
  CDK    9/16/09,10:4

 38 42  0  0  0  0  0  0  0  0999 V2000
   -3.2098  -20.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109  -21.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961  -21.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797  -21.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825  -20.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979  -19.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696  -19.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536  -20.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538  -21.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613  -21.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752  -21.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695  -20.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537  -19.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238  -21.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382  -21.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525  -21.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536  -22.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345  -22.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9231  -22.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640  -22.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799  -22.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826  -23.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930  -22.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3676  -24.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700  -24.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863  -25.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018  -24.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959  -24.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901  -26.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776  -26.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065  -26.5081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191  -26.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332  -26.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453  -26.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420  -25.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2206  -24.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5115  -25.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343  -27.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  2 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 10 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 22 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
 13  8  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 22  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 29  1  0  0  0  0 
  5  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 14 15  2  0  0  0  0 
 29 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  2  0  0  0  0 
  7  8  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
  8  9  2  0  0  0  0 
 33 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.82390874094432

><pIC50 value against TTDS00095>
6.11918640771921

$$$$

  CDK    9/16/09,10:4

 39 43  0  0  0  0  0  0  0  0999 V2000
   -3.2473   -4.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2484   -5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -5.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8172   -5.5810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -4.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5354   -4.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -4.3353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -5.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -5.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -5.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320   -4.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162   -4.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7434   -4.3153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -4.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -4.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -4.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5990   -4.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -3.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3043   -3.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972   -2.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223   -3.4608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332   -3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4504   -3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1541   -2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4311   -1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236   -2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4560   -4.2760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618   -4.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586   -3.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6723   -3.1036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877   -3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848   -4.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6705   -4.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669   -5.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 22 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
 13  8  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  5  7  1  0  0  0  0 
 26 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  1  0  0  0  0 
 34 35  2  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
 17 18  1  0  0  0  0 
 14 38  1  0  0  0  0 
  8  9  2  0  0  0  0 
 15 39  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.21467016498923

><pIC50 value against TTDS00095>
5.93554201077308

$$$$

  CDK    9/16/09,10:4

 37 41  0  0  0  0  0  0  0  0999 V2000
   14.5507  -10.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9640  -10.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522  -11.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7890  -10.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007  -10.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0262  -10.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4378   -9.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0245   -8.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1952   -8.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7873   -9.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4370  -10.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2692   -5.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9820   -5.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6981   -5.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6978   -6.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4130   -6.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1269   -6.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1211   -5.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4054   -5.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4157   -7.6616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1315   -8.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1342   -8.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8446   -7.6569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4848   -5.3570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0012   -6.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875   -6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2715   -6.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1762   -6.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7646   -5.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404   -5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5256   -6.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410   -6.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7639   -6.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4698   -9.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7273  -10.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8046   -9.3796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3980   -4.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9 10  2  0  0  0  0 
 16 20  1  0  0  0  0 
 10  5  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  2  0  0  0  0 
 21 22  1  0  0  0  0 
  6 11  1  0  0  0  0 
 21 23  2  0  0  0  0 
 12 24  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  1  0  0  0  0 
 12 13  1  0  0  0  0 
  6  7  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 12  2  0  0  0  0 
 13 14  1  0  0  0  0 
 25 28  1  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 15  2  0  0  0  0 
 29 30  1  0  0  0  0 
  7  8  2  0  0  0  0 
 30 31  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 22 34  2  0  0  0  0 
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35  1  2  0  0  0  0 
  1 36  1  0  0  0  0 
 36 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.31875876262441

><pIC50 value against TTDS00095>
5.94692155651658

$$$$

  CDK    9/16/09,10:4

 38 42  0  0  0  0  0  0  0  0999 V2000
   -2.3764    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -0.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628   -0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463   -0.2435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646    0.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363    1.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797    0.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    1.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7588    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7417    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0337    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1751    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1680    3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931    1.8767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040    2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3212    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0316    2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0249    3.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3019    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5945    3.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.0615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015    2.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5168    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 13  8  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  2  0  0  0  0 
  9 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  5  7  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 12 15  1  0  0  0  0 
 27 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  2  0  0  0  0 
  7  8  1  0  0  0  0 
 34 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  2  0  0  0  0 
 37 38  2  0  0  0  0 
 38 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.10790539730952

><pIC50 value against TTDS00095>
6.68193666503724

$$$$

  SciTegic01161211252D

 32 34  0  0  0  0            999 V2000
   13.5331   -1.7110    0.0000 N   0  0
   14.2495   -1.2977    0.0000 C   0  0
   14.2466   -0.4672    0.0000 N   0  0
   13.5313   -0.0580    0.0000 C   0  0
   12.8182   -1.2982    0.0000 C   0  0
   12.8206   -0.4726    0.0000 C   0  0
   12.1079   -0.0596    0.0000 C   0  0
   11.3924   -0.4711    0.0000 C   0  0
   11.3941   -1.2998    0.0000 C   0  0
   12.1074   -1.7090    0.0000 C   0  0
   10.6806   -1.7140    0.0000 O   0  0
    9.9652   -1.3032    0.0000 C   0  0
   10.6779   -0.0587    0.0000 O   0  0
    9.9635   -0.4713    0.0000 C   0  0
    9.2489   -0.0589    0.0000 C   0  0
    8.5345   -0.4716    0.0000 C   0  0
    7.8200   -0.0592    0.0000 C   0  0
    7.1056   -0.4718    0.0000 C   0  0
    6.3910   -0.0594    0.0000 C   0  0
    5.6766   -0.4721    0.0000 C   0  0
    5.6768   -1.2971    0.0000 O   0  0
    4.9621   -0.0597    0.0000 N   0  0
    4.2477   -0.4723    0.0000 O   0  0
   13.5277    0.7670    0.0000 N   0  0
   14.2404    1.1825    0.0000 C   0  0
   14.9561    0.7716    0.0000 C   0  0
   15.6683    1.1865    0.0000 C   0  0
   15.6652    2.0124    0.0000 C   0  0
   14.9440    2.4216    0.0000 C   0  0
   14.2347    2.0044    0.0000 C   0  0
   16.3844    0.7767    0.0000 C   0  0
   17.0958    0.3667    0.0000 C   0  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  4  6  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 10  5  2  0
 20 22  1  0
  1  2  2  0
 22 23  1  0
  9 11  1  0
  4 24  1  0
  5  1  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
  8 13  1  0
 27 28  2  0
  2  3  1  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
 30 25  1  0
  6  7  2  0
 27 31  1  0
 14 15  1  0
 31 32  3  0
M  END

><pIC50 value against TTDS00008>
6.07109230975605

><pIC50 value against TTDS00095>
8.34678748622466

$$$$

  CDK    9/16/09,10:4

 38 42  0  0  0  0  0  0  0  0999 V2000
   10.1150    2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8279    2.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5436    1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2588    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9727    1.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9669    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2512    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2615    0.5051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9774    0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9801   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6905    0.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2651   -1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2675   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9838   -2.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6993   -1.9596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6934   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9876   -3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2751   -3.6196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7040   -3.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4166   -3.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1307   -3.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8428   -3.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8395   -2.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1181   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4089   -2.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1318   -4.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    2.8097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8470    2.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1174    1.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0220    2.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105    2.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    2.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868    1.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6097    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2438    3.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 10 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 11 13  2  0  0  0  0 
 22 27  1  0  0  0  0 
  1 28  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31  1  2  0  0  0  0 
  7  8  2  0  0  0  0 
 29 32  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  2  0  0  0  0 
  8  3  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  2  0  0  0  0 
 34 35  2  0  0  0  0 
 17 11  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
 15 18  1  0  0  0  0 
  8 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.04575749056067

><pIC50 value against TTDS00095>
6.50863830616573

$$$$

  CDK    9/16/09,10:4

 37 41  0  0  0  0  0  0  0  0999 V2000
   -0.9766    2.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    2.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    2.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    1.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8811    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    2.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    0.4551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    0.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    0.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -1.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -2.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076   -2.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018   -1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -3.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123   -3.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -3.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -3.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7511   -3.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478   -2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264   -2.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173   -2.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401   -4.4862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    2.7597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583    1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.6814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3048    1.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820    1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 18  1  0  0  0  0 
  5  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 10 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 10 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 11 13  2  0  0  0  0 
 22 27  1  0  0  0  0 
  1 28  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31  1  2  0  0  0  0 
  7  8  2  0  0  0  0 
 29 32  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  2  0  0  0  0 
  8  3  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  2  0  0  0  0 
 34 35  2  0  0  0  0 
 17 11  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.35654732351381

><pIC50 value against TTDS00095>
6.34678748622466

$$$$

  CDK    9/16/09,10:4

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.6486    0.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6474    0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3622   -0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0787    0.0606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0758    0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3604    1.3003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7887    1.3064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5047    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5045    0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2197   -0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9336    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278    0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2120    1.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7906   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6392    1.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3567    0.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0681    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7838    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4948    1.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4892    2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7667    2.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0587    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2001    2.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9340    1.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9372    2.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2235    2.5381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5082    2.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5110    1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2253    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9181    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6290    2.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3470    2.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6219    3.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3541    1.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 13  8  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  9 14  1  0  0  0  0 
 23 30  2  0  0  0  0 
  5  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 12 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 32 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.03621217265444

><pIC50 value against TTDS00095>
7.11350927482752

$$$$

  CDK    9/16/09,10:4

 33 36  0  0  0  0  0  0  0  0999 V2000
   19.1674  -27.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5806  -27.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4056  -27.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8859  -22.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5987  -22.1236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3147  -22.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3145  -23.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0297  -23.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7436  -23.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7378  -22.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0220  -22.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0324  -24.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7482  -25.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7509  -25.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4613  -24.5861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1014  -22.2861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6179  -22.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1042  -23.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8882  -23.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7929  -22.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3813  -22.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5571  -22.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1422  -22.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5577  -23.6693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3805  -23.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0865  -26.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3440  -27.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4213  -26.3088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.8189  -28.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6439  -28.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4072  -29.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0572  -29.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0146  -21.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0 
  9 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19  4  2  0  0  0  0 
  5  6  1  0  0  0  0 
 17 20  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 21  2  0  0  0  0 
 11  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1  2  1  0  0  0  0 
 22 23  2  0  0  0  0 
  8 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 14 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27  1  2  0  0  0  0 
  1 28  1  0  0  0  0 
 28 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 29  1  0  0  0  0 
 13 15  2  0  0  0  0 
 29 30  1  0  0  0  0 
  4 16  1  0  0  0  0 
 29 31  2  0  0  0  0 
  4  5  1  0  0  0  0 
 30 32  1  0  0  0  0 
  8  9  2  0  0  0  0 
 11 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.17392519729917

><pIC50 value against TTDS00095>
6.92081875395237

$$$$

  CDK    9/16/09,10:4

 33 36  0  0  0  0  0  0  0  0999 V2000
   15.5442  -13.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2570  -12.7277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9731  -13.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9728  -13.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6880  -14.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4019  -13.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3961  -13.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6804  -12.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6907  -15.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4065  -15.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4092  -16.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1196  -15.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6943  -16.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6966  -17.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4130  -18.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1285  -17.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1226  -16.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4168  -18.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1332  -19.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7598  -12.8903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2762  -13.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7625  -14.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5465  -13.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4512  -13.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0396  -12.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2154  -12.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8006  -13.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2160  -14.2735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0389  -14.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1370  -20.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4244  -20.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8533  -20.5472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8572  -21.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  3  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 11  1  0  0  0  0 
 15 18  1  0  0  0  0 
  5  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  1 20  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23  1  2  0  0  0  0 
  5  6  2  0  0  0  0 
 21 24  1  0  0  0  0 
 10 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  1  2  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
  6  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  3  4  2  0  0  0  0 
 19 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  2  0  0  0  0 
 30 32  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.06048074738138

><pIC50 value against TTDS00095>
7

$$$$

  CDK    9/16/09,10:4

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.8882  -26.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3015  -27.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1265  -27.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067  -22.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195  -21.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0356  -22.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0353  -23.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7505  -23.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4644  -23.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586  -22.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429  -21.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7532  -24.2824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690  -24.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4717  -25.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821  -24.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223  -21.9778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387  -22.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8250  -23.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6090  -23.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137  -22.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021  -21.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779  -21.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631  -22.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785  -23.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014  -23.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8073  -26.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0648  -26.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1421  -26.0005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5397  -28.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3647  -28.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1280  -28.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7780  -28.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  2  3  2  0  0  0  0 
  9 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19  4  2  0  0  0  0 
  5  6  1  0  0  0  0 
 17 20  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 21  2  0  0  0  0 
 11  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1  2  1  0  0  0  0 
 22 23  2  0  0  0  0 
  8 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 14 26  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27  1  2  0  0  0  0 
  1 28  1  0  0  0  0 
 28 14  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 29  1  0  0  0  0 
 13 15  2  0  0  0  0 
 29 30  1  0  0  0  0 
  4 16  1  0  0  0  0 
 29 31  2  0  0  0  0 
  4  5  1  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.06550154875643

><pIC50 value against TTDS00095>
6.79588001734407

$$$$

  CDK    9/16/09,10:4

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.9652  -11.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641  -11.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6789  -12.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953  -11.8394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3925  -11.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771  -10.5997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1054  -10.5936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8214  -11.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8212  -11.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5363  -12.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502  -11.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2445  -10.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287  -10.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512  -12.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5368  -11.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8225  -12.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214  -13.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405  -13.4873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519  -13.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5390  -13.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2549  -13.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2576  -14.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9680  -13.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5426  -14.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5450  -15.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2613  -15.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9768  -15.5255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9709  -14.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2651  -16.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5526  -17.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9815  -17.1789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6941  -16.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4082  -17.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1203  -16.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1170  -15.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3956  -15.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6865  -15.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4093  -18.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5213   -9.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
  2 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 10 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 22 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
 13  8  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 22  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 29  1  0  0  0  0 
  5  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 14 15  2  0  0  0  0 
 29 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  2  0  0  0  0 
  7  8  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
  8  9  2  0  0  0  0 
 33 38  1  0  0  0  0 
 18 19  2  0  0  0  0 
 13 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.06550154875643

><pIC50 value against TTDS00095>
6.20760831050175

$$$$

  CDK    9/16/09,10:4

 39 43  0  0  0  0  0  0  0  0999 V2000
   -3.6139  -11.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151  -12.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003  -12.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838  -12.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867  -11.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9021  -10.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738  -10.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578  -11.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580  -12.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428  -12.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711  -12.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653  -11.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505  -10.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280  -12.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424  -12.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7567  -12.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578  -13.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0386  -13.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273  -13.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401  -13.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6757  -13.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784  -14.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888  -13.3853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365  -15.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342  -15.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6822  -16.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976  -15.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918  -15.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860  -17.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266  -17.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023  -17.5081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1149  -17.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291  -17.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412  -17.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378  -16.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164  -15.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073  -16.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8301  -18.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578  -10.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 14  1  0  0  0  0 
  2 14  1  0  0  0  0 
  4  5  1  0  0  0  0 
 10 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 22 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
 13  8  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 22  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 29  1  0  0  0  0 
  5  7  1  0  0  0  0 
 29 30  2  0  0  0  0 
 14 15  2  0  0  0  0 
 29 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 33  2  0  0  0  0 
  7  8  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
  8  9  2  0  0  0  0 
 33 38  1  0  0  0  0 
 18 19  2  0  0  0  0 
 13 39  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.0087739243075

><pIC50 value against TTDS00095>
6.56863623584101

$$$$
