
          11280714542D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
   -6.4958    0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2042    1.4958    0.0000 N   0  0  0  0  0  0           0  0  0
  -10.4000    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.8000    1.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.9000    0.7458    0.0000 C   0  0  2  0  0  0           0  0  0
   -9.0958    0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9000   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.4958   -0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6042    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.8042    2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  -10.4000    2.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9417   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
  -11.6958    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625   -1.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2958   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  -13.0000    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5083    3.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2958    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  -14.2958    0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5958   -1.5000    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2125    3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5125    5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  -14.2917   -0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
  -15.6000    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  -16.8958    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
  -15.5875   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2167    5.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9125    3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  -16.8917   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9167    5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  5  9  1  1     0  0
  4 10  1  1     0  0
 11  3  2  0     0  0
 12  7  2  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16 22  1  0     0  0
 17 13  1  0     0  0
 18 10  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 18  2  0     0  0
 27 23  1  0     0  0
 28 23  2  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
 31 27  2  0     0  0
 32 26  1  0     0  0
 33 25  2  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 35 32  2  0     0  0
 21 16  2  0     0  0
 34 30  2  0     0  0
M  END

><pIC50 value against TTDS00432>
6.98296666070122

><pIC50 value against TTDR01031>
8.53017798402184

$$$$

  CDK    9/16/09,10:7

 28 29  0  0  0  0  0  0  0  0999 V2000
    5.0527  -15.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516  -15.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664  -16.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4828  -15.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800  -15.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646  -14.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929  -14.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9089  -15.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218  -14.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3378  -15.0856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187  -13.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0508  -14.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7668  -15.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0476  -13.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7606  -13.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3316  -13.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7699  -15.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4797  -14.6650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1957  -15.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9086  -14.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988  -15.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9148  -16.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9055  -13.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9128  -17.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6280  -17.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3419  -17.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3361  -16.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6204  -15.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  1  0  0  0 
  5  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 17  2  0  0  0  0 
 13 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  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 
 19 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 11  2  0  0  0  0 
 20 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 22 24  2  0  0  0  0 
 10 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  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00432>
8.09691001300806

><pIC50 value against TTDR01031>
5.89619627904404

$$$$

  CDK    9/16/09,10:7

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.3148    0.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420    0.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4576   -0.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1802    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4600    2.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8934   -0.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8968    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6103    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8988    2.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1599   -2.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8714   -2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5915   -2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5949   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8658   -3.7101    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.3113   -1.2424    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0241    2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281   -1.2318    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 15  2  0  0  0  0 
  5  4  2  0  0  0  0 
 12 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 24  1  0  0  0  0 
  3 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00432>
6.55752023093555

><pIC50 value against TTDR01031>
5.86327943284359

$$$$

          11280715252D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    2.7792   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -0.4417    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3417   -0.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7792   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0625   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0625    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -0.8625    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9292    0.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    0.7958    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9292   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792    1.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  3  9  1  1     0  0
 10  5  1  0     0  0
 11 12  2  0     0  0
 12 10  1  0     0  0
 10 13  1  6     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  9  1  0     0  0
 18 15  2  0     0  0
 19 15  1  0     0  0
 20 16  2  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
 24 21  2  0     0  0
 25 18  1  0     0  0
 26 19  2  0     0  0
 27 20  1  0     0  0
 28 26  1  0     0  0
 29 24  1  0     0  0
 28 25  2  0     0  0
 27 29  2  0     0  0
M  END

><pIC50 value against TTDS00432>
8

><pIC50 value against TTDR01031>
7.69897000433602

$$$$

  CDK    9/16/09,10:7

 24 26  0  0  0  0  0  0  0  0999 V2000
   13.8569  -11.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8557  -12.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5706  -12.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5688  -10.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2841  -11.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2829  -12.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9998  -12.5780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7225  -12.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7237  -11.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0022  -10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0023  -10.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4358  -12.5793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4392  -10.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1526  -11.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4412  -10.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4292  -13.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7092  -13.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7022  -14.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4138  -15.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1338  -14.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1373  -13.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4082  -15.8770    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.5703  -13.3985    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.5663  -10.0955    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  8 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 15  2  0  0  0  0 
  5  4  2  0  0  0  0 
 12 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00432>
5.77211329538633

><pIC50 value against TTDR01031>
5.97469413473523

$$$$

          11280714542D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    3.8875   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -3.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4833   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -6.0083    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5917   -3.0000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1833   -7.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -5.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5958   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -9.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2958   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4958   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2958    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3417    1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7958   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -3.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750  -12.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750  -12.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667  -14.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4708  -14.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667  -15.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  5  9  1  6     0  0
  4 10  1  6     0  0
 11  3  2  0     0  0
 12  7  2  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16 22  1  0     0  0
 17 13  1  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
 20 14  2  0     0  0
 21 20  1  0     0  0
 22 19  2  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 18  2  0     0  0
 26 18  1  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 26  2  0     0  0
 30 27  1  0     0  0
 31 28  2  0     0  0
 32 25  1  0     0  0
 33 29  1  0     0  0
 34 31  1  0     0  0
 33 32  2  0     0  0
 16 21  2  0     0  0
 34 30  2  0     0  0
M  END

><pIC50 value against TTDS00432>
6.73518217699046

><pIC50 value against TTDR01031>
9.07058107428571

$$$$

  CDK    9/16/09,10:7

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.7348  -17.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359  -18.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211  -18.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229  -17.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3075  -17.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3087  -18.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918  -18.9780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308  -18.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320  -17.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894  -17.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894  -16.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441  -18.9793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475  -17.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610  -17.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495  -16.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375  -19.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175  -20.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105  -21.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221  -21.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422  -21.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5456  -20.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166  -22.2770    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214  -19.7985    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254  -16.4955    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 15  2  0  0  0  0 
  5  4  2  0  0  0  0 
 12 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  3 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00432>
5.45222529461218

><pIC50 value against TTDR01031>
6

$$$$

          11280714542D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    3.8875   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -3.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4833   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -6.0083    0.0000 C   0  0  1  0  0  0           0  0  0
    2.5917   -3.0000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1833   -7.5083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2917   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -5.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5958   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2917   -4.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -9.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -3.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4958   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2958   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7958   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -3.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2958    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750  -12.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750  -12.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667  -14.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4708  -14.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667  -15.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  4  9  1  6     0  0
  5 10  1  6     0  0
 11  3  2  0     0  0
 12  7  2  0     0  0
 13  3  1  0     0  0
 14  7  1  0     0  0
 15 13  1  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 25 22  2  0     0  0
 26 19  1  0     0  0
 27 20  2  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 21  1  0     0  0
 31 29  1  0     0  0
 32 25  1  0     0  0
 33 27  1  0     0  0
 33 26  2  0     0  0
 32 30  2  0     0  0
 31 28  2  0     0  0
M  END

><pIC50 value against TTDS00432>
6.98296666070122

><pIC50 value against TTDR01031>
9.13076828026902

$$$$

          11280715412D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    4.3583   -8.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9704   -8.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5865   -8.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5865   -7.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9704   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5865  -10.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1986  -11.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8106  -10.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8106   -9.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1986   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5865   -9.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5208   -8.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1329   -8.5500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7490   -8.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7490   -9.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1329   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7490   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3611   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9731   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9731   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3611   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7490   -7.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9070   -8.5506    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2940   -8.9054    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9063   -7.8423    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6802   -8.5518    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0671   -8.9066    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5443   -8.5513    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1570   -8.9055    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1566   -9.6146    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5385   -9.9680    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0716   -9.6117    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4242  -11.0289    0.0000 O   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 13 16  1  1     0  0
 16 22  1  0     0  0
 22 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 14  1  1  0     0  0
 10 11  2  0     0  0
 12 23  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 23 25  2  0     0  0
  2  3  1  0     0  0
 24 26  1  0     0  0
  3  4  2  0     0  0
 26 27  1  0     0  0
  2  5  1  6     0  0
 27 28  2  0     0  0
  5 11  1  0     0  0
 28 29  1  0     0  0
 11  6  1  0     0  0
 29 30  2  0     0  0
  6  7  2  0     0  0
 30 31  1  0     0  0
  7  8  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
  8 33  1  0     0  0
M  END

><pIC50 value against TTDS00432>
6.73518217699046

><pIC50 value against TTDR01031>
9.32790214206428

$$$$

  CDK    9/16/09,10:7

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.1857   -4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -5.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993   -5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8975   -3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -4.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -5.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285   -5.6568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -5.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0523   -4.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3309   -3.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3309   -3.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7643   -5.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7676   -3.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4811   -4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7697   -3.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576   -6.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0378   -6.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0308   -7.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7422   -8.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4623   -7.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4657   -6.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7367   -8.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821   -6.4878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4712   -3.9998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9010   -6.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -6.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1864   -6.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 15  2  0  0  0  0 
  5  4  2  0  0  0  0 
 12 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
  1 24  1  0  0  0  0 
  8 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
  3 25  1  0  0  0  0 
M  CHG  1  25   1
M  CHG  1  27  -1
M  END

><pIC50 value against TTDS00432>
5.62160209905186

><pIC50 value against TTDR01031>
8.77989191195995

$$$$

  CDK    9/16/09,10:7

 26 28  0  0  0  0  0  0  0  0999 V2000
   -3.0764    1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776    1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3646    2.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    1.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    0.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    1.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2096    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    3.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025    0.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5058    2.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5079    3.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7917    2.3788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5061    1.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919    3.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631   -0.0985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177   -0.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2204   -1.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4922   -2.5773    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  9 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 15  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  5 10  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
  1 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
  9 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 
 10 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  8 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
M  CHG  1  16   1
M  CHG  1  18  -1
M  END

><pIC50 value against TTDS00432>
5.34103515733556

><pIC50 value against TTDR01031>
9.35951856302958

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
    5.1833   -7.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -6.0083    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8875   -5.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4833   -8.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1458   -8.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9333   -3.1583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4875   -5.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -9.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792  -10.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -9.7625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5958   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750  -12.7708    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2958   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792  -10.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -3.7583    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7792  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750  -13.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2958    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3000    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8  2  1  0     0  0
  3  9  1  1     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12  5  1  0     0  0
 13  8  1  0     0  0
 14 18  1  0     0  0
 15 13  1  0     0  0
 12 16  1  1     0  0
 17  9  1  0     0  0
 18 16  1  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 15  1  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
 24 21  2  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
 26 25  2  0     0  0
M  END

><pIC50 value against TTDS00432>
7.48148606012211

><pIC50 value against TTDR01031>
8.88605664769316

$$$$

          11280714502D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    4.5792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3750   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1417   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -5.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6375   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -6.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5292   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8917   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8  7  2  0     0  0
  9  6  1  0     0  0
 10  1  2  0     0  0
 11  2  2  0     0  0
 12  3  1  0     0  0
 13 15  1  0     0  0
 14  5  2  0     0  0
 15 16  2  0     0  0
 16  8  1  0     0  0
 17 19  1  0     0  0
 18  5  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 21 12  1  0     0  0
 22  6  2  0     0  0
 23 13  1  0     0  0
 24  9  2  0     0  0
 25 17  1  0     0  0
 26 21  1  0     0  0
 27 21  2  0     0  0
 28 22  1  0     0  0
 29 23  2  0     0  0
 30 28  2  0     0  0
 31 25  2  0     0  0
 32 27  1  0     0  0
 33 26  2  0     0  0
 34 32  2  0     0  0
 33 34  1  0     0  0
 30 24  1  0     0  0
 17 13  2  0     0  0
 31 29  1  0     0  0
M  END

><pIC50 value against TTDS00432>
8.22184874961636

><pIC50 value against TTDR01031>
5.21467016498923

$$$$

  CDK    9/16/09,10:7

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.7773  -17.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7762  -18.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4909  -19.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891  -17.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044  -17.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2032  -18.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9201  -19.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426  -18.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438  -17.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225  -17.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9225  -16.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559  -19.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3593  -17.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727  -17.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3613  -16.6863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493  -19.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293  -20.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6223  -21.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3339  -21.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0539  -21.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0573  -20.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3284  -22.4670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7738  -19.9992    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4866  -16.6859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4906  -19.9886    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  8 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 15  2  0  0  0  0 
  5  4  2  0  0  0  0 
 12 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  1  0  0  0  0 
  8  9  2  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
  4 24  1  0  0  0  0 
  3 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00432>
5.49894073778225

><pIC50 value against TTDR01031>
5.90657831483776

$$$$

          11280715252D 1   1.00000     0.00000     0

 31 30  0     1  0            999 V2000
    1.7750   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -5.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6375   -5.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -5.7000    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0542   -5.2875    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7875   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -5.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -5.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5042   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7750   -6.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0667   -6.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7875   -2.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0667   -1.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7875   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7750   -4.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9167   -6.9417    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0958   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6375   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 19  2  0     0  0
  8  6  1  0     0  0
  9 11  1  0     0  0
 10  8  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  1  2  0     0  0
 14  2  2  0     0  0
 15  9  2  0     0  0
  5 16  1  6     0  0
  6 17  1  1     0  0
 18 10  2  0     0  0
 19 26  1  0     0  0
 20  7  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 16  1  0     0  0
 24 10  1  0     0  0
 11 25  1  1     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
M  END

><pIC50 value against TTDS00432>
7.09691001300806

><pIC50 value against TTDR01031>
8.60205999132796

$$$$

          11280714532D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
   -6.4958    0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2042    1.4958    0.0000 N   0  0  0  0  0  0           0  0  0
  -10.4000    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.8000    1.4917    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.9000    0.7458    0.0000 C   0  0  2  0  0  0           0  0  0
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   -6.5125    5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  -14.2917   -0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
  -15.6000    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.9292   -5.8583    0.0000 C   0  0  0  0  0  0           0  0  0
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  -15.5875   -1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2167    5.9958    0.0000 C   0  0  0  0  0  0           0  0  0
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  -16.8917   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9167    5.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  5  9  1  1     0  0
  4 10  1  1     0  0
 11  3  2  0     0  0
 12  7  2  0     0  0
 13  3  1  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16 22  1  0     0  0
 17 13  1  0     0  0
 18 10  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 19  1  0     0  0
 22 20  2  0     0  0
 23 17  1  0     0  0
 24 16  1  0     0  0
 25 24  1  0     0  0
 26 18  1  0     0  0
 27 18  2  0     0  0
 28 23  1  0     0  0
 29 23  2  0     0  0
 30 25  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 33 29  1  0     0  0
 34 28  2  0     0  0
 35 27  1  0     0  0
 36 26  2  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
 38 35  2  0     0  0
 21 16  2  0     0  0
 37 33  2  0     0  0
M  END

><pIC50 value against TTDS00432>
7.09908693226233

><pIC50 value against TTDR01031>
8.15739076038944

$$$$
