
  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.2444    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2432   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6712   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526   -0.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4509    0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7397    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993    2.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8165    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2156   -0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0405   -0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0584    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2888   -0.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6913   -0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4414   -1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0182   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7909   -1.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9668   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7539    2.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8567    2.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    0.8240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00007>
6.82390874094432

><pIC50 value against TTDC00161>
5.80493100353141

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00007>
7.79588001734407

><pIC50 value against TTDC00161>
6.56863623584101

$$$$

  SciTegic01161211242D

 31 33  0  0  0  0            999 V2000
    0.8494   -5.5465    0.0000 Cl  0  0
    6.3284   -5.2953    0.0000 C   0  0
    7.1952   -5.7940    0.0000 O   0  0
    8.0605   -5.2928    0.0000 C   0  0
    8.9284   -5.7905    0.0000 C   0  0
    9.7976   -5.2928    0.0000 C   0  0
   10.6643   -5.7917    0.0000 C   0  0
   10.6642   -6.7917    0.0000 N   0  0
   11.5302   -7.2917    0.0000 C   0  0
   11.5315   -8.2918    0.0000 C   0  0
   12.3954   -8.7956    0.0000 C   0  0
   13.2667   -8.2943    0.0000 C   0  0
   14.1304   -8.7982    0.0000 Br  0  0
   13.2741   -7.2892    0.0000 C   0  0
   12.4015   -6.7905    0.0000 C   0  0
   12.4000   -5.7905    0.0000 F   0  0
   11.5353   -5.2905    0.0000 N   0  0
   11.5340   -4.2849    0.0000 C   0  0
   10.6617   -3.7805    0.0000 N   0  0
    9.7963   -4.2872    0.0000 C   0  0
    8.9284   -3.7793    0.0000 C   0  0
    8.0605   -4.2872    0.0000 C   0  0
    7.1930   -3.7897    0.0000 O   0  0
    6.3284   -4.2922    0.0000 C   0  0
    5.4609   -3.7948    0.0000 C   0  0
    4.5978   -4.2999    0.0000 C   0  0
    3.7258   -3.7998    0.0000 C   0  0
    3.7169   -2.7947    0.0000 N   0  0
    2.8494   -2.2973    0.0000 C   0  0
    4.5889   -2.2947    0.0000 C   0  0
    5.4609   -2.7948    0.0000 C   0  0
  2  3  1  0
  3  4  1  0
  4 22  2  0
  4  5  1  0
  5  6  2  0
  6 20  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 15  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
  7 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 31  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00007>
7.22184874961636

><pIC50 value against TTDC00161>
5.60205999132796

$$$$

  SciTegic01161211252D

 35 41  0  0  0  0            999 V2000
    0.5134   -8.4673    0.0000 C   0  0
    0.0918   -9.1716    0.0000 C   0  0
    0.4867   -9.8911    0.0000 C   0  0
    1.3116   -9.9066    0.0000 C   0  0
   -1.1402   -8.4596    0.0000 C   0  0
   -0.7327   -9.1794    0.0000 C   0  0
   -5.4958   -7.4875    0.0000 C   0  0
   -5.4958   -8.3125    0.0000 C   0  0
   -4.7838   -8.7208    0.0000 O   0  0
   -4.0718   -8.3125    0.0000 C   0  0
   -4.0718   -7.4875    0.0000 C   0  0
   -4.7838   -7.0708    0.0000 C   0  0
   -3.3579   -8.7260    0.0000 C   0  0
   -3.3623   -9.5511    0.0000 C   0  0
   -2.6493   -9.9645    0.0000 C   0  0
   -2.6483   -8.3140    0.0000 C   0  0
   -1.9347   -8.7237    0.0000 C   0  0
   -1.9299   -9.5575    0.0000 C   0  0
   -1.1351   -9.8102    0.0000 N   0  0
    1.8933   -7.8753    0.0000 C   0  0
    1.3346   -8.4833    0.0000 C   0  0
    1.7415   -9.2025    0.0000 C   0  0
    2.5512   -9.0363    0.0000 N   0  0
    2.6419   -8.2149    0.0000 N   0  0
    3.3589   -7.8068    0.0000 C   0  0
   -0.7214   -7.7482    0.0000 C   0  0
    0.1039   -7.7586    0.0000 C   0  0
    0.3689   -6.9768    0.0000 C   0  0
   -0.2928   -6.4832    0.0000 N   0  0
   -0.9665   -6.9600    0.0000 C   0  0
    1.1567   -6.7318    0.0000 O   0  0
   -0.7182  -10.5221    0.0000 C   0  0
   -1.1263  -11.2391    0.0000 C   0  0
   -0.7094  -11.9510    0.0000 C   0  0
   -1.1175  -12.6680    0.0000 C   0  0
 15 18  2  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
  7  8  1  0
  1  2  2  0
  2  3  1  0
 18 19  1  0
 19  6  1  0
  5 17  1  0
 21 22  1  0
  3  4  1  0
  4 22  1  0
 26  5  1  0
  7 12  1  0
 20 21  2  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  8  9  1  0
 24 25  1  0
 26 27  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 21  1  1  0
 10 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
  5  6  2  0
 28 31  2  0
 13 14  2  0
 19 32  1  0
  6  2  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00007>
7.55284196865778

><pIC50 value against TTDC00161>
8

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.1745   -6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -7.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -5.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -6.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -7.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -7.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -6.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -6.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -5.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -5.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -4.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -4.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -6.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966   -7.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -7.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -6.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -6.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -8.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -8.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -8.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -8.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -4.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622   -4.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -5.8562    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00007>
7.15864052954515

><pIC50 value against TTDC00161>
5.40219515759571

$$$$

          11290715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00007>
8.69897000433602

><pIC50 value against TTDC00161>
5.33724216831843

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00007>
7.42021640338319

><pIC50 value against TTDC00161>
6

$$$$

          11290715552D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00007>
8.52287874528034

><pIC50 value against TTDC00161>
5.09151498112135

$$$$

  SciTegic01061111512D

 32 35  0  0  0  0            999 V2000
    7.5015  -15.6275    0.0000 N   0  0
    8.2185  -15.2139    0.0000 C   0  0
    8.2156  -14.3827    0.0000 N   0  0
    7.4997  -13.9732    0.0000 C   0  0
    7.4972  -13.1476    0.0000 O   0  0
    6.7861  -15.2143    0.0000 C   0  0
    6.7828  -14.3894    0.0000 C   0  0
    5.9971  -14.1376    0.0000 N   0  0
    5.5149  -14.8070    0.0000 C   0  0
    6.0025  -15.4724    0.0000 C   0  0
    5.7388  -13.3534    0.0000 C   0  0
    8.2110  -12.7327    0.0000 C   0  0
    8.9252  -13.1457    0.0000 C   0  0
    9.6384  -12.7315    0.0000 C   0  0
    9.6364  -11.9049    0.0000 C   0  0
    8.9151  -11.4944    0.0000 C   0  0
    8.2048  -11.9110    0.0000 C   0  0
   10.3497  -11.4890    0.0000 N   0  0
   11.0665  -11.8987    0.0000 C   0  0
   11.0700  -12.7244    0.0000 O   0  0
   11.7797  -11.4829    0.0000 N   0  0
   12.4966  -11.8926    0.0000 C   0  0
   12.4982  -12.7153    0.0000 C   0  0
   13.2141  -13.1250    0.0000 C   0  0
   13.9283  -12.7090    0.0000 C   0  0
   13.9221  -11.8791    0.0000 C   0  0
   13.2055  -11.4732    0.0000 C   0  0
   13.2172  -13.9506    0.0000 C   0  0
   13.2230  -14.7041    0.0000 F   0  0
   12.5535  -14.5006    0.0000 F   0  0
   13.8911  -14.4955    0.0000 F   0  0
    8.9097  -10.6687    0.0000 F   0  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
 17 12  1  0
  4  7  1  0
 15 18  1  0
  7  8  1  0
 18 19  1  0
  8  9  1  0
 19 20  2  0
  9 10  2  0
 19 21  1  0
 10  6  1  0
 21 22  1  0
  1  2  2  0
 22 23  2  0
  8 11  1  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5 12  1  0
 25 26  1  0
  6  7  2  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 24 28  1  0
  6  1  1  0
 13 14  1  0
  2  3  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 14 15  2  0
 16 32  1  0
M  END

><pIC50 value against TTDS00007>
7.82390874094432

><pIC50 value against TTDC00161>
7.69897000433602

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.0462   -6.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0449   -7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7579   -7.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559   -5.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4740   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744   -7.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2612   -7.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7450   -6.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2596   -6.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249   -5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5497   -5.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821   -4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043   -4.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4517   -4.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497   -6.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6219   -6.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215   -7.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8474   -7.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2720   -6.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8698   -6.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969   -6.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4999   -7.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2485   -8.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295   -8.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964   -8.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7715   -8.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5605   -4.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601   -4.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335   -5.9265    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00007>
7.14026143380285

><pIC50 value against TTDC00161>
5.62580174207092

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00007>
8.52287874528034

><pIC50 value against TTDC00161>
6.76955107862173

$$$$

  SciTegic01091216402D

 43 45  0  0  0  0            999 V2000
   10.1819  -15.7291    0.0000 C   0  0
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   10.8938  -15.3164    0.0000 C   0  0
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   12.3271  -16.9674    0.0000 N   0  0
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   14.4652  -15.7268    0.0000 N   0  0
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   15.8950  -16.5511    0.0000 C   0  0
   16.6099  -16.9628    0.0000 O   0  0
   15.8941  -15.7261    0.0000 N   0  0
   16.6081  -15.3128    0.0000 C   0  0
   17.3224  -15.7271    0.0000 C   0  0
   18.0359  -15.3146    0.0000 C   0  0
   18.0355  -14.4887    0.0000 C   0  0
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   16.6049  -14.4921    0.0000 C   0  0
   18.7506  -15.7266    0.0000 O   0  0
   19.4649  -15.3137    0.0000 C   0  0
   15.8887  -14.0827    0.0000 Cl  0  0
   17.3218  -16.5521    0.0000 Cl  0  0
   15.1818  -17.7894    0.0000 C   0  0
    7.3279  -13.2433    0.0000 C   0  0
   17.3117  -13.2521    0.0000 O   0  0
   18.0243  -12.8363    0.0000 C   0  0
   13.7204  -12.5362    0.0000 P   0  0
   14.4349  -12.1237    0.0000 O   0  0
   13.0060  -12.1237    0.0000 O   0  0
   13.3038  -13.2488    0.0000 O   0  0
   14.1288  -13.2488    0.0000 O   0  0
  2  3  1  0
 18 19  1  0
  5  6  2  0
 19 20  2  0
 20 15  1  0
  7 12  1  0
 17 21  1  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 22 23  2  0
 10 11  1  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
  1  7  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
  7  8  1  0
 28 29  1  0
  4 14  1  0
 29 30  2  0
 30 25  1  0
  1  2  2  0
 27 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 30 33  1  0
 15 16  2  0
 26 34  1  0
 21 35  1  0
 16 17  1  0
 13 36  1  0
  4  5  1  0
 29 37  1  0
 17 18  2  0
 37 38  1  0
 39 41  1  0
 39 40  2  0
 39 42  1  0
 39 43  1  0
M  END

><pIC50 value against TTDS00007>
5.82102305270683

><pIC50 value against TTDC00161>
5.68803433963163

$$$$

  SciTegic11081110012D

 42 45  0  0  0  0            999 V2000
   15.3027   -2.7583    0.0000 C   0  0
   15.3016   -3.5857    0.0000 C   0  0
   16.0164   -3.9985    0.0000 C   0  0
   16.7328   -3.5852    0.0000 C   0  0
   16.7300   -2.7547    0.0000 C   0  0
   16.0146   -2.3455    0.0000 C   0  0
   14.5798   -2.3293    0.0000 C   0  0
   16.0135   -1.5192    0.0000 C   0  0
   16.0154   -0.6952    0.0000 C   0  0
   16.0173    0.1298    0.0000 C   0  0
   17.4480   -3.9966    0.0000 C   0  0
   17.4492   -4.8216    0.0000 O   0  0
   18.1618   -3.5829    0.0000 N   0  0
   18.8769   -3.9943    0.0000 C   0  0
   18.8735   -4.8178    0.0000 C   0  0
   19.5878   -5.2291    0.0000 C   0  0
   20.3026   -4.8154    0.0000 C   0  0
   20.2986   -3.9861    0.0000 C   0  0
   19.5838   -3.5785    0.0000 C   0  0
   19.5887   -6.0541    0.0000 C   0  0
   18.8747   -6.4673    0.0000 F   0  0
   20.3036   -6.4658    0.0000 F   0  0
   19.5833   -6.8750    0.0000 F   0  0
   21.0183   -5.2258    0.0000 C   0  0
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   22.4430   -5.2245    0.0000 C   0  0
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   23.1560   -3.9881    0.0000 N   0  0
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   14.3044    1.9898    0.0000 O   0  0
   24.5850   -3.9894    0.0000 C   0  0
   25.2998   -3.5775    0.0000 O   0  0
   14.9789    3.4956    0.0000 C   0  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
  4 11  1  0
 20 23  1  0
  5  6  2  0
 17 24  1  0
 11 12  2  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 15  2  0
 28 31  1  0
 10 32  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 10  1  0
 35 36  1  0
 17 18  1  0
 34 37  1  0
  8  9  3  0
 37 38  1  0
 18 19  2  0
 37 39  2  0
 19 14  1  0
 31 40  1  0
  4  5  1  0
 40 41  1  0
 16 20  1  0
 38 42  1  0
M  END

><pIC50 value against TTDS00007>
8.2839966563652

><pIC50 value against TTDC00161>
8.65757731917779

$$$$

  SciTegic01161211252D

 22 25  0  0  0  0            999 V2000
    4.3861  -14.9412    0.0000 N   0  0
    4.3861  -15.7708    0.0000 C   0  0
    5.1006  -16.1833    0.0000 N   0  0
    5.1006  -14.5242    0.0000 C   0  0
    5.8196  -14.9412    0.0000 C   0  0
    5.8242  -15.7718    0.0000 C   0  0
    6.6155  -16.0241    0.0000 S   0  0
    7.1001  -15.3495    0.0000 C   0  0
    6.6081  -14.6803    0.0000 N   0  0
    7.9248  -15.3441    0.0000 C   0  0
    8.4134  -16.0089    0.0000 N   0  0
    9.1966  -15.7496    0.0000 C   0  0
    9.1921  -14.9245    0.0000 N   0  0
    8.4061  -14.6740    0.0000 C   0  0
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    5.0995  -13.6992    0.0000 N   0  0
    8.0037  -13.9596    0.0000 C   0  0
    8.4262  -13.2497    0.0000 C   0  0
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    6.7763  -13.2357    0.0000 C   0  0
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  5  6  2  0
  1  2  1  0
  1  4  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
  8 10  1  0
  2  3  2  0
 11 15  1  0
  3  6  1  0
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 17 18  2  0
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 18 19  1  0
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 19 20  2  0
 10 11  1  0
 20 21  1  0
  5  4  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
M  END

><pIC50 value against TTDS00007>
5.35654732351381

><pIC50 value against TTDC00161>
5.56863623584101

$$$$

  SciTegic01161211252D

 35 41  0  0  0  0            999 V2000
    0.6634  -14.1173    0.0000 C   0  0
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   -4.6338  -14.3708    0.0000 O   0  0
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    1.3067  -12.3818    0.0000 O   0  0
   -0.5768  -16.1771    0.0000 C   0  0
   -0.9935  -16.8891    0.0000 C   0  0
   -1.8185  -16.8843    0.0000 C   0  0
   -0.5852  -17.6060    0.0000 C   0  0
  1 27  1  0
 17 16  2  0
 16 13  1  0
 17 18  1  0
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  1  2  2  0
  2  3  1  0
 18 19  1  0
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 21 22  1  0
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 20 21  2  0
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 32 33  1  0
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 33 35  1  0
M  END

><pIC50 value against TTDS00007>
7.79588001734407

><pIC50 value against TTDC00161>
8.52287874528034

$$$$

  Mrv0541 04051115152D          

 35 39  0  0  0  0            999 V2000
    0.4677   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2468   -2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -3.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -2.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -1.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0400    0.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1047   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5336   -0.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8191   -0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481    1.0671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0  0  0  0
 31 32  1  0  0  0  0
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 14 15  1  0  0  0  0
 28 27  1  0  0  0  0
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  9 10  1  0  0  0  0
 26 27  1  0  0  0  0
 26 35  2  0  0  0  0
 12 17  2  0  0  0  0
 10 26  1  0  0  0  0
  7  8  1  0  0  0  0
 29 30  1  0  0  0  0
 10  4  2  0  0  0  0
  7  3  2  0  0  0  0
 14 21  2  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
 12 11  1  0  0  0  0
  1  2  2  0  0  0  0
 13 18  2  0  0  0  0
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  1 11  1  0  0  0  0
 20 24  1  0  0  0  0
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 18 19  1  0  0  0  0
 25 24  1  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00007>
9.30102999566398

><pIC50 value against TTDC00161>
6.23657200643706

$$$$

          11280715532D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.4662  -17.0136    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4652  -17.8409    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1802  -18.2519    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.8940  -17.8364    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6800  -18.0905    0.0000 S   0  0  0  0  0  0           0  0  0
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    4.3824  -15.3610    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.7592  -12.6604    0.0000 N   0  0  0  0  0  0           0  0  0
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    9.1758  -12.1449    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.4726  -13.5407    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0524  -14.1199    0.0000 F   0  0  0  0  0  0           0  0  0
    8.8734  -14.1103    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0769  -12.9805    0.0000 F   0  0  0  0  0  0           0  0  0
  3  7  2  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  6  4  2  0     0  0
 14 17  1  0     0  0
  4  1  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  6  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  4  5  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  6  7  1  0     0  0
 23 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 27 29  1  0     0  0
 13 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.4089353929735

><pIC50 value against TTDC00161>
7.55284196865778

$$$$

  Mrv0541 04051115152D          

 39 43  0  0  0  0            999 V2000
   -0.1975   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -0.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    0.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -1.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5169    2.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    4.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    4.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    4.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459    5.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169    5.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  8  5  1  0  0  0  0
  6  7  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 15 14  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 19 18  1  0  0  0  0
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 27 30  1  0  0  0  0
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 32 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 39 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00007>
6.60205999132796

><pIC50 value against TTDC00161>
7.60205999132796

$$$$

  SciTegic01161211252D

 38 42  0  0  0  0            999 V2000
   -0.6656   -9.5899    0.0000 C   0  0
   -0.6676   -8.7624    0.0000 C   0  0
    0.0498   -8.3516    0.0000 C   0  0
    0.7644   -8.7588    0.0000 C   0  0
    0.7618   -9.5863    0.0000 C   0  0
    0.0492  -10.0017    0.0000 N   0  0
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   -4.4119   -9.1809    0.0000 C   0  0
   -4.0000   -8.4661    0.0000 C   0  0
   -3.1772   -8.4641    0.0000 C   0  0
   -4.4131  -10.6130    0.0000 C   0  0
   -5.2357  -10.6150    0.0000 N   0  0
   -5.6872  -11.3054    0.0000 C   0  0
   -5.6100   -9.8765    0.0000 C   0  0
   -0.3693   -6.2528    0.0000 N   0  0
    0.4582   -6.2554    0.0000 N   0  0
    0.7126   -7.0368    0.0000 C   0  0
    0.0476   -7.5242    0.0000 C   0  0
   -0.6245   -7.0400    0.0000 C   0  0
   -0.8521   -5.5878    0.0000 C   0  0
   -0.5200   -4.8345    0.0000 C   0  0
    1.4264   -7.4528    0.0000 C   0  0
    2.1438   -7.0457    0.0000 C   0  0
    2.8537   -7.4612    0.0000 C   0  0
    2.8509   -8.2886    0.0000 C   0  0
    2.1334   -8.6957    0.0000 C   0  0
    1.4235   -8.2802    0.0000 C   0  0
    3.5655   -8.7042    0.0000 N   0  0
    4.2782   -8.2971    0.0000 C   0  0
    4.9928   -8.7126    0.0000 O   0  0
    4.2858   -7.4696    0.0000 N   0  0
    5.0033   -7.0625    0.0000 C   0  0
    3.5768   -7.0523    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  8  9  2  0
  7  9  1  0
  1  7  1  0
  2  8  1  0
 10 11  1  0
 11 12  2  0
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 14 15  1  0
 10 15  2  0
 17 18  1  0
 17 19  1  0
 16 17  1  0
 12 16  1  0
  9 10  1  0
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 34 36  1  0
 36 37  1  0
 33 34  1  0
 30 33  1  0
 22 27  1  0
  3 23  1  0
 36 38  1  0
M  END

><pIC50 value against TTDS00007>
7.3767507096021

><pIC50 value against TTDC00161>
7.22914798835786

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   -3.4639   -4.3416    0.0000 C   0  0
   -3.4651   -5.1690    0.0000 C   0  0
   -2.7503   -5.5819    0.0000 C   0  0
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   -2.0367   -4.3380    0.0000 C   0  0
   -2.7521   -3.9289    0.0000 C   0  0
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   -4.1785   -3.9293    0.0000 C   0  0
   -4.1787   -3.1043    0.0000 F   0  0
   -4.8929   -4.3420    0.0000 F   0  0
   -4.8958   -3.5167    0.0000 F   0  0
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    0.8212   -5.1511    0.0000 C   0  0
    1.5363   -5.5608    0.0000 C   0  0
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    1.5287   -3.9103    0.0000 C   0  0
    2.9519   -3.9000    0.0000 C   0  0
    3.6697   -4.3090    0.0000 C   0  0
    3.6526   -2.6590    0.0000 C   0  0
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    5.1628   -2.8085    0.0000 N   0  0
    4.3750   -3.0661    0.0000 C   0  0
    4.3778   -3.8956    0.0000 N   0  0
    5.1681   -4.1479    0.0000 C   0  0
    5.6512   -3.4736    0.0000 C   0  0
    3.6436   -1.8341    0.0000 N   0  0
    2.9247   -1.4293    0.0000 C   0  0
    2.9158   -0.6044    0.0000 C   0  0
    3.6275   -0.1854    0.0000 C   0  0
    3.6189    0.6388    0.0000 C   0  0
    2.8995    1.0444    0.0000 N   0  0
    2.1872    0.6197    0.0000 C   0  0
    2.1993   -0.2031    0.0000 C   0  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
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  2  3  1  0
 21 22  2  0
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  1 11  1  0
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 23 24  2  0
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 26 27  1  0
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 11 13  1  0
  1  2  2  0
 11 14  1  0
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 23 30  1  0
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  3  4  2  0
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 33 34  1  0
 16 17  1  0
 34 35  2  0
 35 36  1  0
 17 18  2  0
 36 37  2  0
 37 32  1  0
M  END

><pIC50 value against TTDS00007>
6.1266793981846

><pIC50 value against TTDC00161>
7.17392519729917

$$$$

          11280715532D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.4239  -13.1697    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6368  -12.3712    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0094  -13.7553    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4353  -12.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0162  -12.7444    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8147  -12.5267    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0228  -11.7334    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4430  -11.1515    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6468  -11.3657    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3839  -16.7472    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3899  -17.5778    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1053  -17.9843    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0991  -16.3337    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0991  -15.5089    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8217  -16.7432    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8232  -17.5670    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6087  -17.8232    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0924  -17.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6068  -16.4876    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8587  -15.6982    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6658  -15.5321    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9218  -14.7470    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3670  -14.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5536  -14.3106    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3044  -15.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6179  -13.3443    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0657  -10.7858    0.0000 F   0  0  0  0  0  0           0  0  0
   10.3980  -13.1044    0.0000 C   0  0  0  0  0  0           0  0  0
  1  3  2  0     0  0
  2  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 16  2  0     0  0
 15 13  2  0     0  0
 13 10  1  0     0  0
 13 14  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 23 26  1  0     0  0
 26  1  1  0     0  0
  9 27  1  0     0  0
  1  2  1  0     0  0
  6 28  1  0     0  0
M  END

><pIC50 value against TTDS00007>
8

><pIC50 value against TTDC00161>
7.72124639904717

$$$$

  SciTegic01161211233D

 33 36  0  0  0  0            999 V2000
   -4.4248  -17.8438    0.0000 C   0  0
   -4.4260  -18.6715    0.0000 C   0  0
   -3.7130  -19.0843    0.0000 C   0  0
   -2.9936  -18.6709    0.0000 C   0  0
   -2.9968  -17.8399    0.0000 C   0  0
   -3.7150  -17.4310    0.0000 C   0  0
   -3.7143  -19.9094    0.0000 C   0  0
   -3.7218  -20.7315    0.0000 F   0  0
   -2.8893  -19.9139    0.0000 F   0  0
   -4.5394  -19.9080    0.0000 F   0  0
   -2.2843  -17.4237    0.0000 C   0  0
   -1.5678  -17.8327    0.0000 N   0  0
   -2.2884  -16.5988    0.0000 O   0  0
   -0.8553  -17.4167    0.0000 C   0  0
   -0.1429  -17.8284    0.0000 C   0  0
    0.5691  -17.4130    0.0000 C   0  0
    0.5654  -16.5871    0.0000 C   0  0
   -0.1562  -16.1783    0.0000 C   0  0
   -0.8652  -16.5960    0.0000 C   0  0
    1.2773  -16.1701    0.0000 C   0  0
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    1.2851  -18.6470    0.0000 C   0  0
    2.7108  -17.8180    0.0000 N   0  0
    1.9940  -17.4042    0.0000 C   0  0
    3.4248  -17.4047    0.0000 C   0  0
    1.9911  -16.5792    0.0000 O   0  0
    2.7124  -18.6440    0.0000 C   0  0
    1.9999  -19.0529    0.0000 C   0  0
    1.9988  -19.8725    0.0000 C   0  0
    2.7093  -20.2843    0.0000 N   0  0
    3.4226  -19.8703    0.0000 C   0  0
    3.4203  -19.0520    0.0000 N   0  0
    4.1382  -20.2811    0.0000 N   0  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 17 20  1  0
 21 22  1  0
  7 10  1  0
  2  3  1  0
  5 11  1  0
  5  6  2  0
 21 24  1  0
 22 28  1  0
 27 23  1  0
 23 24  1  0
 16 21  1  0
 11 12  1  0
 23 25  1  0
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 24 26  2  0
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  1  2  2  0
 27 28  2  0
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 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 31 33  1  0
M  END

><pIC50 value against TTDS00007>
6.62708799702989

><pIC50 value against TTDC00161>
6.69897000433602

$$$$

  CDK    9/16/09,9:51

 46 51  0  0  0  0  0  0  0  0999 V2000
   11.9806   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9794   -1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6924   -2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4087   -1.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4098   -1.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1257   -2.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8411   -1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8361   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1196   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1148    0.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5394    0.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2512    0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2470    1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5251    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8163    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5413   -0.7137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9586    1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6718    1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3830    1.7763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3777    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6553    3.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9470    2.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6747    0.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0887    3.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8068    2.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8109    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5280    1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2401    1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2306    2.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5129    3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2657   -0.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2642   -2.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5502   -1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1002    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9586    1.3973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351   -2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1212   -1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4060   -2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6958   -1.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9828   -2.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773   -3.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6912   -3.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104   -3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 19  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  2  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  2  0  0  0  0 
 32 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  1 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  7  8  2  0  0  0  0 
  2 35  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 12  1  0  0  0  0 
 21 37  1  0  0  0  0 
  5  4  2  0  0  0  0 
 30 38  1  0  0  0  0 
 13 18  1  0  0  0  0 
 36 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  1  0  0  0  0 
 15 19  1  0  0  0  0 
 40 41  1  0  0  0  0 
 41 42  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 41 46  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 46  1  0  0  0  0 
M  END

><pIC50 value against TTDS00007>
7.34678748622466

><pIC50 value against TTDC00161>
7.58502665202918

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.0292   -6.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7625   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -6.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -7.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000   -7.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 13  2  0     0  0
 16 12  2  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
  1 23  1  6     0  0
 20 24  1  1     0  0
 14 25  1  1     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7 17  1  0     0  0
  9 16  1  0     0  0
  5  3  1  0     0  0
  8 15  1  0     0  0
 28 35  2  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDS00007>
7.72124639904717

><pIC50 value against TTDC00161>
7.2839966563652

$$$$

  SciTegic01161211222D

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

><pIC50 value against TTDS00007>
8.69897000433602

><pIC50 value against TTDC00161>
6.14266750356873

$$$$

  SciTegic01161211222D

 41 46  0  0  0  0            999 V2000
    4.7031    1.3210    0.0000 C   0  0
    4.7020    0.4935    0.0000 C   0  0
    5.4169    0.0806    0.0000 C   0  0
    6.1333    0.4940    0.0000 C   0  0
    6.1305    1.3246    0.0000 C   0  0
    5.4151    1.7337    0.0000 C   0  0
    3.9871    0.0816    0.0000 C   0  0
    3.2729    0.4946    0.0000 F   0  0
    3.9864   -0.7435    0.0000 F   0  0
    3.7742    0.8787    0.0000 F   0  0
    6.8486    0.0826    0.0000 N   0  0
    7.5624    0.4962    0.0000 C   0  0
    7.5611    1.3213    0.0000 O   0  0
    8.2776    0.0848    0.0000 N   0  0
    8.2789   -0.7403    0.0000 C   0  0
    8.9914    0.4985    0.0000 C   0  0
    9.7066    0.0871    0.0000 C   0  0
    9.7944   -0.7314    0.0000 C   0  0
   10.6018   -0.9017    0.0000 C   0  0
   11.0132   -0.1864    0.0000 C   0  0
   10.4601    0.4257    0.0000 S   0  0
   11.8335   -0.0938    0.0000 C   0  0
   13.0522    0.4512    0.0000 N   0  0
   12.2448    0.6214    0.0000 N   0  0
   13.1398   -0.3692    0.0000 C   0  0
   12.3896   -0.7068    0.0000 C   0  0
   12.4788   -1.5246    0.0000 C   0  0
   13.6925   -0.9784    0.0000 C   0  0
   13.2834   -1.6891    0.0000 C   0  0
   13.6943   -2.3968    0.0000 C   0  0
   14.5142   -2.3949    0.0000 C   0  0
   14.9215   -1.6793    0.0000 C   0  0
   14.5083   -0.9747    0.0000 C   0  0
   15.7465   -1.6740    0.0000 C   0  0
   16.1544   -0.9569    0.0000 N   0  0
   16.9776   -0.9570    0.0000 C   0  0
   17.3854   -0.2439    0.0000 C   0  0
   16.9719    0.4703    0.0000 N   0  0
   16.1458    0.4670    0.0000 C   0  0
   15.7334   -0.2506    0.0000 C   0  0
   17.3825    1.1860    0.0000 C   0  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 22 26  2  0
  2  3  1  0
  4 11  1  0
  5  6  2  0
 25 23  2  0
 23 24  1  0
 24 22  1  0
 20 22  1  0
 25 26  1  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 26 27  1  0
 27 29  1  0
 28 25  1  0
  1  2  2  0
 12 14  1  0
 28 29  2  0
  2  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
 14 16  1  0
 32 33  2  0
 33 28  1  0
  7  8  1  0
 32 34  1  0
 16 17  1  0
 34 35  1  0
 35 36  1  0
 17 18  2  0
  7  9  1  0
  4  5  1  0
  7 10  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 18 19  1  0
 38 41  1  0
M  END

><pIC50 value against TTDS00007>
7.85387196432176

><pIC50 value against TTDC00161>
6.58670023591875

$$$$

  CDK    9/16/09,9:50

 23 26  0  0  0  0  0  0  0  0999 V2000
   -4.0578  -18.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8499  -19.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8868  -19.8782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5994  -19.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160  -20.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603  -20.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660  -20.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309  -19.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290  -19.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847  -19.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606  -19.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0444  -19.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7723  -19.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847  -18.5416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767  -18.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481  -18.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893  -19.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478  -21.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449  -21.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274  -22.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146  -21.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236  -21.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415  -20.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3  5  1  0  0  0  0 
 13 14  2  0  0  0  0 
  5  6  2  0  0  0  0 
 14 15  1  0  0  0  0 
  6  7  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  7  8  2  0  0  0  0 
 13 17  1  0  0  0  0 
  8  4  1  0  0  0  0 
  7 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
  8  9  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  4  1  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
M  END

><pIC50 value against TTDS00007>
5.2839966563652

><pIC50 value against TTDC00161>
5.2839966563652

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
   -3.6521  -14.3827    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6534  -15.2078    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9426  -15.6194    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9446  -13.9713    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2287  -14.3788    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2235  -15.2078    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4336  -15.4591    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4419  -14.1178    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9538  -14.7849    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1124  -13.3645    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2928  -13.2678    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1315  -12.4584    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8515  -12.0548    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4576  -12.6148    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1989  -13.9385    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1320  -14.6942    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3543  -15.3549    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1737  -15.2660    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0160  -13.8437    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5071  -14.5066    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2894  -14.2446    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2819  -13.4194    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4949  -13.1718    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9428  -12.9299    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6156  -12.1145    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.3646  -13.9722    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3654  -13.1498    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0779  -12.7392    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.0765  -14.3839    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0786  -11.9168    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1733  -16.2392    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3676  -16.4038    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.1071  -17.1838    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1780  -15.7883    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  1  2  2  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
  9 16  1  0     0  0
 15 11  1  0     0  0
 10  8  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  2  0     0  0
 10 11  2  0     0  0
 22 24  1  0     0  0
  4  1  1  0     0  0
 12 25  2  0     0  0
  5  6  1  0     0  0
  1 26  1  0     0  0
 26 27  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 12 13  1  0     0  0
  7 31  1  0     0  0
 13 14  1  0     0  0
 31 32  1  0     0  0
 14 10  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 32 34  1  0     0  0
M  END

><pIC50 value against TTDS00007>
8.09691001300806

><pIC50 value against TTDC00161>
7.52287874528034

$$$$

  CDK    6/4/10,11:42

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.1996    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    0.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    3.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    3.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
M  END

><pIC50 value against TTDS00007>
7.25963731050576

><pIC50 value against TTDC00161>
6.13076828026902

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDS00007>
6.76955107862173

><pIC50 value against TTDC00161>
7.77

$$$$

          05080814032D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00007>
8.22184874961636

><pIC50 value against TTDC00161>
5.31184724440843

$$$$

          08180812492D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00007>
7.61978875828839

><pIC50 value against TTDC00161>
6.60380065290426

$$$$

  Mrv0541 04051115152D          

 42 46  0  0  0  0            999 V2000
    1.1379    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9958    2.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.9963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 37 36  1  0  0  0  0
 40 36  2  0  0  0  0
 41 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00007>
6.05948351506743

><pIC50 value against TTDC00161>
7.92081875395237

$$$$

          11280715532D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    6.0850   -1.4566    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0839   -2.2841    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7951   -2.6950    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7935   -1.0418    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7911   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5089   -1.4533    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5090   -2.2796    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2951   -2.5336    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7823   -1.8644    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2950   -1.1991    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5526   -0.4142    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3583   -0.2449    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6121    0.5393    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0583    1.1505    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2475    0.9762    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9975    0.1922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3110    1.9359    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1180    2.1117    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3745    2.8932    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6723    1.4983    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4794    1.6702    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0325    1.0536    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8389    1.2251    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0923    2.0112    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5331    2.6259    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7289    2.4514    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3891    0.6153    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  2  3  1  0     0  0
 13 14  1  0     0  0
  3  7  2  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  6  4  2  0     0  0
 14 17  1  0     0  0
  4  1  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
 18 19  2  0     0  0
  8  9  1  0     0  0
 18 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  6  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  4  5  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  6  7  1  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.10237290870956

><pIC50 value against TTDC00161>
6.38195190328791

$$$$

          11280715532D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -0.3131  -13.1419    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1001  -12.3432    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2726  -13.7275    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6986  -12.1301    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2797  -12.7164    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0783  -12.4987    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2865  -11.7052    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7065  -11.1232    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9101  -11.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3540  -16.7201    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3480  -17.5511    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6324  -17.9576    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6386  -16.3066    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6386  -15.4816    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9159  -16.7161    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9144  -17.5402    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1287  -17.7965    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6449  -17.1274    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1306  -16.4605    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8787  -15.6710    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0713  -15.5048    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8152  -14.7195    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3702  -14.1063    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1839  -14.2831    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4331  -15.0684    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1192  -13.3166    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3289  -10.7574    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6618  -13.0766    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2380  -13.6532    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2411  -12.4946    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0867  -13.6627    0.0000 F   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 16  2  0     0  0
 15 13  2  0     0  0
 13 10  1  0     0  0
 13 14  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 23 26  1  0     0  0
 26  1  1  0     0  0
  9 27  1  0     0  0
  1  2  1  0     0  0
  6 28  1  0     0  0
  1  3  2  0     0  0
 28 29  1  0     0  0
  2  4  1  0     0  0
 28 30  1  0     0  0
  4  5  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00007>
7.1249387366083

><pIC50 value against TTDC00161>
7.65757731917779

$$$$

          11280715342D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.9417   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -7.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6250   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6625   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -9.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792  -10.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -1.7125    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 11  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  1  2  0     0  0
 11 12  1  0     0  0
 12  4  1  0     0  0
 13 24  2  0     0  0
 14  6  2  0     0  0
 15  3  2  0     0  0
 16  8  1  0     0  0
 17  2  2  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 22  2  0     0  0
 21  6  1  0     0  0
 22 25  1  0     0  0
 23 28  2  0     0  0
 24 29  1  0     0  0
 25 12  2  0     0  0
 26  7  2  0     0  0
 27 14  1  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 17  1  0     0  0
 31 21  2  0     0  0
 32 30  2  0     0  0
 33 31  1  0     0  0
 32 26  1  0     0  0
  5 20  1  0     0  0
 13 23  1  0     0  0
 14 18  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDS00007>
6.88605664769316

><pIC50 value against TTDC00161>
5.16749108729376

$$$$
