
          11290715122D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    7.2483   -7.7321    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6678   -8.4451    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4932   -8.4378    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9005   -7.7179    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4763   -7.0039    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6522   -7.0147    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7255   -7.7091    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3371   -8.2592    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0519   -7.8471    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8808   -7.0400    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0604   -6.9534    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7699   -8.2534    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6474   -6.2392    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0624   -5.5249    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6501   -4.8112    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8242   -4.8113    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4124   -5.5311    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8270   -6.2418    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4806   -7.8345    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9250  -10.2958    0.0000 C   0  0  3  0  0  0           0  0  0
   13.2083   -9.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4967  -10.2954    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4955  -11.1217    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2122  -11.5342    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9301  -11.1204    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6370  -10.7078    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1988   -8.2405    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2035   -9.0656    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9208   -9.4716    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6326   -9.0527    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6225   -8.2234    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9046   -7.8212    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3317   -7.8020    0.0000 F   0  0  0  0  0  0           0  0  0
   14.6362  -11.5328    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  4  5  1  0     0  0
 12 19  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  7  1  0     0  0
  5  6  2  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 20 26  1  0     0  0
  6  1  1  0     0  0
 19 27  1  0     0  0
 11 13  1  0     0  0
 27 28  2  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
  4  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 31 33  1  0     0  0
 29 20  1  0     0  0
 15 16  2  0     0  0
 26 34  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.21467016498923

><pIC50 value against TTDS00112>
6.24412514432751

$$$$

          11290715122D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    7.8025   -0.0363    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2220   -0.7493    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0474   -0.7420    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4547   -0.0220    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0304    0.6920    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2064    0.6811    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2796   -0.0133    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8913   -0.5634    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6060   -0.1513    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4350    0.6558    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6146    0.7424    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3240   -0.5575    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2016    1.4566    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6166    2.1709    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2043    2.8846    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3784    2.8845    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9665    2.1648    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3812    1.4540    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0348   -0.1386    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4792   -2.6000    0.0000 C   0  0  3  0  0  0           0  0  0
   13.7625   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0509   -2.5996    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0497   -3.4259    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7664   -3.8384    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4842   -3.4246    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1912   -3.0119    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7529   -0.5447    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7577   -1.3698    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4750   -1.7758    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1867   -1.3568    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1766   -0.5276    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4588   -0.1254    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8859   -0.1062    0.0000 F   0  0  0  0  0  0           0  0  0
   15.1904   -3.8369    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9775   -0.0441    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1500   -0.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9781   -0.8691    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9794    0.7809    0.0000 O   0  0  0  0  0  0           0  0  0
 18 13  1  0     0  0
  4  5  1  0     0  0
 12 19  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  7  1  0     0  0
  5  6  2  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 20 26  1  0     0  0
  6  1  1  0     0  0
 19 27  1  0     0  0
 11 13  1  0     0  0
 27 28  2  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
  4  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 31 33  1  0     0  0
 29 20  1  0     0  0
 15 16  2  0     0  0
 26 34  1  0     0  0
  3  4  2  0     0  0
  1 35  1  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
 35 37  2  0     0  0
 17 18  2  0     0  0
 35 38  2  0     0  0
M  END

><pIC50 value against TTDS00041>
7

><pIC50 value against TTDS00112>
6.13076828026902

$$$$

          11280715372D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    5.3792   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -3.4625    0.0000 S   0  0  3  0  0  0           0  0  0
    5.2542   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -1.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -4.0042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3667   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2125   -4.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2000   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -2.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8625   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5000   -5.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4000   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1917   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3292   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2042   -1.1667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.8292   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3917   -0.4042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.6875   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8250   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8417   -3.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7 13  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13 15  2  0     0  0
 14 16  1  0     0  0
 15 22  1  0     0  0
 16 17  2  0     0  0
 17 15  1  0     0  0
 18 32  1  0     0  0
 19  6  1  0     0  0
 20  9  1  0     0  0
 21  9  2  0     0  0
 22 19  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25 28  2  0     0  0
 26  8  1  0     0  0
 27 16  1  0     0  0
 28 21  1  0     0  0
 29 20  2  0     0  0
 30 25  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 26  1  0     0  0
  5  6  2  0     0  0
 29 25  1  0     0  0
 14  7  2  0     0  0
 18 31  1  0     0  0
M  END

><pIC50 value against TTDS00041>
7

><pIC50 value against TTDS00112>
6.52287874528034

$$$$

          11280714442D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.0375   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -1.1417    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.5583   -1.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4750    0.6083    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1000   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -1.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6875   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    0.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  2  0     0  0
  4  1  2  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  8  2  0     0  0
 13  9  1  0     0  0
 14  7  2  0     0  0
 15 12  1  0     0  0
 16  4  1  0     0  0
 17 11  1  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 11  1  0     0  0
  5  2  2  0     0  0
 13 15  2  0     0  0
M  END

><pIC50 value against TTDS00041>
8.24412514432751

><pIC50 value against TTDS00112>
5.31875876262441

$$$$

          11280715002D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    6.2917   -4.3708    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1042   -3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -4.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -4.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3333   -3.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3333   -3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -6.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -6.1833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 13  2  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8  7  2  0     0  0
  9  6  2  0     0  0
 10  5  2  0     0  0
 11  9  1  0     0  0
 12 11  2  0     0  0
 13 11  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  8  1  0     0  0
 18  7  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
  8 10  1  0     0  0
 19 17  2  0     0  0
  2  4  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.39794000867204

><pIC50 value against TTDS00112>
6

$$$$

          11290715122D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    8.5566  -15.7863    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9761  -16.4993    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8016  -16.4920    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2088  -15.7720    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7846  -15.0580    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9606  -15.0689    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0338  -15.7633    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6455  -16.3134    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3602  -15.9013    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1891  -15.0942    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3687  -15.0076    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0782  -16.3075    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9557  -14.2934    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3707  -13.5791    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9584  -12.8654    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1325  -12.8655    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7207  -13.5852    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1354  -14.2960    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7889  -15.8886    0.0000 O   0  0  0  0  0  0           0  0  0
   15.2333  -18.3500    0.0000 C   0  0  3  0  0  0           0  0  0
   14.5167  -17.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8051  -18.3496    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8039  -19.1759    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5205  -19.5884    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2384  -19.1746    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9453  -18.7619    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5071  -16.2947    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5119  -17.1198    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2292  -17.5258    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9409  -17.1068    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9308  -16.2776    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2129  -15.8754    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6400  -15.8562    0.0000 F   0  0  0  0  0  0           0  0  0
   15.9446  -19.5869    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7317  -15.7941    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  4  5  1  0     0  0
 12 19  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  7  1  0     0  0
  5  6  2  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 20 26  1  0     0  0
  6  1  1  0     0  0
 19 27  1  0     0  0
 11 13  1  0     0  0
 27 28  2  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
  4  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 31 33  1  0     0  0
 29 20  1  0     0  0
 15 16  2  0     0  0
 26 34  1  0     0  0
  3  4  2  0     0  0
  1 35  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.03151705144607

><pIC50 value against TTDS00112>
6.08092190762393

$$$$

          11280715222D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    3.9042    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875    0.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8917    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    0.1083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.7000   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4125    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    1.4000    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.0833   -0.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4125   -2.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0417    0.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7583    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6 11  1  0     0  0
  7 12  2  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  9  2  0     0  0
 12  9  1  0     0  0
 13  1  1  0     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  4  1  0     0  0
 17 13  1  0     0  0
 18 14  1  0     0  0
 19 14  1  0     0  0
 20 14  1  0     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 23 15  1  0     0  0
 17 16  2  0     0  0
  3  8  2  0     0  0
  6  5  2  0     0  0
 18 10  1  0     0  0
M  END

><pIC50 value against TTDS00041>
7.82390874094432

><pIC50 value against TTDS00112>
5

$$$$

  SciTegic02131210002D

 26 29  0  0  0  0            999 V2000
    1.9049   -6.7212    0.0000 S   0  0
    2.3989   -6.0571    0.0000 N   0  0
    1.9228   -5.3825    0.0000 S   0  0
    1.1337   -5.6276    0.0000 C   0  0
    1.1255   -6.4526    0.0000 C   0  0
    0.4261   -5.2050    0.0000 C   0  0
   -0.2938   -5.6115    0.0000 C   0  0
   -0.3020   -6.4365    0.0000 C   0  0
    0.4055   -6.8549    0.0000 C   0  0
    2.3364   -4.6707    0.0000 C   0  0
    1.9288   -3.9569    0.0000 C   0  0
    2.3433   -3.2410    0.0000 C   0  0
    3.1683   -3.2440    0.0000 C   0  0
    3.5792   -3.9629    0.0000 C   0  0
    3.1615   -4.6737    0.0000 C   0  0
    2.6167   -7.1396    0.0000 O   0  0
    1.5606   -7.4688    0.0000 O   0  0
   -1.0248   -6.8419    0.0000 N   0  3
   -1.0332   -7.6670    0.0000 O   0  0
   -1.7350   -6.4221    0.0000 O   0  5
    3.5819   -2.5328    0.0000 C   0  0
    4.4080   -2.5375    0.0000 C   0  0
    4.8233   -1.8255    0.0000 C   0  0
    4.4137   -1.1083    0.0000 C   0  0
    3.5844   -1.1076    0.0000 C   0  0
    3.1727   -1.8202    0.0000 C   0  0
  5  9  2  0
  4  6  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  3 10  1  0
  1 16  2  0
  1 17  2  0
  1  2  1  0
  2  3  2  0
 18 19  2  0
 18 20  1  0
  8 18  1  0
  3  4  1  0
  4  5  1  0
 21 22  2  0
  1  5  1  0
 22 23  1  0
  6  7  1  0
 23 24  2  0
  7  8  2  0
 24 25  1  0
  8  9  1  0
 25 26  2  0
 26 21  1  0
 13 21  1  0
M  CHG  2  18   1  20  -1
M  END

><pIC50 value against TTDS00041>
6.30102999566398

><pIC50 value against TTDS00112>
6.82390874094432

$$$$

  CDK    6/4/10,11:42

 38 42  0  0  0  0  0  0  0  0999 V2000
   -3.1809   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    1.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    0.3969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070    1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -0.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014   -0.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    0.3377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    0.9949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230   -1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -2.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9900   -2.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    1.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    3.3475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531    0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5252   -0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -0.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    1.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228    2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  7 10  2  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 
  3 11  1  0  0  0  0 
 22 23  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 12 19  1  0  0  0  0 
  5  6  2  0  0  0  0 
 18 25  2  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  2  0  0  0  0 
  6  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 18  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 11  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 
 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 
 26 31  1  0  0  0  0 
 31 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  1  0  0  0  0 
M  END

><pIC50 value against TTDS00041>
7.34678748622466

><pIC50 value against TTDS00112>
8.52287874528034

$$$$

          11280714442D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.0375   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -1.7917    0.0000 S   0  0  0  0  0  0           0  0  0
    0.4750    0.6083    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.5583   -1.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0417   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    0.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0542    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  9  2  0     0  0
  9 12  1  0     0  0
 10  3  2  0     0  0
 11  2  1  0     0  0
 12 10  1  0     0  0
 13  5  1  0     0  0
 14  4  2  0     0  0
 15 14  1  0     0  0
 16  1  1  0     0  0
 17  6  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22  6  1  0     0  0
 11 12  2  0     0  0
 13 15  2  0     0  0
M  END

><pIC50 value against TTDS00041>
7.46852108295774

><pIC50 value against TTDS00112>
5.92081875395237

$$$$

          11290715122D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    7.3941  -23.3988    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8136  -24.1118    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6391  -24.1045    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0463  -23.3845    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6221  -22.6705    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7981  -22.6814    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8713  -23.3758    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4830  -23.9259    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1977  -23.5138    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0266  -22.7067    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2062  -22.6201    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9157  -23.9200    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7932  -21.9059    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2082  -21.1916    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7959  -20.4779    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9700  -20.4780    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5582  -21.1977    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9729  -21.9085    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6264  -23.5011    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0708  -25.9625    0.0000 C   0  0  3  0  0  0           0  0  0
   13.3542  -25.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6426  -25.9621    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6414  -26.7884    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3580  -27.2009    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0759  -26.7871    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7828  -26.3744    0.0000 O   0  0  0  0  0  0           0  0  0
   13.3446  -23.9072    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3494  -24.7323    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0667  -25.1383    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7784  -24.7193    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7683  -23.8901    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0504  -23.4879    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4775  -23.4687    0.0000 F   0  0  0  0  0  0           0  0  0
   14.7821  -27.1994    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5692  -23.4066    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1499  -22.6961    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  4  5  1  0     0  0
 12 19  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  7  1  0     0  0
  5  6  2  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 20 26  1  0     0  0
  6  1  1  0     0  0
 19 27  1  0     0  0
 11 13  1  0     0  0
 27 28  2  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
  4  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 31 33  1  0     0  0
 29 20  1  0     0  0
 15 16  2  0     0  0
 26 34  1  0     0  0
  3  4  2  0     0  0
  1 35  1  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.52287874528034

><pIC50 value against TTDS00112>
6.11350927482752

$$$$

          11290715122D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -3.9559   -7.2530    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5364   -7.9660    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7109   -7.9586    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3037   -7.2387    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7279   -6.5247    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5519   -6.5356    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4787   -7.2299    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.8670   -7.7800    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1523   -7.3680    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3234   -6.5608    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1438   -6.4742    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5657   -7.7742    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5568   -5.7600    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1418   -5.0457    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5541   -4.3320    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3800   -4.3321    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7918   -5.0519    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3771   -5.7627    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2764   -7.3553    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7208   -9.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0042   -9.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2926   -9.8163    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2914  -10.6426    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0080  -11.0551    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7259  -10.6413    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4328  -10.2286    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9946   -7.7614    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9994   -8.5865    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -8.9925    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4284   -8.5735    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4183   -7.7443    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7004   -7.3420    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1275   -7.3229    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4321  -11.0536    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7808   -7.2608    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9427   -8.6840    0.0000 C   0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  4  5  1  0     0  0
 12 19  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  7  1  0     0  0
  5  6  2  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 20 26  1  0     0  0
  6  1  1  0     0  0
 19 27  1  0     0  0
 11 13  1  0     0  0
 27 28  2  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
  4  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 31 33  1  0     0  0
 29 20  1  0     0  0
 15 16  2  0     0  0
 26 34  1  0     0  0
  3  4  2  0     0  0
  1 35  1  0     0  0
 16 17  1  0     0  0
  2 36  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.38721614328026

><pIC50 value against TTDS00112>
6.11918640771921

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    2.3667   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11 14  1  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17  3  1  0     0  0
 18  2  1  0     0  0
 19 16  1  0     0  0
  8  6  2  0     0  0
 15 11  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5.82390874094432

><pIC50 value against TTDS00112>
7.04095860767891

$$$$

          11280715002D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    1.8667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4375   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11  9  2  0     0  0
 12 11  1  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15 16  2  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
 18 12  1  0     0  0
  8  6  2  0     0  0
 12 17  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5.60205999132796

><pIC50 value against TTDS00112>
6.88605664769316

$$$$

          11280715002D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    2.3667   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11 14  1  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16  2  1  0     0  0
 17  3  1  0     0  0
 18 11  1  0     0  0
 19 17  1  0     0  0
 20 16  1  0     0  0
  8  6  2  0     0  0
 15 11  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5

><pIC50 value against TTDS00112>
6

$$$$

          11280715312D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    9.1417   -9.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625  -10.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9667   -9.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -8.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -7.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -7.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -8.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417  -10.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0875   -7.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042  -11.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -6.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -6.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -7.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  9  2  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11  6  1  0     0  0
 12 15  1  0     0  0
 13  4  1  0     0  0
 14 12  2  0     0  0
 15  8  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 14  7  1  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5.30102999566398

><pIC50 value against TTDS00112>
7.30102999566398

$$$$

          11280715002D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    5.9667   -2.5375    0.0000 S   0  0  0  0  0  0           0  0  0
    6.5167   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -3.0667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.9292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 13  2  0     0  0
  6 12  1  0     0  0
  7  2  2  0     0  0
  8  4  1  0     0  0
  9  4  2  0     0  0
 10  8  2  0     0  0
 11 10  1  0     0  0
 12 11  2  0     0  0
 13 11  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
  9  7  1  0     0  0
  6  3  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5.88605664769316

><pIC50 value against TTDS00112>
6

$$$$

          11280714442D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    4.1542  -10.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417  -10.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -9.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792  -10.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417  -10.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667  -11.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167  -10.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375   -8.4875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2375   -9.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917  -10.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792  -10.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2667   -9.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -9.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292  -10.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542  -10.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292  -11.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -8.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -8.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167   -8.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -8.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -8.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6125  -10.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167  -10.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  2  0     0  0
  4 10  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7 12  2  0     0  0
  8 11  1  0     0  0
  9  3  1  0     0  0
 10  8  1  0     0  0
 11  5  1  0     0  0
 12  5  1  0     0  0
 13  9  1  0     0  0
 14 15  2  0     0  0
 15 17  1  0     0  0
 16  2  2  0     0  0
 17 10  2  0     0  0
 18  6  2  0     0  0
 19  9  1  0     0  0
 20 19  1  0     0  0
 21 22  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 16  1  0     0  0
 25 24  2  0     0  0
  7  6  1  0     0  0
 18 25  1  0     0  0
 14  3  1  0     0  0
M  END

><pIC50 value against TTDS00041>
5.27572413039921

><pIC50 value against TTDS00112>
6.52287874528034

$$$$

          11280715002D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
    1.6417   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.1417    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  7  2  0     0  0
  6 11  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12 13  2  0     0  0
 13  4  1  0     0  0
 14  1  1  0     0  0
 15  3  1  0     0  0
 16  2  1  0     0  0
 10  8  2  0     0  0
 12  6  1  0     0  0
M  END

><pIC50 value against TTDS00041>
5

><pIC50 value against TTDS00112>
7.34678748622466

$$$$

  CDK    6/4/10,11:42

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.7118    0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851   -0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -0.9625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -0.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4955    0.3813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911    1.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657    1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    1.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    2.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5101    1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    3.2519    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -1.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -1.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -1.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -1.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1430   -0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  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 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
  7 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  2  0  0  0  0 
 19 21  1  0  0  0  0 
  2 19  1  0  0  0  0 
M  CHG  1  19   1
M  CHG  1  21  -1
M  END

><pIC50 value against TTDS00041>
5.76955107862173

><pIC50 value against TTDS00112>
5.91364016932525

$$$$

          11280715412D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    2.4042   -4.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -3.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -3.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1875   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -4.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3625   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9750   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6625   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4875   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2625   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -7.1792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.4500   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  7  3  0     0  0
  7  5  1  0     0  0
  8 12  1  0     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  6  1  0     0  0
 13  9  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18  8  1  0     0  0
 19 22  1  0     0  0
 20 24  1  0     0  0
 21 16  1  0     0  0
 22 17  2  0     0  0
 23 14  1  0     0  0
 24 15  2  0     0  0
 25 19  1  0     0  0
 26 20  1  0     0  0
 27  9  1  0     0  0
 28 12  1  0     0  0
 29 26  1  0     0  0
  5  4  1  0     0  0
 23 20  2  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDS00041>
7.52287874528034

><pIC50 value against TTDS00112>
6.95860731484177

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    4.8917   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7417   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -4.9292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  9  2  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14 11  2  0     0  0
 15 10  1  0     0  0
 16 12  1  0     0  0
 17  2  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20 17  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
  3  5  2  0     0  0
 15 12  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6

><pIC50 value against TTDS00112>
6

$$$$

          11280715002D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    1.8667   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -2.5667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7250   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -2.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
 13 12  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 17 15  1  0     0  0
  9  8  2  0     0  0
 13 11  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5.50863830616573

><pIC50 value against TTDS00112>
7.06550154875643

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    2.3667   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6542   -3.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6542   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  4  2  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  1  1  0     0  0
 12  7  1  0     0  0
 13 16  1  0     0  0
 14 12  2  0     0  0
 15 12  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18 13  1  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 18  1  0     0  0
  5  8  2  0     0  0
 17 13  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5

><pIC50 value against TTDS00112>
6

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    2.3667   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9417   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9 14  1  0     0  0
 10  1  1  0     0  0
 11  5  1  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14 11  2  0     0  0
 15 19  1  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19 16  2  0     0  0
  8  6  2  0     0  0
  9 15  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5

><pIC50 value against TTDS00112>
6

$$$$

          11280714482D 1   1.00000     0.00000     0

 16 18  0     0  0            999 V2000
    6.3042   -7.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8292   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -6.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -5.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -5.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -7.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417   -6.5000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  5  2  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10  6  2  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15 11  1  0     0  0
 16 15  1  0     0  0
  4  3  1  0     0  0
  7  8  2  0     0  0
 16 14  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.39794000867204

><pIC50 value against TTDS00112>
5.92081875395237

$$$$

          11280714442D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.1042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -2.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6167   -1.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5792   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  6  1  0     0  0
  8  4  2  0     0  0
  9 14  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  1  1  0     0  0
 13  8  1  0     0  0
 14 13  2  0     0  0
 15 21  1  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 13  1  0     0  0
 21 20  2  0     0  0
  5  7  2  0     0  0
  9 15  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5

><pIC50 value against TTDS00112>
6.69897000433602

$$$$

          11280715212D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    2.1875   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -0.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0417   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -2.4292    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9000   -3.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  9  1  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9 10  2  0     0  0
 10 14  1  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  3  2  0     0  0
 14 13  1  0     0  0
 15  7  1  0     0  0
 16  6  2  0     0  0
 17 16  1  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
  5 11  1  0     0  0
 12 14  2  0     0  0
 15 17  2  0     0  0
M  END

><pIC50 value against TTDS00041>
7.45593195564972

><pIC50 value against TTDS00112>
5.22184874961636

$$$$

          11280715002D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    1.8667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -4.1042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11 15  2  0     0  0
 12 11  1  0     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17  3  1  0     0  0
 18  2  1  0     0  0
  8  6  2  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.1249387366083

><pIC50 value against TTDS00112>
6.76955107862173

$$$$

  CDK    6/4/10,11:42

 22 22  0  0  0  0  0  0  0  0999 V2000
   -3.3703  -11.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3716  -11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586  -12.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9393  -11.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425  -11.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606  -10.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0852  -10.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858   -9.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7993  -11.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8034  -10.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866  -12.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600  -13.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3751  -13.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462  -13.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675  -14.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300  -10.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5135  -11.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -9.9245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989  -10.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154  -11.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278  -10.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375  -10.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0 
  5  6  2  0  0  0  0 
  3 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  1  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  5 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  3  0  0  0  0 
M  END

><pIC50 value against TTDS00041>
7

><pIC50 value against TTDS00112>
5.52287874528034

$$$$

          11280715002D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    1.6417   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15 16  1  0     0  0
 16  7  2  0     0  0
 17  8  2  0     0  0
 18 15  2  0     0  0
 19 11  2  0     0  0
 20 17  1  0     0  0
 21 20  2  0     0  0
 10  6  2  0     0  0
 11 18  1  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.22914798835786

><pIC50 value against TTDS00112>
6

$$$$

          11290715122D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    7.2233   -8.3113    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6428   -9.0243    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4682   -9.0170    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8755   -8.2970    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4513   -7.5830    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6272   -7.5939    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7005   -8.2883    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3121   -8.8384    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0269   -8.4263    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8558   -7.6192    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0354   -7.5326    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7449   -8.8325    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6224   -6.8184    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0374   -6.1041    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6251   -5.3904    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7992   -5.3905    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3874   -6.1102    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8020   -6.8210    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4556   -8.4136    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9000  -10.8750    0.0000 C   0  0  3  0  0  0           0  0  0
   13.1833  -10.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4717  -10.8746    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4705  -11.7009    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1872  -12.1134    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9051  -11.6996    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6120  -11.2869    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1738   -8.8197    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1785   -9.6448    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8958  -10.0508    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6076   -9.6318    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5975   -8.8026    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8796   -8.4004    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3067   -8.3812    0.0000 F   0  0  0  0  0  0           0  0  0
   14.6112  -12.1119    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3983   -8.3191    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2364   -9.7423    0.0000 Cl  0  0  0  0  0  0           0  0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  4  5  1  0     0  0
 12 19  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  7  1  0     0  0
  5  6  2  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 20 26  1  0     0  0
  6  1  1  0     0  0
 19 27  1  0     0  0
 11 13  1  0     0  0
 27 28  2  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
  4  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 31 33  1  0     0  0
 29 20  1  0     0  0
 15 16  2  0     0  0
 26 34  1  0     0  0
  3  4  2  0     0  0
  1 35  1  0     0  0
 16 17  1  0     0  0
  2 36  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.15490195998574

><pIC50 value against TTDS00112>
6.09691001300806

$$$$

          11280714442D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   -0.0375   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0375   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4750    0.6083    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4792   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0000   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -0.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5583    0.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6875   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  2  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7 11  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14  1  1  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17  9  1  0     0  0
 18  9  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22  9  1  0     0  0
 10  7  2  0     0  0
 12 15  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.95860731484177

><pIC50 value against TTDS00112>
6.16115090926274

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    1.8667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11 14  1  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16  2  1  0     0  0
 17  3  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
  8  6  2  0     0  0
 15 11  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.29242982390206

><pIC50 value against TTDS00112>
6.22914798835786

$$$$

          11280715002D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    2.3667   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11 14  1  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16  2  1  0     0  0
 17  3  1  0     0  0
 18 11  1  0     0  0
  8  6  2  0     0  0
 15 11  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5.49485002168009

><pIC50 value against TTDS00112>
6.53760200210104

$$$$

          11280715382D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    3.6125   -2.4750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0292   -3.0500    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4917   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -2.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2375   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7500   -3.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -3.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5667   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -0.7542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0667   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    0.0083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.9167   -5.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0750   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  3  2  0     0  0
  6  4  2  0     0  0
  7 13  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  2  1  0     0  0
 13 15  2  0     0  0
 14 16  1  0     0  0
 15 21  1  0     0  0
 16 17  2  0     0  0
 17 15  1  0     0  0
 18 32  1  0     0  0
 19  9  2  0     0  0
 20  9  1  0     0  0
 21 22  1  0     0  0
 22  6  1  0     0  0
 23  8  1  0     0  0
 24  8  1  0     0  0
 25 29  1  0     0  0
 26  8  1  0     0  0
 27 16  1  0     0  0
 28 19  1  0     0  0
 29 20  2  0     0  0
 30 25  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 26  1  0     0  0
  5  6  1  0     0  0
 25 28  2  0     0  0
 14  7  2  0     0  0
 18 31  1  0     0  0
M  END

><pIC50 value against TTDS00041>
7

><pIC50 value against TTDS00112>
6.82390874094432

$$$$

  SciTegic02131210002D

 23 25  0  0  0  0            999 V2000
    1.9049   -6.7212    0.0000 S   0  0
    2.3989   -6.0571    0.0000 N   0  0
    1.9228   -5.3825    0.0000 S   0  0
    1.1337   -5.6276    0.0000 C   0  0
    1.1255   -6.4526    0.0000 C   0  0
    0.4261   -5.2050    0.0000 C   0  0
   -0.2938   -5.6115    0.0000 C   0  0
   -0.3020   -6.4365    0.0000 C   0  0
    0.4055   -6.8549    0.0000 C   0  0
    2.3364   -4.6707    0.0000 C   0  0
    1.9288   -3.9569    0.0000 C   0  0
    2.3433   -3.2410    0.0000 C   0  0
    3.1683   -3.2440    0.0000 C   0  0
    3.5792   -3.9629    0.0000 C   0  0
    3.1615   -4.6737    0.0000 C   0  0
    2.6167   -7.1396    0.0000 O   0  0
    1.5606   -7.4688    0.0000 O   0  0
   -1.0248   -6.8419    0.0000 N   0  3
   -1.0332   -7.6670    0.0000 O   0  0
   -1.7350   -6.4221    0.0000 O   0  5
    4.4088   -2.5312    0.0000 C   0  0
    3.5838   -2.5312    0.0000 C   0  0
    3.1713   -1.8167    0.0000 C   0  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  4  6  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  3 10  1  0
  1 16  2  0
  1 17  2  0
 13 22  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
 18 19  2  0
 18 20  1  0
  8 18  1  0
 22 21  1  0
 22 23  1  0
M  CHG  2  18   1  20  -1
M  END

><pIC50 value against TTDS00041>
6.13667713987954

><pIC50 value against TTDS00112>
6.44369749923271

$$$$

          11280715012D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
    1.9292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -2.5375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7875   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -2.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2167   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6375   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  4  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
 13 12  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 10  3  2  0     0  0
 13 11  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6

><pIC50 value against TTDS00112>
6

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    4.7250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -4.1125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1417   -1.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  8  1  0     0  0
  5  9  2  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  7  2  0     0  0
  9  7  1  0     0  0
 10  2  2  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13 10  1  0     0  0
 14 11  1  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17 18  1  0     0  0
 18 11  2  0     0  0
 19 10  1  0     0  0
 19 17  2  0     0  0
  3  4  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6

><pIC50 value against TTDS00112>
6

$$$$

          11280714462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    4.4000   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -6.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5125   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3292   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -7.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1292   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375   -3.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6875   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9 15  1  0     0  0
 10  9  3  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 13  2  0     0  0
 15 22  1  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18 11  1  0     0  0
 19 11  1  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22 21  1  0     0  0
  8 12  1  0     0  0
  6  5  2  0     0  0
M  END

><pIC50 value against TTDS00041>
7.82390874094432

><pIC50 value against TTDS00112>
5.22184874961636

$$$$

  CDK    9/16/09,9:54

 21 22  0  0  0  0  0  0  0  0999 V2000
   -5.3723  -17.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734  -18.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586  -18.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422  -18.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450  -17.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604  -16.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321  -16.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5161  -17.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163  -18.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012  -18.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873  -18.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930  -17.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088  -16.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816  -16.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3359  -17.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473  -16.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648  -17.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762  -16.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708  -18.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937  -17.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702  -15.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
  5  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 19  1  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 
 18 21  2  0  0  0  0 
M  END

><pIC50 value against TTDS00041>
5.49485002168009

><pIC50 value against TTDS00112>
7.42021640338319

$$$$

          11290715122D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -3.7475  -22.2030    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3280  -22.9160    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5026  -22.9086    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0953  -22.1887    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5196  -21.4747    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3436  -21.4856    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2704  -22.1799    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6587  -22.7300    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0560  -22.3180    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1150  -21.5108    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9354  -21.4242    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7740  -22.7242    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3484  -20.7100    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9334  -19.9957    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3457  -19.2820    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1716  -19.2821    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5835  -20.0019    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1688  -20.7127    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4848  -22.3053    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292  -24.7667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2125  -24.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5009  -24.7663    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4997  -25.5926    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2164  -26.0051    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9342  -25.5913    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6412  -25.1786    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2029  -22.7114    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2077  -23.5365    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250  -23.9425    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6367  -23.5235    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6266  -22.6943    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9088  -22.2920    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3359  -22.2729    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6404  -26.0036    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5725  -22.2108    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  4  5  1  0     0  0
 12 19  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  7  1  0     0  0
  5  6  2  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 20 26  1  0     0  0
  6  1  1  0     0  0
 19 27  1  0     0  0
 11 13  1  0     0  0
 27 28  2  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
  4  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 31 33  1  0     0  0
 29 20  1  0     0  0
 15 16  2  0     0  0
 26 34  1  0     0  0
  3  4  2  0     0  0
  1 35  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.03151705144607

><pIC50 value against TTDS00112>
6.14266750356873

$$$$

          11280715002D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    5.9667   -2.5375    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6417   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -3.0667    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 12  1  0     0  0
  5 13  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  6  2  0     0  0
 10  7  2  0     0  0
 11 10  1  0     0  0
 12 11  2  0     0  0
 13 11  1  0     0  0
 14  2  1  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
  8  9  1  0     0  0
  4  2  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.10790539730952

><pIC50 value against TTDS00112>
6

$$$$

  SciTegic12131016252D

 22 22  0  0  0  0            999 V2000
   10.6444    0.9709    0.0000 C   0  0
   10.6432    0.1435    0.0000 C   0  0
   11.3581   -0.2694    0.0000 C   0  0
   12.0745    0.1440    0.0000 C   0  0
   12.0716    0.9745    0.0000 C   0  0
   11.3563    1.3836    0.0000 C   0  0
   11.3579   -1.0944    0.0000 O   0  0
   12.7896   -0.2674    0.0000 C   0  0
   12.7909   -1.0924    0.0000 O   0  0
   13.5034    0.1462    0.0000 C   0  0
   12.7846    1.3897    0.0000 O   0  0
    9.9298    1.3832    0.0000 O   0  0
    9.9284   -0.2684    0.0000 C   0  0
    9.2143    0.1446    0.0000 C   0  0
    8.4995   -0.2673    0.0000 C   0  0
    7.7854    0.1458    0.0000 C   0  0
    7.0706   -0.2662    0.0000 C   0  0
    6.3564    0.1469    0.0000 C   0  0
    5.6416   -0.2650    0.0000 C   0  0
    4.9275    0.1480    0.0000 C   0  0
    5.6410   -1.0900    0.0000 C   0  0
    8.4989   -1.0923    0.0000 C   0  0
  5 11  1  0
  5  6  2  0
  1 12  1  0
  6  1  1  0
  2 13  1  0
  1  2  2  0
 13 14  1  0
  3  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 19 21  1  0
  2  3  1  0
 15 22  1  0
M  END

><pIC50 value against TTDS00041>
6.39794000867204

><pIC50 value against TTDS00112>
6.3767507096021

$$$$

  Mrv0541 04051115152D          

 17 18  0  0  0  0            999 V2000
    1.1985   -2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -2.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594   -2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    3.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 17 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END

><pIC50 value against TTDS00041>
5.3767507096021

><pIC50 value against TTDS00112>
7

$$$$

          11280715002D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    1.8667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7250   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11 14  1  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17  3  1  0     0  0
 18  2  1  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
  8  6  2  0     0  0
 15 11  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.72124639904717

><pIC50 value against TTDS00112>
6

$$$$

  SciTegic02131210002D

 22 24  0  0  0  0            999 V2000
    1.9049   -6.7212    0.0000 S   0  0
    2.3989   -6.0571    0.0000 N   0  0
    1.9228   -5.3825    0.0000 S   0  0
    1.1337   -5.6276    0.0000 C   0  0
    1.1255   -6.4526    0.0000 C   0  0
    0.4261   -5.2050    0.0000 C   0  0
   -0.2938   -5.6115    0.0000 C   0  0
   -0.3020   -6.4365    0.0000 C   0  0
    0.4055   -6.8549    0.0000 C   0  0
    2.3364   -4.6707    0.0000 C   0  0
    1.9288   -3.9569    0.0000 C   0  0
    2.3433   -3.2410    0.0000 C   0  0
    3.1683   -3.2440    0.0000 C   0  0
    3.5792   -3.9629    0.0000 C   0  0
    3.1615   -4.6737    0.0000 C   0  0
    2.6167   -7.1396    0.0000 O   0  0
    1.5606   -7.4688    0.0000 O   0  0
   -1.0248   -6.8419    0.0000 N   0  3
   -1.0332   -7.6670    0.0000 O   0  0
   -1.7350   -6.4221    0.0000 O   0  5
    4.4088   -2.5312    0.0000 C   0  0
    3.5838   -2.5312    0.0000 C   0  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  4  6  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  3 10  1  0
  1 16  2  0
  1 17  2  0
 13 22  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
 18 19  2  0
 18 20  1  0
  8 18  1  0
 22 21  1  0
M  CHG  2  18   1  20  -1
M  END

><pIC50 value against TTDS00041>
5.76955107862173

><pIC50 value against TTDS00112>
6.74472749489669

$$$$

          11280715002D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    4.7250   -4.1125    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -3.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7167   -4.9375    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5125   -3.3125    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.8667    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 10  1  0     0  0
  5 11  2  0     0  0
  6  8  1  0     0  0
  7  6  2  0     0  0
  8  3  2  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13  1  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16  4  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  8  1  0     0  0
 20 18  2  0     0  0
 21 20  1  0     0  0
 21 19  2  0     0  0
  2  4  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6

><pIC50 value against TTDS00112>
6

$$$$

          11280715482D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    6.8792   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2917   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -1.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1250   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -1.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8375   -4.1542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1125   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8375   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4125   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  7  2  0     0  0
  7 15  1  0     0  0
  8 14  2  0     0  0
  9  3  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14 10  1  0     0  0
 15 10  2  0     0  0
 16  4  2  0     0  0
 17  6  1  0     0  0
 18 12  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23 12  1  0     0  0
  5  3  1  0     0  0
  8  6  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.4089353929735

><pIC50 value against TTDS00112>
6.11350927482752

$$$$

          11280715002D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    1.8667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -4.1125    0.0000 Br  0  0  0  0  0  0           0  0  0
    2.5750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
  8  6  2  0     0  0
 16 17  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6

><pIC50 value against TTDS00112>
6

$$$$

          11280715002D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    1.8667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -2.5375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2833   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
 13 12  1  0     0  0
 14 17  1  0     0  0
 15 14  2  0     0  0
 16  1  1  0     0  0
 17  2  1  0     0  0
 18  3  1  0     0  0
 10  8  2  0     0  0
 13 11  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.13667713987954

><pIC50 value against TTDS00112>
7.18708664335714

$$$$

          11280715222D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    2.1667   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5917   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0667   -2.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8792   -4.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9000   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  8  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16  9  1  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19 11  1  0     0  0
 20 11  1  0     0  0
  9 12  1  0     0  0
  5  6  2  0     0  0
 14 15  2  0     0  0
M  END

><pIC50 value against TTDS00041>
7.15490195998574

><pIC50 value against TTDS00112>
5.04575749056067

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    1.8667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  2  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  4  1  0     0  0
  9  3  2  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12 10  1  0     0  0
 13 11  2  0     0  0
 14  1  1  0     0  0
 15 13  1  0     0  0
 16  4  1  0     0  0
 17  3  1  0     0  0
 18 10  1  0     0  0
 19 13  1  0     0  0
  7  9  1  0     0  0
 12 15  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5.88605664769316

><pIC50 value against TTDS00112>
6.61978875828839

$$$$

  SciTegic02131210002D

 24 26  0  0  0  0            999 V2000
    1.9049   -6.7212    0.0000 S   0  0
    2.3989   -6.0571    0.0000 N   0  0
    1.9228   -5.3825    0.0000 S   0  0
    1.1337   -5.6276    0.0000 C   0  0
    1.1255   -6.4526    0.0000 C   0  0
    0.4261   -5.2050    0.0000 C   0  0
   -0.2938   -5.6115    0.0000 C   0  0
   -0.3020   -6.4365    0.0000 C   0  0
    0.4055   -6.8549    0.0000 C   0  0
    2.3364   -4.6707    0.0000 C   0  0
    1.9288   -3.9569    0.0000 C   0  0
    2.3433   -3.2410    0.0000 C   0  0
    3.1683   -3.2440    0.0000 C   0  0
    3.5792   -3.9629    0.0000 C   0  0
    3.1615   -4.6737    0.0000 C   0  0
    2.6167   -7.1396    0.0000 O   0  0
    1.5606   -7.4688    0.0000 O   0  0
   -1.0248   -6.8419    0.0000 N   0  3
   -1.0332   -7.6670    0.0000 O   0  0
   -1.7350   -6.4221    0.0000 O   0  5
    3.5819   -2.5328    0.0000 C   0  0
    4.4069   -2.5353    0.0000 F   0  0
    3.1715   -1.8170    0.0000 F   0  0
    3.9878   -1.8126    0.0000 F   0  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  4  6  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  3 10  1  0
  1 16  2  0
  1 17  2  0
  1  2  1  0
  2  3  2  0
 18 19  2  0
 18 20  1  0
  8 18  1  0
  3  4  1  0
 13 21  1  0
  4  5  1  0
 21 22  1  0
  1  5  1  0
 21 23  1  0
  6  7  1  0
 21 24  1  0
M  CHG  2  18   1  20  -1
M  END

><pIC50 value against TTDS00041>
5.52432881167557

><pIC50 value against TTDS00112>
5.51004152057517

$$$$

          11280715002D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
    2.7417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -3.3542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 12  1  0     0  0
  6  3  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11 10  1  0     0  0
 12 14  1  0     0  0
 13  1  1  0     0  0
 14  8  1  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
  7  8  2  0     0  0
 11  9  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.95860731484177

><pIC50 value against TTDS00112>
6

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    4.8917   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7417   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -4.9292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  9  2  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  7  2  0     0  0
 11  7  1  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14 11  2  0     0  0
 15 10  1  0     0  0
 16 12  1  0     0  0
 17  2  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
  5  3  2  0     0  0
 15 12  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.20065945054642

><pIC50 value against TTDS00112>
6.36653154442041

$$$$

          11280715002D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
    1.9292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -2.5375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7875   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -2.8792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.2167   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6375   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  4  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
 13 12  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 10  3  2  0     0  0
 13 11  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.63827216398241

><pIC50 value against TTDS00112>
6

$$$$

          11280715002D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    1.8667   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -2.5667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7250   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -2.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
 13 12  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
  9  8  2  0     0  0
 13 11  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5.85387196432176

><pIC50 value against TTDS00112>
7.04575749056067

$$$$

          11280715002D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    1.6417   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  9  2  0     0  0
 15 10  2  0     0  0
 16 17  2  0     0  0
 17 15  1  0     0  0
  8  6  2  0     0  0
 16 14  1  0     0  0
M  END

><pIC50 value against TTDS00041>
5.60205999132796

><pIC50 value against TTDS00112>
6

$$$$

          11280714442D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
    1.1042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -3.4250    0.0000 S   0  0  0  0  0  0           0  0  0
    3.1792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5792   -2.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5792   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  1  0     0  0
  6  7  2  0     0  0
  7 10  1  0     0  0
  8  3  2  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
 13 12  1  0     0  0
 14  3  1  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 15  1  0     0  0
  9 10  2  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6

><pIC50 value against TTDS00112>
6

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    1.8667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -4.1125    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -4.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  2  0     0  0
  5  8  2  0     0  0
  6  9  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  2  1  0     0  0
 11  3  2  0     0  0
 12  8  1  0     0  0
 13 16  1  0     0  0
 14  5  1  0     0  0
 15  1  1  0     0  0
 16 12  2  0     0  0
 17 13  1  0     0  0
 18  2  1  0     0  0
 19  3  1  0     0  0
 10  9  2  0     0  0
  7 13  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.14874165128093

><pIC50 value against TTDS00112>
6

$$$$

  CDK    9/16/09,9:58

 16 17  0  0  0  0  0  0  0  0999 V2000
   -2.3848   -0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859   -1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9547   -1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993   -0.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007   -1.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469   -0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -0.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0578    0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    0.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786    0.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
  2  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  1  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00041>
5.0268721464003

><pIC50 value against TTDS00112>
6.27572413039921

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    1.8667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -4.9292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5750   -2.4500    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12 14  2  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  1  1  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18  2  1  0     0  0
 19  3  1  0     0  0
  8  6  2  0     0  0
 11 10  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6

><pIC50 value against TTDS00112>
6

$$$$

  CDK    6/4/10,11:42

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.8602  -19.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408  -19.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440  -18.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622  -18.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731  -19.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764  -18.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659  -18.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506  -19.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3606  -19.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9598  -17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848  -17.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615  -20.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767  -21.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478  -21.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690  -21.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316  -18.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152  -18.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358  -17.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027  -18.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138  -18.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261  -18.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503  -18.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343  -17.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
  1 12  1  0  0  0  0 
  5  1  1  0  0  0  0 
 12 13  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 14  1  0  0  0  0 
 12 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
  3 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 23 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
  7 10  1  0  0  0  0 
  5  6  2  0  0  0  0 
M  END

><pIC50 value against TTDS00041>
6.65757731917779

><pIC50 value against TTDS00112>
5.09691001300806

$$$$

  CDK    9/16/09,9:55

 16 17  0  0  0  0  0  0  0  0999 V2000
   16.4708   -3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4695   -4.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1825   -4.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9018   -4.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8986   -3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1805   -2.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1716   -2.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8367   -1.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5781   -0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7531   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5020   -1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0599   -0.0643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7545   -4.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0377   -4.8903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3443   -3.7682    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1637   -5.2003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  2  3  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11  7  1  0  0  0  0 
  6  7  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
  2 13  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00041>
5.23657200643706

><pIC50 value against TTDS00112>
6.1249387366083

$$$$

          11280714462D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    4.5542   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -5.0625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2667   -7.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2875   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -6.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  8  2  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 10  1  0     0  0
 18 10  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
  9 11  1  0     0  0
  6  4  2  0     0  0
 22 23  2  0     0  0
M  END

><pIC50 value against TTDS00041>
8.15490195998574

><pIC50 value against TTDS00112>
5.30102999566398

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    1.8667   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -2.5667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7250   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -2.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8 10  1  0     0  0
  9  2  1  0     0  0
 10  3  2  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
 13 12  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 18  1  0     0  0
  9  8  2  0     0  0
 13 11  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5.88605664769316

><pIC50 value against TTDS00112>
7.06550154875643

$$$$

          11280715002D 1   1.00000     0.00000     0

 21 22  0     0  0            999 V2000
    2.3667   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -4.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11 14  1  0     0  0
 12  9  2  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17  3  1  0     0  0
 18  2  1  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
 21 17  1  0     0  0
  8  6  2  0     0  0
 15 11  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5

><pIC50 value against TTDS00112>
6

$$$$

  SciTegic12111209592D

 25 27  0  0  0  0            999 V2000
    0.6375   -2.8667    0.0000 N   0  0
    1.0625   -3.4375    0.0000 C   0  0
    0.6417   -4.0167    0.0000 C   0  0
   -0.0333   -3.0917    0.0000 C   0  0
   -0.0333   -3.8000    0.0000 C   0  0
    0.6292   -2.1542    0.0000 C   0  0
    0.6375   -4.7250    0.0000 C   0  0
   -0.6458   -2.7375    0.0000 C   0  0
    1.2417   -1.7917    0.0000 C   0  0
    1.2500   -5.0792    0.0000 C   0  0
   -0.6458   -4.1542    0.0000 C   0  0
    0.0125   -1.8042    0.0000 O   0  0
    1.2417   -5.7917    0.0000 O   0  0
    1.8542   -2.1417    0.0000 C   0  0
    1.2292   -1.0917    0.0000 C   0  0
    1.7667   -3.4292    0.0000 C   0  0
   -1.2583   -3.8042    0.0000 C   0  0
   -1.2583   -3.0917    0.0000 C   0  0
    2.4542   -1.0750    0.0000 C   0  0
    1.8667   -4.7375    0.0000 O   0  0
    1.8375   -0.7292    0.0000 C   0  0
    2.4667   -1.7792    0.0000 C   0  0
    3.0667   -0.7125    0.0000 Cl  0  0
   -1.8708   -4.1542    0.0000 O   0  0
   -2.4875   -3.8042    0.0000 C   0  0
  2  1  1  0
  3  2  2  0
  4  1  1  0
  5  4  1  0
  6  1  1  0
  7  3  1  0
  8  4  2  0
  9  6  1  0
 10  7  1  0
 11  5  2  0
 12  6  2  0
 13 10  2  0
 14  9  2  0
 15  9  1  0
 16  2  1  0
 17 18  2  0
 18  8  1  0
 19 21  1  0
 20 10  1  0
 21 15  2  0
 22 14  1  0
 23 19  1  0
 24 17  1  0
 25 24  1  0
  5  3  1  0
 22 19  2  0
 11 17  1  0
M  END

><pIC50 value against TTDS00041>
8.22914798835786

><pIC50 value against TTDS00112>
5.15490195998574

$$$$

          11290715122D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -3.7434  -14.6613    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3239  -15.3743    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4984  -15.3670    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0912  -14.6470    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5154  -13.9330    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3394  -13.9439    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2662  -14.6383    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6545  -15.1884    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0602  -14.7763    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1109  -13.9692    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9313  -13.8826    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7782  -15.1825    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3443  -13.1684    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9293  -12.4541    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3416  -11.7404    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1675  -11.7405    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5793  -12.4602    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1646  -13.1710    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4889  -14.7636    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9333  -17.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2167  -16.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5051  -17.2246    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5039  -18.0509    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2205  -18.4634    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9384  -18.0496    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6453  -17.6369    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2071  -15.1697    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2119  -15.9948    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292  -16.4008    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6409  -15.9818    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6308  -15.1526    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9129  -14.7504    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3400  -14.7312    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6446  -18.4619    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5683  -14.6691    0.0000 F   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  4  5  1  0     0  0
 12 19  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  7  1  0     0  0
  5  6  2  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 20 26  1  0     0  0
  6  1  1  0     0  0
 19 27  1  0     0  0
 11 13  1  0     0  0
 27 28  2  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
  4  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 31 33  1  0     0  0
 29 20  1  0     0  0
 15 16  2  0     0  0
 26 34  1  0     0  0
  3  4  2  0     0  0
  1 35  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.01772876696043

><pIC50 value against TTDS00112>
6.31875876262441

$$$$

          11280715002D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
    1.8667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -4.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  4  1  0     0  0
 10  9  2  0     0  0
 11  1  1  0     0  0
 12 10  1  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 12  1  0     0  0
 18 15  2  0     0  0
 19 18  1  0     0  0
  8  6  2  0     0  0
 16 19  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5.95860731484178

><pIC50 value against TTDS00112>
7

$$$$

          11280714462D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
    4.5542   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -6.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -5.0625    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4167   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -7.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2875   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -4.8875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6917   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1250   -4.0625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.9542   -4.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -7.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14  8  2  0     0  0
 15 13  1  0     0  0
 16  9  1  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19 11  1  0     0  0
 20 11  1  0     0  0
 21 13  1  0     0  0
 22 13  1  0     0  0
  9 12  1  0     0  0
  6  5  2  0     0  0
M  END

><pIC50 value against TTDS00041>
7

><pIC50 value against TTDS00112>
5.09691001300806

$$$$

          11280715212D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    2.1875   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9000   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -0.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1292   -1.9417    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9000   -3.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9167   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  7  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  9  1  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  9  2  0     0  0
 15 11  1  0     0  0
 16  8  2  0     0  0
 17 14  1  0     0  0
 18 10  1  0     0  0
 19 10  1  0     0  0
 20 12  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 10 13  1  0     0  0
  4  6  2  0     0  0
 15 17  2  0     0  0
M  END

><pIC50 value against TTDS00041>
7.42021640338319

><pIC50 value against TTDS00112>
5

$$$$

  CDK    6/4/10,11:42

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6590  -28.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3759  -28.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3736  -27.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581  -26.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0868  -26.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8026  -27.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0841  -25.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5157  -26.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2315  -27.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6583  -29.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9435  -29.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3724  -29.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526  -30.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9441  -28.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9412  -27.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1565  -26.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6742  -27.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1611  -28.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5617  -26.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5672  -26.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4 15  1  0  0  0  0 
  1 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 11  1  0  0  0  0 
  3  5  1  0  0  0  0 
 10 12  1  0  0  0  0 
 14  1  1  0  0  0  0 
 10 13  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
  3  4  2  0  0  0  0 
 16 19  1  0  0  0  0 
  8  9  1  0  0  0  0 
 16 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00041>
7.02227639471115

><pIC50 value against TTDS00112>
5.07058107428571

$$$$

          11280715002D 1   1.00000     0.00000     0

 17 18  0     0  0            999 V2000
    1.8667   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -2.5375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7250   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5750   -0.4000    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1542   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  6  1  0     0  0
  5  4  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8 10  2  0     0  0
  9  2  2  0     0  0
 10  3  1  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15  1  1  0     0  0
 16  3  1  0     0  0
 17 16  1  0     0  0
  8  9  1  0     0  0
 13 11  2  0     0  0
M  END

><pIC50 value against TTDS00041>
5

><pIC50 value against TTDS00112>
6

$$$$

  SciTegic02131210002D

 22 24  0  0  0  0            999 V2000
    1.9049   -6.7212    0.0000 S   0  0
    2.3989   -6.0571    0.0000 N   0  0
    1.9228   -5.3825    0.0000 S   0  0
    1.1337   -5.6276    0.0000 C   0  0
    1.1255   -6.4526    0.0000 C   0  0
    0.4261   -5.2050    0.0000 C   0  0
   -0.2938   -5.6115    0.0000 C   0  0
   -0.3020   -6.4365    0.0000 C   0  0
    0.4055   -6.8549    0.0000 C   0  0
    2.3364   -4.6707    0.0000 C   0  0
    1.9288   -3.9569    0.0000 C   0  0
    2.3433   -3.2410    0.0000 C   0  0
    3.1683   -3.2440    0.0000 C   0  0
    3.5792   -3.9629    0.0000 C   0  0
    3.1615   -4.6737    0.0000 C   0  0
    2.6167   -7.1396    0.0000 O   0  0
    1.5606   -7.4688    0.0000 O   0  0
   -1.0248   -6.8419    0.0000 N   0  3
   -1.0332   -7.6670    0.0000 O   0  0
   -1.7350   -6.4221    0.0000 O   0  5
    4.4088   -2.5312    0.0000 C   0  0
    3.5838   -2.5312    0.0000 O   0  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  4  6  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  3 10  1  0
  1 16  2  0
  1 17  2  0
 13 22  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
 18 19  2  0
 18 20  1  0
  8 18  1  0
 22 21  1  0
M  CHG  2  18   1  20  -1
M  END

><pIC50 value against TTDS00041>
6.05551732784983

><pIC50 value against TTDS00112>
6.45593195564972

$$$$

  SciTegic02131210002D

 24 26  0  0  0  0            999 V2000
    1.9049   -6.7212    0.0000 S   0  0
    2.3989   -6.0571    0.0000 N   0  0
    1.9228   -5.3825    0.0000 S   0  0
    1.1337   -5.6276    0.0000 C   0  0
    1.1255   -6.4526    0.0000 C   0  0
    0.4261   -5.2050    0.0000 C   0  0
   -0.2938   -5.6115    0.0000 C   0  0
   -0.3020   -6.4365    0.0000 C   0  0
    0.4055   -6.8549    0.0000 C   0  0
    2.3364   -4.6707    0.0000 C   0  0
    1.9288   -3.9569    0.0000 C   0  0
    2.3433   -3.2410    0.0000 C   0  0
    3.1683   -3.2440    0.0000 C   0  0
    3.5792   -3.9629    0.0000 C   0  0
    3.1615   -4.6737    0.0000 C   0  0
    2.6167   -7.1396    0.0000 O   0  0
    1.5606   -7.4688    0.0000 O   0  0
   -1.0248   -6.8419    0.0000 N   0  3
   -1.0332   -7.6670    0.0000 O   0  0
   -1.7350   -6.4221    0.0000 O   0  5
    4.4088   -2.5312    0.0000 C   0  0
    3.1713   -1.8167    0.0000 C   0  0
    3.5838   -2.5312    0.0000 C   0  0
    3.9963   -1.8167    0.0000 C   0  0
  4  5  1  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  5  9  2  0
  4  6  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
  3 10  1  0
  1 16  2  0
  1 17  2  0
 13 23  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
 18 19  2  0
 18 20  1  0
  8 18  1  0
 23 21  1  0
 23 22  1  0
 23 24  1  0
M  CHG  2  18   1  20  -1
M  END

><pIC50 value against TTDS00041>
6.56863623584101

><pIC50 value against TTDS00112>
6.52287874528034

$$$$

          11280715002D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    1.6417   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3625   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11  5  1  0     0  0
 12 13  2  0     0  0
 13 15  1  0     0  0
 14  1  1  0     0  0
 15 11  2  0     0  0
 16  2  1  0     0  0
 17  3  1  0     0  0
 18  9  1  0     0  0
 19 12  1  0     0  0
 20 18  2  0     0  0
 21 19  2  0     0  0
  8  6  2  0     0  0
  9 12  1  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDS00041>
5

><pIC50 value against TTDS00112>
6

$$$$

          11280715002D 1   1.00000     0.00000     0

 18 19  0     0  0            999 V2000
    2.3667   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -4.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6542   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  3  2  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11 15  2  0     0  0
 12 11  1  0     0  0
 13  9  1  0     0  0
 14  9  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17  3  1  0     0  0
 18  2  1  0     0  0
  8  6  2  0     0  0
 16 11  1  0     0  0
M  END

><pIC50 value against TTDS00041>
5.88605664769316

><pIC50 value against TTDS00112>
6.92081875395237

$$$$

          11280715002D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
    2.3667   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.0875    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2292   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5  4  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9  3  2  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  4  2  0     0  0
 13 12  1  0     0  0
 14  1  1  0     0  0
 15  3  1  0     0  0
 16  2  1  0     0  0
 10  8  2  0     0  0
 13 11  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.10790539730952

><pIC50 value against TTDS00112>
7.26760624017703

$$$$

          11280714442D 1   1.00000     0.00000     0

 23 24  0     0  0            999 V2000
    1.1042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5792   -2.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6625   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5792   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  9  1  0     0  0
  7  2  1  0     0  0
  8  3  2  0     0  0
  9  8  1  0     0  0
 10  6  2  0     0  0
 11 14  1  0     0  0
 12  1  1  0     0  0
 13 10  1  0     0  0
 14 13  2  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 23  1  0     0  0
 22 13  1  0     0  0
 23 22  2  0     0  0
  7  9  2  0     0  0
 11 21  2  0     0  0
M  END

><pIC50 value against TTDS00041>
6.58502665202918

><pIC50 value against TTDS00112>
5.76955107862173

$$$$

  Mrv0541 04051115152D          

 27 30  0  0  0  0            999 V2000
   -0.2266   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -0.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237    1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    2.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -0.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -1.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5382   -3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -3.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5237   -2.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5583   -0.7549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
 13  3  1  0  0  0  0
 14  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  6  1  0  0  0  0
 21  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  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 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

><pIC50 value against TTDS00041>
6.79588001734407

><pIC50 value against TTDS00112>
6.67778070526608

$$$$

          11290715122D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
   -3.3767    0.1179    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9572   -0.5951    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1318   -0.5878    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7245    0.1321    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1487    0.8461    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9728    0.8353    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8995    0.1409    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.2879   -0.4092    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4269    0.0029    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2558    0.8100    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5646    0.8966    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1449   -0.4034    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9776    1.6108    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5626    2.3251    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9749    3.0388    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8008    3.0387    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2126    2.3189    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7980    1.6082    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8556    0.0155    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3000   -2.4458    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5833   -2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8717   -2.4454    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8705   -3.2717    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5872   -3.6842    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3051   -3.2704    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0120   -2.8578    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5738   -0.3905    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5785   -1.2156    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2958   -1.6216    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0076   -1.2027    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9975   -0.3734    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2796    0.0288    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7067    0.0480    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0112   -3.6828    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2017    0.1100    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6210    0.8205    0.0000 C   0  0  3  0  0  0           0  0  0
   -5.0417    1.5375    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.3320    0.4021    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.9067    1.2335    0.0000 F   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
 12 19  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11  7  1  0     0  0
  5  6  2  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  9 12  1  0     0  0
 20 26  1  0     0  0
  6  1  1  0     0  0
 19 27  1  0     0  0
 11 13  1  0     0  0
 27 28  2  0     0  0
  1  2  2  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 29 30  2  0     0  0
  4  7  1  0     0  0
 30 31  1  0     0  0
 14 15  1  0     0  0
 31 32  2  0     0  0
 32 27  1  0     0  0
  7  8  1  0     0  0
 31 33  1  0     0  0
 29 20  1  0     0  0
 15 16  2  0     0  0
 26 34  1  0     0  0
  3  4  2  0     0  0
  1 35  1  0     0  0
 16 17  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 17 18  2  0     0  0
 36 38  1  0     0  0
 18 13  1  0     0  0
 36 39  1  0     0  0
M  END

><pIC50 value against TTDS00041>
6.08618614761628

><pIC50 value against TTDS00112>
6.07058107428571

$$$$

  CDK    9/16/09,9:58

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.7777   -0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7766   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914   -1.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2078   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050   -0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632    0.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618   -1.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9156    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6706   -0.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2203    0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8051    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9988    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0411    0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3795   -0.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2003   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5387   -1.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3595   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6979   -2.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  1  7  1  0  0  0  0 
 12 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  2  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 10 11  1  0  0  0  0 
 19 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00041>
5.07572071393812

><pIC50 value against TTDS00112>
5.58502665202918

$$$$
