6.5604  -22.9539    0.0000 C   0  0
    7.2758  -23.3630    0.0000 C   0  0
    7.2766  -24.1898    0.0000 C   0  0
    7.9919  -24.6008    0.0000 N   0  0
    8.7069  -24.1860    0.0000 C   0  0
    8.7021  -23.3561    0.0000 N   0  0
    7.9862  -22.9488    0.0000 C   0  0
    7.9819  -22.1239    0.0000 O   0  0
    8.6941  -21.7076    0.0000 C   0  0
    9.4467  -22.0388    0.0000 C   0  0
    9.9955  -21.4228    0.0000 N   0  0
    9.5792  -20.7104    0.0000 N   0  0
    8.7732  -20.8864    0.0000 C   0  0
   10.8164  -21.5046    0.0000 C   0  0
   11.2978  -20.8346    0.0000 C   0  0
   12.1187  -20.9165    0.0000 N   0  0
   10.9582  -20.0828    0.0000 O   0  0
   12.4583  -21.6684    0.0000 C   0  0
    5.1340  -22.9543    0.0000 O   0  0
    5.1338  -22.1293    0.0000 C   0  0
    5.1326  -24.6059    0.0000 O   0  0
    4.4185  -24.1929    0.0000 C   0  0
   12.0535  -22.3820    0.0000 C   0  0
   12.6088  -22.9922    0.0000 N   0  0
   13.3607  -22.6526    0.0000 N   0  0
   13.2700  -21.8327    0.0000 C   0  0
   14.0774  -23.0613    0.0000 C   0  0
   14.0818  -23.8863    0.0000 C   0  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7  8  2  0
 14 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
  1 22  1  0
 22 23  1  0
 10 11  1  0
  2 24  1  0
  2  3  1  0
 24 25  1  0
 21 26  1  0
 11 12  1  0
 12 13  2  0
  5  6  1  0
  3  6  2  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 21  2  0
  6  7  1  0
 28 30  1  0
  1  2  2  0
 30 31  1  0
M  END

><pIC50 value against TTDS00090>
8.39794000867204

><pIC50 value against TTDC00263>
6.69897000433602

$$$$

  CDK    12/20/10,14:45

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.9333  -15.4917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6333  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750  -15.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083  -13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9625  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583  -15.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000  -14.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750  -16.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875  -15.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875  -16.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6458  -15.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2625  -12.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208  -16.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458  -16.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167  -15.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0708  -15.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -15.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625  -15.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750  -16.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0083  -12.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7667  -14.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708  -12.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583  -16.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4125  -12.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708  -13.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6458  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3250  -13.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375  -12.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -15.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167  -14.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000  -11.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -13.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917  -15.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875  -14.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  3  1  0  0  0  0 
  7  2  1  0  0  0  0 
  8  3  2  0  0  0  0 
  9  2  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 18  2  0  0  0  0 
 12 11  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14  4  1  0  0  0  0 
 15  1  2  0  0  0  0 
 16  1  2  0  0  0  0 
 17  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19  6  2  0  0  0  0 
 20 13  1  0  0  0  0 
 21 25  1  0  0  0  0 
 22 14  2  0  0  0  0 
 23  5  1  0  0  0  0 
 24  9  1  0  0  0  0 
 25 20  2  0  0  0  0 
 26 30  1  0  0  0  0 
 27 14  1  0  0  0  0 
 28 24  1  0  0  0  0 
 29 23  1  0  0  0  0 
 30 28  1  0  0  0  0 
 31 17  1  0  0  0  0 
 32 17  2  0  0  0  0 
 33 26  1  0  0  0  0 
 34 26  1  0  0  0  0 
 35 32  1  0  0  0  0 
 36 31  2  0  0  0  0 
 37 36  1  0  0  0  0 
 37 35  2  0  0  0  0 
 12 21  2  0  0  0  0 
  6 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00090>
6

><pIC50 value against TTDC00263>
6

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
    2.0140  -23.0461    0.0000 C   0  0
    2.0127  -23.8732    0.0000 C   0  0
    2.7253  -24.2859    0.0000 C   0  0
    3.4442  -23.8727    0.0000 C   0  0
    3.4411  -23.0420    0.0000 C   0  0
    2.7233  -22.6335    0.0000 C   0  0
    2.7243  -25.1056    0.0000 C   0  0
    2.7201  -26.7540    0.0000 C   0  0
    3.4373  -26.3386    0.0000 C   0  0
    3.4354  -25.5161    0.0000 C   0  0
    2.7195  -21.8089    0.0000 N   0  0
    3.4315  -21.3934    0.0000 C   0  0
    3.4277  -20.5688    0.0000 O   0  0
    4.1476  -21.8022    0.0000 N   0  0
    4.8598  -21.3867    0.0000 C   0  0
    5.5765  -21.7987    0.0000 C   0  0
    6.2881  -21.3838    0.0000 C   0  0
    6.2847  -20.5584    0.0000 C   0  0
    5.5637  -20.1496    0.0000 C   0  0
    4.8549  -20.5668    0.0000 C   0  0
    2.0062  -26.3398    0.0000 C   0  0
    2.0117  -25.5129    0.0000 C   0  0
    1.2269  -25.2521    0.0000 C   0  0
    0.7365  -25.9179    0.0000 N   0  0
    1.2180  -26.5900    0.0000 N   0  0
    0.9775  -24.4663    0.0000 N   0  0
    5.5790  -22.6233    0.0000 F   0  0
    5.5569  -19.3251    0.0000 C   0  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 16 27  1  0
  6  1  1  0
 19 28  1  0
M  END

><pIC50 value against TTDS00090>
8.30102999566398

><pIC50 value against TTDC00263>
8.52287874528034

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -1.0223  -22.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0234  -22.8773    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3086  -23.2902    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3104  -21.6372    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4050  -22.0463    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4052  -22.8774    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1957  -23.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1953  -21.7893    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6853  -22.4653    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4796  -22.2081    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4805  -21.3732    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6867  -21.1145    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1488  -22.6930    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479  -23.5180    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9323  -23.7737    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4180  -23.1068    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9337  -22.4389    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3084  -24.1152    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0227  -24.5279    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7373  -24.1156    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0225  -25.3529    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2430  -23.1076    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -23.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917  -23.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042  -23.8186    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292  -23.8186    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5388  -24.5337    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3630  -24.5341    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7764  -23.8191    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3594  -23.1022    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5366  -23.1054    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4517  -24.5283    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1663  -24.1160    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8806  -24.5287    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5952  -24.1164    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3096  -24.5291    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 16 22  1  0     0  0
 22 23  3  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 12  8  2  0     0  0
 26 27  2  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  7  9  1  0     0  0
 20 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
 14 15  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.20481541031758

><pIC50 value against TTDC00263>
5.89585444944599

$$$$

  SciTegic04021211102D

 33 36  0  0  0  0            999 V2000
   -3.6348   -7.9583    0.0000 C   0  0
   -3.6359   -8.7857    0.0000 C   0  0
   -2.9211   -9.1985    0.0000 C   0  0
   -2.9229   -7.5455    0.0000 C   0  0
   -2.2075   -7.9547    0.0000 C   0  0
   -2.2068   -8.7815    0.0000 C   0  0
   -1.4915   -9.1925    0.0000 N   0  0
   -0.7764   -8.7777    0.0000 C   0  0
   -0.7812   -7.9477    0.0000 N   0  0
   -1.4971   -7.5405    0.0000 C   0  0
   -1.5015   -6.7155    0.0000 O   0  0
   -0.7892   -6.2992    0.0000 C   0  0
   -0.0366   -6.6304    0.0000 C   0  0
    0.5122   -6.0144    0.0000 N   0  0
    0.0958   -5.3021    0.0000 N   0  0
   -0.7102   -5.4780    0.0000 C   0  0
    1.3331   -6.0963    0.0000 C   0  0
    1.8145   -5.4263    0.0000 C   0  0
    2.6354   -5.5082    0.0000 N   0  0
    1.4749   -4.6744    0.0000 O   0  0
    2.9749   -6.2601    0.0000 C   0  0
    2.4917   -6.9280    0.0000 N   0  0
    2.8307   -7.6793    0.0000 C   0  0
    3.6524   -7.7617    0.0000 C   0  0
    4.1341   -7.0867    0.0000 C   0  0
    3.7926   -6.3380    0.0000 C   0  0
   -4.3493   -7.5460    0.0000 O   0  0
   -4.3507   -9.1976    0.0000 O   0  0
   -4.3495   -6.7210    0.0000 C   0  0
   -4.3514  -10.0226    0.0000 C   0  0
    3.9930   -8.5131    0.0000 N   0  0
    3.5125   -9.1838    0.0000 C   0  0
    4.8140   -8.5939    0.0000 C   0  0
 15 16  2  0
 16 12  1  0
  7  8  2  0
 14 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
 12 13  2  0
  1 27  1  0
  5  6  1  0
  2 28  1  0
  3  6  2  0
 27 29  1  0
  6  7  1  0
 28 30  1  0
  1  2  2  0
 24 31  1  0
 13 14  1  0
 31 32  1  0
 14 15  1  0
 31 33  1  0
M  END

><pIC50 value against TTDS00090>
8.52287874528034

><pIC50 value against TTDC00263>
7.69897000433602

$$$$

          11280715242D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    3.3500   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0792   -3.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3375   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6250   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7625   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2000   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -1.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4917   -5.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7250   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 16  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  6  2  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13  6  1  0     0  0
 14 13  2  0     0  0
 15  3  2  0     0  0
 16 19  1  0     0  0
 17 18  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20 10  1  0     0  0
 21 22  1  0     0  0
 22 27  2  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 32  1  0     0  0
 30 21  1  0     0  0
 31 24  1  0     0  0
 32 31  1  0     0  0
 33 23  1  0     0  0
 34 29  1  0     0  0
 35 30  1  0     0  0
 36 30  1  0     0  0
  9 12  1  0     0  0
  8 14  1  0     0  0
  4 17  1  0     0  0
 22 28  1  0     0  0
M  END

><pIC50 value against TTDS00090>
6.34678748622466

><pIC50 value against TTDC00263>
5.26280735729526

$$$$

          08180812482D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -0.6264   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6276   -1.1523    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0872   -1.5652    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8037   -1.1519    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8008   -0.3213    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0854    0.0878    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5188   -1.5632    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2326   -1.1496    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9444   -1.5614    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9367    0.0886    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2263   -0.3267    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6569   -0.3226    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6539   -1.1456    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3611   -1.5574    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0759   -1.1508    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0789   -0.3278    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3671    0.0886    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3690    0.9136    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7953    0.0814    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7992    0.9064    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5079   -0.3344    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3570   -2.3824    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6416   -2.7890    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6371   -3.6132    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0699   -2.7939    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0689   -3.6168    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3506   -4.0309    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5224   -4.8422    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3471   -4.9294    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6848   -4.1721    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3410    0.0874    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0525   -0.3219    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7668    0.0911    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4762   -0.3147    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4817   -1.1359    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7717   -1.5496    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0561   -1.1422    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1984   -1.5446    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
  8  9  2  0     0  0
 16 19  1  0     0  0
  9 13  1  0     0  0
 19 20  2  0     0  0
  4  5  1  0     0  0
 19 21  1  0     0  0
 12 10  1  0     0  0
 14 22  1  0     0  0
  2  3  1  0     0  0
 22 23  2  0     0  0
 10 11  2  0     0  0
 23 24  1  0     0  0
 24 27  2  0     0  0
 11  8  1  0     0  0
 26 25  2  0     0  0
 25 22  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
  4  7  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
  3  4  2  0     0  0
  1 31  1  0     0  0
  7  8  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 12 17  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00090>
9

><pIC50 value against TTDC00263>
7.85387196432176

$$$$

  SciTegic04021211102D

 32 35  0  0  0  0            999 V2000
    7.9777   -8.3833    0.0000 C   0  0
    7.9766   -9.2107    0.0000 C   0  0
    8.6914   -9.6235    0.0000 C   0  0
    8.6896   -7.9705    0.0000 C   0  0
    9.4050   -8.3797    0.0000 C   0  0
    9.4057   -9.2065    0.0000 C   0  0
   10.1210   -9.6175    0.0000 N   0  0
   10.8361   -9.2027    0.0000 C   0  0
   10.8313   -8.3727    0.0000 N   0  0
   10.1154   -7.9655    0.0000 C   0  0
   10.1110   -7.1405    0.0000 O   0  0
   10.8233   -6.7242    0.0000 C   0  0
   11.5759   -7.0554    0.0000 C   0  0
   12.1247   -6.4394    0.0000 N   0  0
   11.7083   -5.7271    0.0000 N   0  0
   10.9023   -5.9030    0.0000 C   0  0
   12.9456   -6.5213    0.0000 C   0  0
   13.4270   -5.8513    0.0000 C   0  0
   14.2479   -5.9332    0.0000 N   0  0
   13.0874   -5.0994    0.0000 O   0  0
   14.5874   -6.6851    0.0000 C   0  0
   14.1042   -7.3530    0.0000 C   0  0
   14.4432   -8.1043    0.0000 C   0  0
   15.2649   -8.1867    0.0000 C   0  0
   15.7466   -7.5117    0.0000 C   0  0
   15.4051   -6.7630    0.0000 C   0  0
   16.5678   -7.5907    0.0000 O   0  0
   16.9100   -8.3413    0.0000 C   0  0
    7.2632   -7.9710    0.0000 O   0  0
    7.2630   -7.1460    0.0000 C   0  0
    7.2618   -9.6226    0.0000 O   0  0
    6.5476   -9.2095    0.0000 C   0  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
  7  8  2  0
 14 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 18 20  2  0
  9 10  2  0
 19 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
 12 13  2  0
 25 27  1  0
  5  6  1  0
 27 28  1  0
  3  6  2  0
  1 29  1  0
  6  7  1  0
 29 30  1  0
  1  2  2  0
  2 31  1  0
 13 14  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00090>
8.69897000433602

><pIC50 value against TTDC00263>
8

$$$$

          08180812482D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -5.4802  -13.8114    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4814  -14.6387    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7665  -15.0516    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7683  -13.3987    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0531  -13.8077    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0497  -14.6362    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3344  -15.0452    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6181  -14.6303    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6215  -13.8019    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3412  -13.3884    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9026  -15.0409    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3468  -12.5654    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6331  -12.1497    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6373  -11.3254    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3544  -10.9162    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0690  -11.3369    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0613  -12.1598    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3601  -10.0912    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6485   -9.6739    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1960  -13.3991    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.9121  -13.3848    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1574  -13.7179    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6074  -13.1031    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0220  -12.3900    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8284  -12.5640    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2134  -13.1868    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 14 15  2  0     0  0
  5  4  2  0     0  0
 15 16  1  0     0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 10 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
  7  8  1  0     0  0
  1 20  1  0     0  0
 21 22  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
  8 11  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 21  2  0     0  0
  9 21  1  0     0  0
  2  3  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDS00090>
7.46852108295774

><pIC50 value against TTDC00263>
8.67778070526608

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   19.4076  -11.0060    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1236  -10.5929    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1208   -9.7628    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4058   -9.3537    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6931  -10.5934    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6897   -9.7649    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9007   -9.5120    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4164  -10.1843    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9062  -10.8525    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6427   -8.7287    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4032   -8.5335    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1185   -8.1213    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1182   -7.2974    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4033   -6.8849    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6871   -7.3022    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6909   -8.1247    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4015   -6.0602    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1147   -5.6464    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1129   -4.8218    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8298   -6.0571    0.0000 N   0  0  0  0  0  0           0  0  0
   21.5430   -5.6433    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2582   -6.0558    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9709   -5.6427    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9696   -4.8172    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2496   -4.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5398   -4.8221    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2450   -3.5820    0.0000 C   0  0  3  0  0  0           0  0  0
   22.2399   -2.7570    0.0000 F   0  0  0  0  0  0           0  0  0
   23.0696   -3.5772    0.0000 F   0  0  0  0  0  0           0  0  0
   21.4204   -3.5872    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  4 11  1  0     0  0
  6  7  1  0     0  0
 14 17  1  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 27 29  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00090>
8.69897000433602

><pIC50 value against TTDC00263>
8.52287874528034

$$$$
