
  SciTegic          2D

 38 41  0  0  0  0            999 V2000
    1.9233    3.5854    0.0000 C   0  0
    2.6378    3.1729    0.0000 O   0  0
    3.3523    3.5854    0.0000 C   0  0
    3.3523    4.4104    0.0000 C   0  0
    4.0668    4.8229    0.0000 C   0  0
    4.0668    5.6479    0.0000 C   0  0
    4.7812    4.4104    0.0000 C   0  0
    4.7812    3.5854    0.0000 C   0  0
    4.0668    3.1729    0.0000 C   0  0
    4.0668    2.3479    0.0000 N   0  0
    3.3523    1.9354    0.0000 C   0  0
    3.3523    1.1104    0.0000 N   0  0
    2.6378    0.6979    0.0000 C   0  0
    2.6378   -0.1271    0.0000 N   0  0
    1.9233   -0.5396    0.0000 C   0  0
    1.2089   -0.1271    0.0000 C   0  0
    0.4944   -0.5396    0.0000 C   0  0
    0.4944   -1.3646    0.0000 C   0  0
    1.2089   -1.7771    0.0000 C   0  0
    1.2089   -2.6021    0.0000 F   0  0
    1.9233   -1.3646    0.0000 C   0  0
    2.6378   -1.7771    0.0000 C   0  0
    3.3523   -1.3646    0.0000 N   0  0
    2.6378   -2.6021    0.0000 O   0  0
    1.9233    1.1104    0.0000 C   0  0
    1.1387    0.8555    0.0000 C   0  0
    0.6538    1.5229    0.0000 C   0  0
    1.1387    2.1904    0.0000 N   0  0
    1.9233    1.9354    0.0000 C   0  0
    2.6378    2.3479    0.0000 N   0  0
    5.4957    4.8229    0.0000 N   0  0
    5.4957    5.6479    0.0000 C   0  0
    6.2102    4.4104    0.0000 C   0  0
    6.2102    3.5854    0.0000 O   0  0
    6.9246    4.8229    0.0000 C   0  0
    7.6391    4.4104    0.0000 N   0  0
    8.3536    4.8229    0.0000 C   0  0
    7.6391    3.5854    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 13 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 25 29  1  0
 29 30  2  0
 11 30  1  0
  7 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
M  END

><pIC50 value against TTDS00269>
7.20065945054642

><pIC50 value against TTDC00102>
5

$$$$

  CDK    9/16/09,10:1

 36 39  0  0  0  0  0  0  0  0999 V2000
   -2.7790  -22.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7803  -23.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0673  -23.6666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693  -22.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512  -22.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507  -23.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596  -23.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0712  -22.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604  -22.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4953  -23.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733  -21.1883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4965  -24.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607  -20.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109  -24.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2124  -25.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980  -26.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806  -25.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825  -24.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457  -21.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663  -20.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629  -19.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585  -19.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676  -19.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249  -24.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240  -23.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855  -19.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925  -18.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7965  -19.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653  -18.7097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652  -26.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517  -25.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363  -26.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772  -25.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925  -26.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0756  -24.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981  -26.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 13  1  0  0  0  0 
  4 11  1  0  0  0  0 
 14 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 17 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  5  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
  6  7  1  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
7.88605664769316

><pIC50 value against TTDC00102>
6.30016227413275

$$$$

  CDK    9/16/09,10:1

 39 43  0  0  0  0  0  0  0  0999 V2000
   13.1933  -21.2520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1920  -22.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9050  -22.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9030  -20.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6211  -21.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6217  -22.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4127  -22.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9010  -21.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4118  -20.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770  -22.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8991  -20.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4758  -23.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6116  -19.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7615  -23.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7599  -24.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1898  -23.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3265  -20.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0385  -19.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0351  -18.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3138  -18.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6047  -18.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0475  -23.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0484  -22.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8868  -18.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8798  -17.5468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1759  -18.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3071  -17.5357    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1917  -24.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4786  -24.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6538  -25.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4753  -25.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8077  -25.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6294  -25.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0446  -25.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0391  -24.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8696  -25.8069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2848  -26.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2793  -25.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1043  -25.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  1  0  0  0  0 
  6  7  1  0  0  0  0 
 36 37  1  0  0  0  0 
 13 17  2  0  0  0  0 
 36 38  1  0  0  0  0 
  7  8  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8.52287874528034

><pIC50 value against TTDC00102>
5.50003813440381

$$$$

  SciTegic          2D

 44 49  0  0  0  0            999 V2000
    1.9233    3.5854    0.0000 C   0  0
    2.6378    3.1729    0.0000 O   0  0
    3.3523    3.5854    0.0000 C   0  0
    3.3523    4.4104    0.0000 C   0  0
    4.0668    4.8229    0.0000 C   0  0
    4.2383    5.6299    0.0000 C   0  0
    5.0588    5.7162    0.0000 C   0  0
    5.3943    4.9625    0.0000 N   0  0
    6.2013    4.7909    0.0000 C   0  0
    6.4562    4.0063    0.0000 O   0  0
    6.7533    5.4040    0.0000 C   0  0
    7.5603    5.2325    0.0000 N   0  0
    8.1123    5.8456    0.0000 C   0  0
    8.9193    5.6741    0.0000 C   0  0
    9.1742    4.8895    0.0000 N   0  0
    8.6222    4.2764    0.0000 C   0  0
    7.8152    4.4479    0.0000 C   0  0
    9.9812    4.7179    0.0000 C   0  0
   10.2362    3.9333    0.0000 C   0  0
   10.5332    5.3310    0.0000 C   0  0
    4.7812    4.4104    0.0000 C   0  0
    4.7812    3.5854    0.0000 C   0  0
    4.0668    3.1729    0.0000 C   0  0
    4.0668    2.3479    0.0000 N   0  0
    3.3523    1.9354    0.0000 C   0  0
    3.3523    1.1104    0.0000 N   0  0
    2.6378    0.6979    0.0000 C   0  0
    2.6378   -0.1271    0.0000 N   0  0
    1.9233   -0.5396    0.0000 C   0  0
    1.2089   -0.1271    0.0000 C   0  0
    0.4944   -0.5396    0.0000 C   0  0
    0.4944   -1.3646    0.0000 C   0  0
    1.2089   -1.7771    0.0000 C   0  0
    1.2089   -2.6021    0.0000 F   0  0
    1.9233   -1.3646    0.0000 C   0  0
    2.6378   -1.7771    0.0000 C   0  0
    3.3523   -1.3646    0.0000 N   0  0
    2.6378   -2.6021    0.0000 O   0  0
    1.9233    1.1104    0.0000 C   0  0
    1.1387    0.8555    0.0000 C   0  0
    0.6538    1.5229    0.0000 C   0  0
    1.1387    2.1904    0.0000 N   0  0
    1.9233    1.9354    0.0000 C   0  0
    2.6378    2.3479    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 12 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
  8 21  1  0
  5 21  2  0
 21 22  1  0
 22 23  2  0
  3 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 29 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 27 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 39 43  1  0
 43 44  2  0
 25 44  1  0
M  END

><pIC50 value against TTDS00269>
7.49485002168009

><pIC50 value against TTDC00102>
5.79997073344623

$$$$

  SciTegic01161211243D

 38 42  0  0  0  0            999 V2000
    0.0062  -14.2887    0.0000 C   0  0
   -2.4696  -15.3164    0.0000 C   0  0
   -2.4784  -16.1437    0.0000 C   0  0
   -1.7674  -16.5632    0.0000 N   0  0
   -1.7539  -14.9102    0.0000 C   0  0
   -1.0423  -15.3259    0.0000 C   0  0
   -1.0452  -16.1570    0.0000 C   0  0
   -0.2557  -16.4165    0.0000 N   0  0
    0.2352  -15.7458    0.0000 C   0  0
   -0.2511  -15.0719    0.0000 C   0  0
   -3.1782  -14.8976    0.0000 C   0  0
   -3.1694  -14.0716    0.0000 C   0  0
   -3.8793  -13.6527    0.0000 C   0  0
   -4.5984  -14.0588    0.0000 C   0  0
   -4.6032  -14.8881    0.0000 C   0  0
   -3.8927  -15.3032    0.0000 C   0  0
    0.8140  -14.1248    0.0000 C   0  0
    1.0715  -13.3424    0.0000 C   0  0
    0.5216  -12.7270    0.0000 C   0  0
   -0.2889  -12.8992    0.0000 C   0  0
   -0.5426  -13.6813    0.0000 C   0  0
    1.8791  -13.1739    0.0000 N   0  0
    2.4288  -13.7891    0.0000 C   0  0
    3.2364  -13.6207    0.0000 N   0  0
    2.1709  -14.5728    0.0000 O   0  0
    3.7861  -14.2359    0.0000 C   0  0
    3.5273  -15.0177    0.0000 C   0  0
    4.0763  -15.6326    0.0000 C   0  0
    4.8848  -15.4643    0.0000 C   0  0
    5.1416  -14.6758    0.0000 C   0  0
    4.5909  -14.0643    0.0000 C   0  0
    4.8456  -13.2796    0.0000 F   0  0
    5.4353  -16.0788    0.0000 C   0  0
    6.0167  -16.6583    0.0000 F   0  0
    4.8366  -16.6464    0.0000 F   0  0
    6.0371  -15.5144    0.0000 F   0  0
   -5.3097  -13.6408    0.0000 C   0  0
   -5.3034  -12.8159    0.0000 N   0  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
 10  6  1  0
 20 21  2  0
 21  1  1  0
  5  2  1  0
 18 22  1  0
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M  END

><pIC50 value against TTDS00269>
7.30102999566398

><pIC50 value against TTDC00102>
7.10237290870956

$$$$

  CDK    9/16/09,10:1

 38 42  0  0  0  0  0  0  0  0999 V2000
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 36 37  1  0  0  0  0 
 13 17  2  0  0  0  0 
 36 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
9

><pIC50 value against TTDC00102>
5.79997073344623

$$$$

  Mrv0541 04051115152D          

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M  END

><pIC50 value against TTDS00269>
8.69897000433602

><pIC50 value against TTDC00102>
7.88605664769316

$$$$

  CDK    9/16/09,10:1

 38 42  0  0  0  0  0  0  0  0999 V2000
    4.9484   -4.2644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -5.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

><pIC50 value against TTDS00269>
8.39794000867204

><pIC50 value against TTDC00102>
5.50003813440381

$$$$

  CDK    9/16/09,10:1

 39 43  0  0  0  0  0  0  0  0999 V2000
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   11.2891   -2.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4250    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5748   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733   -3.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2876   -4.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0050   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   -3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1399    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8520    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8486    1.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1271    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4181    1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8607   -2.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8617   -1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7001    2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6932    3.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9892    1.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1204    3.0473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2875   -5.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 19  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 20  1  0  0  0  0 
  3  4  1  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
 12 15  2  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 14 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 21  1  0  0  0  0 
 13 10  1  0  0  0  0 
 22 28  2  0  0  0  0 
 14 15  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
 29 30  2  0  0  0  0 
  4  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 22  1  0  0  0  0 
  7  8  1  0  0  0  0 
 23 33  1  0  0  0  0 
  1  6  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  1  0  0  0  0 
 17 18  2  0  0  0  0 
 35 37  2  0  0  0  0 
 18 14  1  0  0  0  0 
 31 38  1  0  0  0  0 
 26  1  1  0  0  0  0 
  7  9  1  0  0  0  0 
 25 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
7.69897000433602

><pIC50 value against TTDC00102>
5.40993876919626

$$$$

  CDK    9/16/09,10:1

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.4254   -1.3153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4242   -2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1371   -2.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1351   -0.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8532   -1.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8538   -2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6448   -2.3992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332   -1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6439   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7092   -2.5542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1312   -0.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080   -3.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8438    0.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9938   -3.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9923   -4.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4219   -3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5586   -0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2707    0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2673    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5458    1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8368    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2798   -3.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2807   -2.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1189    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1120    2.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4081    1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5391    2.4009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4262   -4.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7108   -5.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7160   -5.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4348   -6.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1501   -5.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1466   -5.0163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8578   -4.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5754   -5.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8516   -3.7735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 13 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 29  2  0  0  0  0 
 28 33  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 34 35  1  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  2  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
7.60205999132796

><pIC50 value against TTDC00102>
5.10001543745061

$$$$

  CDK    9/16/09,10:1

 36 39  0  0  0  0  0  0  0  0999 V2000
   -3.4482  -12.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4494  -13.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365  -13.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385  -11.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203  -12.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198  -13.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287  -13.4404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403  -12.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296  -12.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645  -13.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424  -11.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657  -14.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298  -10.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8800  -14.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815  -15.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1672  -16.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498  -15.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517  -14.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149  -11.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028  -10.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -9.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3277   -9.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -9.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941  -14.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5931  -13.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547   -9.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -8.6511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -9.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344   -8.6400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344  -16.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208  -15.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3055  -16.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919  -15.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234  -16.0603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370  -15.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252  -16.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 13  1  0  0  0  0 
  4 11  1  0  0  0  0 
 14 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 17 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  5  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
  6  7  1  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8.09691001300806

><pIC50 value against TTDC00102>
6.19997064075587

$$$$

  CDK    9/16/09,10:1

 36 39  0  0  0  0  0  0  0  0999 V2000
   -2.8844   -0.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -1.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566   -0.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4560   -1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649   -1.5606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765   -0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007   -1.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    0.7612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6019   -2.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4660    1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3161   -2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177   -3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8860   -3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8880   -2.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425    2.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    2.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0302   -2.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909    2.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1978    3.2286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9018    1.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    3.2397    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -4.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -3.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7417   -4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282   -3.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -4.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -2.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 13  1  0  0  0  0 
  4 11  1  0  0  0  0 
 14 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 17 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  5  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
  6  7  1  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 31 36  2  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
9

><pIC50 value against TTDC00102>
5.50003813440381

$$$$

  CDK    9/16/09,10:1

 40 45  0  0  0  0  0  0  0  0999 V2000
    4.3845  -11.1415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3832  -11.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962  -12.3820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0942  -10.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128  -11.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039  -12.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923  -11.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030  -10.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682  -12.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902   -9.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670  -13.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028   -9.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9527  -13.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512  -14.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810  -13.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5178   -9.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298   -9.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263   -8.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5050   -8.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -8.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387  -13.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396  -12.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -8.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0710   -7.4363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -8.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4982   -7.4252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830  -14.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698  -14.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450  -15.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665  -15.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988  -14.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8206  -14.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358  -15.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2302  -14.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0608  -15.6964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5497  -16.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333  -16.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3300  -15.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5444  -15.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  2  0  0  0  0 
 40 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
7.49485002168009

><pIC50 value against TTDC00102>
6.19997064075587

$$$$

  CDK    9/16/09,10:1

 37 40  0  0  0  0  0  0  0  0999 V2000
    4.4578  -12.1545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4566  -12.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1695  -13.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675  -11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8857  -12.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862  -12.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6773  -13.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657  -12.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6764  -11.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7415  -13.3935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636  -10.9168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403  -14.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762  -10.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261  -14.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246  -15.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7389  -15.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4563  -15.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4543  -14.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5911  -10.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3032  -10.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -9.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783   -9.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693   -9.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120  -14.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130  -13.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513   -9.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444   -8.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4404   -9.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -8.4382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716  -15.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852  -15.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6005  -15.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3141  -15.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0294  -15.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429  -15.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0311  -16.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388  -16.6941    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 13  1  0  0  0  0 
  4 11  1  0  0  0  0 
 14 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 17 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  5  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
  6  7  1  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 36  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
7.88605664769316

><pIC50 value against TTDC00102>
5.90031935889075

$$$$

  SciTegic          2D

 37 40  0  0  0  0            999 V2000
    1.9233    3.5854    0.0000 C   0  0
    2.6378    3.1729    0.0000 O   0  0
    3.3523    3.5854    0.0000 C   0  0
    3.3523    4.4104    0.0000 C   0  0
    4.0668    4.8229    0.0000 C   0  0
    4.0668    5.6479    0.0000 C   0  0
    4.7812    4.4104    0.0000 C   0  0
    5.4957    4.8229    0.0000 N   0  0
    5.4957    5.6479    0.0000 C   0  0
    4.7812    6.0604    0.0000 O   0  0
    6.2102    6.0604    0.0000 C   0  0
    6.2102    6.8854    0.0000 N   0  0
    6.9246    7.2979    0.0000 C   0  0
    5.4957    7.2979    0.0000 C   0  0
    4.7812    3.5854    0.0000 C   0  0
    4.0668    3.1729    0.0000 C   0  0
    4.0668    2.3479    0.0000 N   0  0
    3.3523    1.9354    0.0000 C   0  0
    3.3523    1.1104    0.0000 N   0  0
    2.6378    0.6979    0.0000 C   0  0
    2.6378   -0.1271    0.0000 N   0  0
    1.9233   -0.5396    0.0000 C   0  0
    1.2089   -0.1271    0.0000 C   0  0
    0.4944   -0.5396    0.0000 C   0  0
    0.4944   -1.3646    0.0000 C   0  0
    1.2089   -1.7771    0.0000 C   0  0
    1.2089   -2.6021    0.0000 F   0  0
    1.9233   -1.3646    0.0000 C   0  0
    2.6378   -1.7771    0.0000 C   0  0
    3.3523   -1.3646    0.0000 N   0  0
    2.6378   -2.6021    0.0000 O   0  0
    1.9233    1.1104    0.0000 C   0  0
    1.1387    0.8555    0.0000 C   0  0
    0.6538    1.5229    0.0000 C   0  0
    1.1387    2.1904    0.0000 N   0  0
    1.9233    1.9354    0.0000 C   0  0
    2.6378    2.3479    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
 15 16  2  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 20 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 32 36  1  0
 36 37  2  0
 18 37  1  0
M  END

><pIC50 value against TTDS00269>
9.30102999566398

><pIC50 value against TTDC00102>
5.70005709997723

$$$$

  SciTegic          2D

 40 44  0  0  0  0            999 V2000
    4.7812    9.3604    0.0000 C   0  0
    4.7812    8.5354    0.0000 C   0  0
    5.4957    8.1229    0.0000 C   0  0
    5.4957    7.2979    0.0000 N   0  0
    6.2102    6.8854    0.0000 C   0  0
    6.2102    6.0604    0.0000 C   0  0
    5.4957    5.6479    0.0000 C   0  0
    4.7812    6.0604    0.0000 C   0  0
    4.7812    6.8854    0.0000 C   0  0
    5.4957    4.8229    0.0000 O   0  0
    4.7812    4.4104    0.0000 C   0  0
    4.7812    3.5854    0.0000 C   0  0
    4.0668    3.1729    0.0000 C   0  0
    4.0668    2.3479    0.0000 N   0  0
    3.3523    1.9354    0.0000 C   0  0
    3.3523    1.1104    0.0000 N   0  0
    2.6378    0.6979    0.0000 C   0  0
    2.6378   -0.1271    0.0000 N   0  0
    1.9233   -0.5396    0.0000 C   0  0
    1.2089   -0.1271    0.0000 C   0  0
    0.4944   -0.5396    0.0000 C   0  0
    0.4944   -1.3646    0.0000 C   0  0
    1.2089   -1.7771    0.0000 C   0  0
    1.2089   -2.6021    0.0000 F   0  0
    1.9233   -1.3646    0.0000 C   0  0
    2.6378   -1.7771    0.0000 C   0  0
    3.3523   -1.3646    0.0000 N   0  0
    2.6378   -2.6021    0.0000 O   0  0
    1.9233    1.1104    0.0000 C   0  0
    1.1387    0.8555    0.0000 C   0  0
    0.6538    1.5229    0.0000 C   0  0
    1.1387    2.1904    0.0000 N   0  0
    1.9233    1.9354    0.0000 C   0  0
    2.6378    2.3479    0.0000 N   0  0
    3.3523    3.5854    0.0000 C   0  0
    2.6378    3.1729    0.0000 O   0  0
    1.9233    3.5854    0.0000 C   0  0
    3.3523    4.4104    0.0000 C   0  0
    4.0668    4.8229    0.0000 C   0  0
    4.0668    5.6479    0.0000 Cl  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 17 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 29 33  1  0
 33 34  2  0
 15 34  1  0
 13 35  2  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  2  0
 11 39  1  0
 39 40  1  0
M  END

><pIC50 value against TTDS00269>
7.60205999132796

><pIC50 value against TTDC00102>
5.4000078224159

$$$$

  CDK    9/16/09,10:1

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8367  -10.1621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8354  -10.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482  -11.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462   -9.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640  -10.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646  -10.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554  -11.2459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5436  -10.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0545   -9.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207  -11.4009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -8.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195  -12.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2546   -8.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054  -12.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038  -13.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8332  -12.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693   -8.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6811   -8.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6777   -7.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566   -7.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2476   -7.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916  -12.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925  -11.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5300   -7.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230   -6.4581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193   -7.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   -6.4470    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352  -13.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222  -13.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974  -14.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187  -14.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4509  -14.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724  -14.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6875  -14.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819  -13.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 33 35  2  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8.22184874961636

><pIC50 value against TTDC00102>
6.89962945488244

$$$$

  CDK    9/16/09,10:1

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.3836  -21.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823  -22.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953  -23.1936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0933  -21.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8115  -21.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8120  -22.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030  -23.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914  -22.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021  -21.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673  -23.1922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895  -20.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661  -24.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8019  -20.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518  -24.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503  -25.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3801  -24.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169  -20.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289  -20.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2255  -19.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5041  -19.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7951  -19.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378  -24.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2387  -23.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771  -19.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701  -18.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662  -19.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974  -18.2369    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3821  -25.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690  -25.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441  -26.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656  -26.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980  -25.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8197  -25.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349  -26.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2294  -25.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0599  -26.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751  -27.2210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001  -27.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655  -27.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  1  0  0  0  0 
  6  7  1  0  0  0  0 
 36 37  1  0  0  0  0 
 13 17  2  0  0  0  0 
 37 38  1  0  0  0  0 
  7  8  1  0  0  0  0 
 37 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8.09691001300806

><pIC50 value against TTDC00102>
6.1001794975729

$$$$

  CDK    9/16/09,10:1

 45 50  0  0  0  0  0  0  0  0999 V2000
   -3.4939   -0.3482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -1.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842    0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0662   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -1.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102   -1.5874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882    0.8894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114   -2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    1.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9257   -2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -3.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4974   -2.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607    0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6521    2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    2.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397   -2.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6388   -1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074    3.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5114    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3802    3.3681    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955   -3.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334   -4.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119   -4.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8796   -4.1968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -4.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -3.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176   -4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024   -5.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8143   -6.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228   -7.0418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -6.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -5.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354   -7.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4229   -8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -7.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  1  0  0  0  0 
  6  7  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 13 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 37 42  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
  9  5  1  0  0  0  0 
 40 43  1  0  0  0  0 
 19 20  1  0  0  0  0 
 43 44  1  0  0  0  0 
  4  1  1  0  0  0  0 
 43 45  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8.39794000867204

><pIC50 value against TTDC00102>
5.79997073344623

$$$$

  CDK    9/16/09,10:1

 40 44  0  0  0  0  0  0  0  0999 V2000
    3.6696   -0.4445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6683   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -1.6850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   -0.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0973   -0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890   -1.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3774   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881   -0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -1.6836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753    0.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521   -2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2378   -2.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -3.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6661   -2.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5148    1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5114    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -2.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247   -1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561    3.2607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    2.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7833    3.2718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548   -4.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516   -5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -4.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -4.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5209   -5.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5806   -4.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5861   -5.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
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 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  1  0  0  0  0 
  6  7  1  0  0  0  0 
 36 37  1  0  0  0  0 
 13 17  2  0  0  0  0 
 36 38  1  0  0  0  0 
  7  8  1  0  0  0  0 
 38 39  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8.69897000433602

><pIC50 value against TTDC00102>
6

$$$$

  CDK    9/16/09,10:1

 42 47  0  0  0  0  0  0  0  0999 V2000
    4.8734  -13.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720  -14.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848  -14.7469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828  -13.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3008  -13.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3013  -14.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920  -14.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5803  -13.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912  -13.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573  -14.7454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5790  -12.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561  -15.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2912  -11.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4420  -15.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405  -16.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698  -15.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0059  -12.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7177  -11.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143  -11.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9932  -10.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844  -11.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282  -15.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7291  -14.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5667  -10.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596   -9.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560  -11.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865   -9.7917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740  -16.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589  -17.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640  -18.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826  -18.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978  -18.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943  -17.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3054  -16.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0227  -17.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2991  -15.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7338  -16.7783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487  -17.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1577  -16.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1557  -15.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4385  -15.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233  -15.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 29  2  0  0  0  0 
 28 33  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 34 35  1  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  2  0  0  0  0 
  6  7  1  0  0  0  0 
 35 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 13 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 37 42  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
9

><pIC50 value against TTDC00102>
5.59998036493484

$$$$

  CDK    9/16/09,10:1

 37 40  0  0  0  0  0  0  0  0999 V2000
   11.9330    0.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9317   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6447   -1.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6427    0.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3608    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3613   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1524   -0.9786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6408   -0.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1515    0.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2167   -1.1336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6388    1.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2155   -1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3513    1.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5012   -2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4997   -3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2141   -3.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9315   -3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9295   -2.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0663    1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7783    1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7749    2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0535    2.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3444    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7872   -1.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7881   -1.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6265    2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6195    3.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9155    2.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.8218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6468   -3.6043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3603   -3.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0756   -3.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7892   -3.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5045   -3.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7875   -2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3586   -2.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6484   -4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 13  1  0  0  0  0 
  4 11  1  0  0  0  0 
 14 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 17 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  5  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
  6  7  1  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 31 36  2  0  0  0  0 
  7  8  1  0  0  0  0 
 30 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
7.30102999566398

><pIC50 value against TTDC00102>
5

$$$$

  CDK    9/16/09,10:1

 40 44  0  0  0  0  0  0  0  0999 V2000
   14.0686  -13.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0674  -14.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7803  -14.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7783  -12.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4965  -13.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4970  -14.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2881  -14.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7765  -13.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2872  -13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3523  -14.5393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7745  -12.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511  -15.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4870  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6369  -15.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6354  -16.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0651  -15.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2019  -12.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9140  -11.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106  -10.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1891  -10.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4801  -10.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9228  -15.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9238  -14.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7621  -10.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7552   -9.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0512  -10.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1824   -9.5839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0694  -16.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3540  -17.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3592  -17.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0780  -18.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7933  -17.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7899  -17.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5011  -16.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2187  -16.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4948  -15.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9299  -16.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6475  -16.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3588  -16.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6538  -17.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 29  2  0  0  0  0 
 28 33  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 34 35  1  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  2  0  0  0  0 
  6  7  1  0  0  0  0 
 35 37  1  0  0  0  0 
 13 17  2  0  0  0  0 
 37 38  1  0  0  0  0 
  7  8  1  0  0  0  0 
 38 39  1  0  0  0  0 
 17 18  1  0  0  0  0 
 38 40  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8

><pIC50 value against TTDC00102>
5.10001543745061

$$$$

  CDK    9/16/09,9:55

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.5096   -4.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -5.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -5.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1599   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500   -4.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842   -4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4402   -5.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   -4.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -4.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9278   -5.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6628   -5.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987   -4.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343   -3.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799   -6.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585   -6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -7.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -8.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -8.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641   -7.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -9.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -8.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -9.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -9.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200  -10.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -8.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 10  9  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9  7  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
  4  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 10 15  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
5.19382002601611

><pIC50 value against TTDC00102>
6.01772876696043

$$$$

  CDK    9/16/09,10:1

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.9712  -20.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726  -21.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596  -21.9549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616  -20.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436  -20.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430  -21.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520  -21.7985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636  -21.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529  -20.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875  -21.9535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656  -19.4768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887  -22.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530  -19.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030  -23.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045  -24.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748  -23.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381  -19.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262  -19.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296  -18.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8509  -17.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600  -18.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169  -22.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1160  -21.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778  -17.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848  -17.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9887  -18.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577  -16.9985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728  -24.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859  -24.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107  -25.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6892  -25.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570  -24.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352  -24.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200  -25.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256  -23.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951  -25.2692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201  -25.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  1  0  0  0  0 
  6  7  1  0  0  0  0 
 36 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8.69897000433602

><pIC50 value against TTDC00102>
5.70005709997723

$$$$

          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 TTDS00269>
7.45555986268231

><pIC50 value against TTDC00102>
5.75795576063045

$$$$

  SciTegic06011109532D

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

><pIC50 value against TTDS00269>
7.28718199979215

><pIC50 value against TTDC00102>
5.79805693659835

$$$$

  CDK    9/16/09,10:1

 42 47  0  0  0  0  0  0  0  0999 V2000
   12.6929  -22.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6917  -22.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4045  -23.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4026  -21.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1207  -22.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1212  -22.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9123  -23.1367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4006  -22.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9114  -21.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9767  -23.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3987  -20.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9755  -24.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1112  -20.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2613  -24.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2598  -25.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6894  -24.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8260  -20.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5381  -20.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5347  -19.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8133  -19.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1043  -19.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5473  -24.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5482  -23.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3864  -19.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3795  -18.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6755  -19.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8066  -18.3367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6914  -25.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9783  -25.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1535  -26.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9749  -26.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073  -25.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1289  -25.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5442  -26.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5386  -25.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3692  -26.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7844  -27.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725  -28.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7842  -28.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6095  -28.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0213  -28.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6080  -27.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  1  0  0  0  0 
  6  7  1  0  0  0  0 
 36 37  1  0  0  0  0 
 37 38  1  0  0  0  0 
 13 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
 37 42  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8.22184874961636

><pIC50 value against TTDC00102>
6.60032627851896

$$$$

  CDK    9/16/09,10:1

 40 45  0  0  0  0  0  0  0  0999 V2000
   11.7724   -0.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7712   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841   -1.7995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4821   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2003   -0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2008   -1.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9919   -1.6431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4803   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9910   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0561   -1.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783    0.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0549   -2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1908    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3407   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3392   -3.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689   -3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9057    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6178    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6144    1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8929    2.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1839    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6266   -2.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276   -1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4659    2.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4590    3.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7550    1.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8862    3.1572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7709   -3.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0578   -4.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2330   -5.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0544   -5.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3869   -4.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2085   -4.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6239   -5.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6182   -3.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4488   -5.1140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9376   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7212   -5.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7180   -4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9325   -4.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
9

><pIC50 value against TTDC00102>
5.89997426989214

$$$$

  CDK    9/16/09,10:1

 39 43  0  0  0  0  0  0  0  0999 V2000
   -3.4342   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4354   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -1.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7245   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0064   -0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148   -1.7026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -1.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2157   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -1.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284    0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516   -2.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658   -3.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8673   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -3.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3011    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5924    1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228    1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5788   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    2.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    3.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    3.0974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357   -3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1488   -4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -5.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522   -5.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -4.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -4.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -5.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -3.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7579   -5.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3427   -5.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483   -4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   -4.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  1  0  0  0  0 
  6  7  1  0  0  0  0 
 36 37  1  0  0  0  0 
 13 17  2  0  0  0  0 
 36 38  1  0  0  0  0 
  7  8  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
7.30102999566398

><pIC50 value against TTDC00102>
6.1001794975729

$$$$

  CDK    9/16/09,10:1

 39 43  0  0  0  0  0  0  0  0999 V2000
   -3.0905  -13.4738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917  -14.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789  -14.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808  -13.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627  -13.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622  -14.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711  -14.5578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828  -13.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720  -13.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068  -14.7127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847  -12.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8080  -15.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6722  -11.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221  -15.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5237  -16.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940  -15.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574  -12.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453  -11.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487  -10.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701  -10.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791  -11.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7999  -18.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0812  -18.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3659  -18.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2356  -15.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
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 11 13  1  0  0  0  0 
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  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 29  2  0  0  0  0 
 28 33  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 34 35  1  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  2  0  0  0  0 
  6  7  1  0  0  0  0 
 35 37  1  0  0  0  0 
 13 17  2  0  0  0  0 
 37 38  1  0  0  0  0 
  7  8  1  0  0  0  0 
 37 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
9

><pIC50 value against TTDC00102>
5.19997064075587

$$$$

  CDK    9/16/09,10:1

 35 38  0  0  0  0  0  0  0  0999 V2000
   13.3537  -12.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3524  -13.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0653  -13.6974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0633  -12.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7815  -12.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7821  -13.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5731  -13.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0615  -12.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5723  -12.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6374  -13.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0595  -11.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6362  -14.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7720  -10.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9220  -14.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204  -15.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347  -16.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3521  -15.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3501  -14.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4869  -11.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1990  -10.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1956   -9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4741   -9.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7651   -9.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2079  -14.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2089  -13.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0472   -9.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0402   -8.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363   -9.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4674   -8.7407    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0674  -16.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7811  -15.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4964  -16.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2099  -15.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9252  -16.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2081  -14.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 13  1  0  0  0  0 
  4 11  1  0  0  0  0 
 14 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 17 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  5  4  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
  6  7  1  0  0  0  0 
 33 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
7.88605664769316

><pIC50 value against TTDC00102>
5.30007559725752

$$$$

  SciTegic          2D

 36 40  0  0  0  0            999 V2000
    1.9233    8.5354    0.0000 C   0  0
    2.6378    8.1229    0.0000 C   0  0
    2.6378    7.2979    0.0000 C   0  0
    3.3523    6.8854    0.0000 N   0  0
    4.0668    7.2979    0.0000 C   0  0
    4.7812    6.8854    0.0000 C   0  0
    4.7812    6.0604    0.0000 C   0  0
    4.0668    5.6479    0.0000 C   0  0
    3.3523    6.0604    0.0000 C   0  0
    4.0668    4.8229    0.0000 C   0  0
    4.7812    4.4104    0.0000 C   0  0
    4.7812    3.5854    0.0000 C   0  0
    4.0668    3.1729    0.0000 C   0  0
    4.0668    2.3479    0.0000 N   0  0
    3.3523    1.9354    0.0000 C   0  0
    3.3523    1.1104    0.0000 N   0  0
    2.6378    0.6979    0.0000 C   0  0
    2.6378   -0.1271    0.0000 N   0  0
    1.9233   -0.5396    0.0000 C   0  0
    1.2089   -0.1271    0.0000 C   0  0
    0.4944   -0.5396    0.0000 C   0  0
    0.4944   -1.3646    0.0000 C   0  0
    1.2089   -1.7771    0.0000 C   0  0
    1.9233   -1.3646    0.0000 C   0  0
    2.6378   -1.7771    0.0000 C   0  0
    3.3523   -1.3646    0.0000 N   0  0
    2.6378   -2.6021    0.0000 O   0  0
    1.9233    1.1104    0.0000 C   0  0
    1.1387    0.8555    0.0000 C   0  0
    0.6538    1.5229    0.0000 C   0  0
    1.1387    2.1904    0.0000 N   0  0
    1.9233    1.9354    0.0000 C   0  0
    2.6378    2.3479    0.0000 N   0  0
    3.3523    3.5854    0.0000 C   0  0
    2.6378    3.1729    0.0000 C   0  0
    3.3523    4.4104    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  4  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 17 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 28 32  1  0
 32 33  2  0
 15 33  1  0
 13 34  1  0
 34 35  1  0
 34 36  2  0
 10 36  1  0
M  END

><pIC50 value against TTDS00269>
8.30102999566398

><pIC50 value against TTDC00102>
7.92081875395237

$$$$

  CDK    9/16/09,10:1

 39 43  0  0  0  0  0  0  0  0999 V2000
    5.1039  -22.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027  -23.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156  -24.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8136  -22.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5318  -22.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323  -23.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3234  -23.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8118  -23.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225  -22.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877  -24.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098  -21.5585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865  -24.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223  -21.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723  -25.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707  -26.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850  -26.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024  -26.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004  -25.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372  -21.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493  -21.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9459  -20.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2244  -19.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154  -20.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9582  -24.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592  -24.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975  -19.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7905  -19.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866  -20.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2177  -19.0800    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177  -26.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5313  -26.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459  -26.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573  -26.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598  -25.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446  -24.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5270  -25.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750  -24.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886  -25.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1038  -24.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
 13 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  2 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 13  1  0  0  0  0 
  4 11  1  0  0  0  0 
 14 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 22 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 17 30  1  0  0  0  0 
  1  2  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  7  8  1  0  0  0  0 
 34 37  1  0  0  0  0 
 17 18  2  0  0  0  0 
 37 38  1  0  0  0  0 
 18 12  1  0  0  0  0 
 38 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8.22184874961636

><pIC50 value against TTDC00102>
5.90031935889075

$$$$

  CDK    9/16/09,10:1

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.4476  -23.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462  -24.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592  -25.1871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573  -23.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754  -23.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760  -24.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669  -25.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553  -24.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660  -23.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687  -25.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534  -22.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699  -26.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658  -22.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842  -26.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858  -27.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440  -26.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808  -22.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928  -22.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894  -21.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680  -21.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590  -21.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982  -26.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973  -25.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411  -21.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5613  -20.2304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460  -27.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671  -27.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920  -28.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296  -28.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620  -27.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837  -27.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989  -28.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934  -27.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238  -28.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391  -29.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336  -27.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162  -19.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  1  0  0  0  0 
  6  7  1  0  0  0  0 
 36 37  1  0  0  0  0 
 13 17  2  0  0  0  0 
 36 38  1  0  0  0  0 
  7  8  1  0  0  0  0 
 25 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8.69897000433602

><pIC50 value against TTDC00102>
5.30016227413275

$$$$

  CDK    9/16/09,10:1

 36 40  0  0  0  0  0  0  0  0999 V2000
   13.4894   -9.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4882  -10.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2010  -11.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1990   -9.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9171   -9.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9177  -10.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7086  -11.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1970  -10.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7078   -9.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7732  -11.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1952   -8.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7720  -12.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9076   -8.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0579  -12.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0564  -13.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4859  -12.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6224   -8.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3344   -8.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3310   -7.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6097   -7.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9007   -7.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3439  -12.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449  -11.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1829   -7.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1759   -6.2440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4721   -7.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6029   -6.2329    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4879  -13.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7749  -13.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9501  -14.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7714  -14.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1038  -13.7967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9254  -13.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3406  -14.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3350  -13.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1655  -14.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 13 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8.39794000867204

><pIC50 value against TTDC00102>
6

$$$$

  CDK    9/16/09,10:1

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.6036   -1.1366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152   -2.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132   -0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0314   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319   -1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8229   -2.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113   -1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8220   -0.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873   -2.3755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3094    0.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0218    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1718   -3.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   -3.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368    0.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4488    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4454    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7240    1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0150    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4578   -3.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -2.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900    2.5686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    1.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7173    2.5797    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020   -4.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889   -4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640   -5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856   -5.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180   -4.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0396   -4.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4549   -5.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2798   -5.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6951   -6.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6896   -4.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 34 35  1  0  0  0  0 
 16 12  1  0  0  0  0 
 35 36  1  0  0  0  0 
  6  7  1  0  0  0  0 
 35 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
7.39794000867204

><pIC50 value against TTDC00102>
7

$$$$

  CDK    9/16/09,10:1

 41 46  0  0  0  0  0  0  0  0999 V2000
   12.7654  -10.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7641  -11.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4770  -12.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4750  -10.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1931  -10.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1936  -11.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9845  -11.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4728  -11.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9836  -10.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0492  -12.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4712   -9.6505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0480  -12.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1835   -9.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3338  -13.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3323  -14.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619  -13.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8984   -9.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6103   -9.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6069   -8.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8856   -7.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1767   -8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199  -12.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6208  -12.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4589   -8.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4518   -7.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7480   -8.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8789   -7.1723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7639  -14.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0509  -14.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2260  -15.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0474  -15.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3798  -14.7361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2013  -14.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6165  -15.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6110  -14.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4414  -15.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8511  -16.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6724  -16.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0858  -15.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6719  -14.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8444  -14.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 36 41  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 40  1  0  0  0  0 
 40 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
7.88605664769316

><pIC50 value against TTDC00102>
6.89962945488244

$$$$

  CDK    9/16/09,10:1

 39 44  0  0  0  0  0  0  0  0999 V2000
   -3.3701  -11.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3715  -12.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6585  -12.7211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605  -11.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9424  -11.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419  -12.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508  -12.5647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624  -11.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1516  -11.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864  -12.7197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6644  -10.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876  -13.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9519   -9.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019  -13.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8035  -14.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737  -13.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369  -10.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -9.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -8.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -8.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588   -9.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159  -13.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5150  -12.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -8.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837   -7.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7558  -15.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340  -15.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188  -16.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244  -14.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4713  -16.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143  -15.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
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 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
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 12 14  2  0  0  0  0 
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 14 15  1  0  0  0  0 
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 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
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 16 12  1  0  0  0  0 
 34 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 37 38  1  0  0  0  0 
 38 39  1  0  0  0  0 
 39 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
9

><pIC50 value against TTDC00102>
5.70005709997723

$$$$
