
  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 TTDS00269>
5.06889825436736

><pIC50 value against TTDC00161>
5.80493100353141

$$$$

  SciTegic01161211263D

 37 42  0  0  0  0            999 V2000
   11.0726   -1.2963    0.0000 N   0  0
   11.7840   -0.8841    0.0000 C   0  0
   12.4974   -1.2945    0.0000 C   0  0
   13.2125   -0.8830    0.0000 C   0  0
   13.2117   -0.0557    0.0000 C   0  0
   12.4897    0.3582    0.0000 C   0  0
   11.7777   -0.0598    0.0000 C   0  0
   13.9291   -1.2933    0.0000 C   0  0
   14.0132   -2.1133    0.0000 N   0  0
   14.6812   -0.9564    0.0000 S   0  0
   15.2362   -1.5667    0.0000 C   0  0
   14.8224   -2.2822    0.0000 C   0  0
   15.2375   -2.9947    0.0000 C   0  0
   16.0624   -2.9931    0.0000 C   0  0
   16.4702   -2.2729    0.0000 C   0  0
   16.0568   -1.5632    0.0000 C   0  0
   10.3558   -0.8864    0.0000 C   0  0
   10.3604   -0.0565    0.0000 N   0  0
    8.9297   -0.0553    0.0000 N   0  0
    9.6477    0.3576    0.0000 C   0  0
    9.6495    1.1838    0.0000 N   0  0
   10.3666    1.5933    0.0000 C   0  0
   11.2658    2.5876    0.0000 N   0  0
   10.4567    2.4115    0.0000 N   0  0
   11.6770    1.8702    0.0000 C   0  0
   11.1229    1.2552    0.0000 C   0  0
   12.5030    1.8728    0.0000 C   0  0
    9.6463   -1.2971    0.0000 C   0  0
    8.9345   -0.8814    0.0000 C   0  0
    8.2187   -1.2864    0.0000 C   0  0
    8.2134   -2.1110    0.0000 C   0  0
    8.9299   -2.5289    0.0000 C   0  0
    9.6429   -2.1175    0.0000 C   0  0
    7.4954   -2.5230    0.0000 O   0  0
    6.7811   -2.1046    0.0000 C   0  0
    8.9280   -3.3552    0.0000 O   0  0
    8.2109   -3.7647    0.0000 C   0  0
 17 18  2  0
  8  9  2  0
 19 29  1  0
  4  5  2  0
 17 28  1  0
 18 20  1  0
 20 19  2  0
  9 12  1  0
 20 21  1  0
 11 10  1  0
 21 22  1  0
 10  8  1  0
  2  3  2  0
 22 26  1  0
 25 23  1  0
 23 24  1  0
 24 22  2  0
 25 26  2  0
  5  6  1  0
 11 12  2  0
  1  2  1  0
 25 27  1  0
 12 13  1  0
  6  7  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
  7  2  1  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
  3  4  1  0
 32 33  1  0
 33 28  2  0
 15 16  2  0
 31 34  1  0
 16 11  1  0
 34 35  1  0
  4  8  1  0
 32 36  1  0
  1 17  1  0
 36 37  1  0
M  END

><pIC50 value against TTDS00269>
6.09151498112135

><pIC50 value against TTDC00161>
5.35654732351381

$$$$

  SciTegic07061118172D

 30 33  0  0  0  0            999 V2000
   15.1319   -0.0333    0.0000 C   0  0
   15.1307   -0.8607    0.0000 C   0  0
   15.8456   -1.2735    0.0000 C   0  0
   16.5620   -0.8602    0.0000 C   0  0
   16.5591   -0.0297    0.0000 C   0  0
   15.8438    0.3795    0.0000 C   0  0
   14.4159   -1.2726    0.0000 O   0  0
   15.8454   -2.0985    0.0000 O   0  0
   17.2771   -1.2716    0.0000 O   0  0
   17.2784   -2.0966    0.0000 C   0  0
   15.1308   -2.5109    0.0000 C   0  0
   13.7018   -0.8595    0.0000 C   0  0
   15.8413    1.2045    0.0000 N   0  0
   16.5545    1.6191    0.0000 C   0  0
   17.2681    1.2063    0.0000 N   0  0
   17.9808    1.6203    0.0000 C   0  0
   17.9788    2.4462    0.0000 C   0  0
   17.2581    2.8563    0.0000 C   0  0
   16.5483    2.4400    0.0000 N   0  0
   18.6963    1.2096    0.0000 N   0  0
   19.4098    1.6239    0.0000 C   0  0
   20.1231    1.2095    0.0000 C   0  0
   20.1139    2.8595    0.0000 N   0  0
   19.4039    2.4436    0.0000 C   0  0
   20.8344    2.4490    0.0000 C   0  0
   20.8349    1.6268    0.0000 C   0  0
   21.5460    1.2179    0.0000 C   0  0
   22.2572    1.6301    0.0000 C   0  0
   22.2527    2.4554    0.0000 C   0  0
   21.5410    2.8606    0.0000 C   0  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  3  8  1  0
 16 17  2  0
 17 18  1  0
  4  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 26  1  0
  8 11  1  0
 25 23  1  0
  5  6  2  0
 23 24  2  0
 24 21  1  0
  7 12  1  0
  6  1  1  0
 25 26  1  0
  6 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
  2  7  1  0
 29 30  1  0
 30 25  2  0
M  END

><pIC50 value against TTDS00269>
8.60205999132796

><pIC50 value against TTDC00161>
6.12726117252733

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
   15.5028  -18.6118    0.0000 C   0  0
   15.5017  -19.4412    0.0000 C   0  0
   16.2183  -19.8551    0.0000 C   0  0
   16.9364  -19.4407    0.0000 C   0  0
   16.9336  -18.6082    0.0000 C   0  0
   16.2165  -18.1981    0.0000 C   0  0
   17.6482  -18.1920    0.0000 C   0  0
   18.4088  -18.5248    0.0000 N   0  0
   17.7354  -17.3686    0.0000 S   0  0
   18.5436  -17.1934    0.0000 C   0  0
   18.9574  -17.9069    0.0000 C   0  0
   19.7776  -17.9052    0.0000 C   0  0
   20.1902  -17.1918    0.0000 C   0  0
   19.7764  -16.4784    0.0000 C   0  0
   18.9500  -16.4784    0.0000 C   0  0
   14.7852  -19.8541    0.0000 N   0  0
   14.0692  -19.4401    0.0000 C   0  0
   14.0703  -18.6132    0.0000 N   0  0
   13.3553  -18.1992    0.0000 C   0  0
   12.6378  -18.6122    0.0000 N   0  0
   16.2140  -17.3711    0.0000 O   0  0
   16.9290  -16.9554    0.0000 C   0  0
   13.3554  -19.8537    0.0000 C   0  0
   12.6404  -19.4443    0.0000 C   0  0
   12.0300  -19.9978    0.0000 N   0  0
   12.3678  -20.7494    0.0000 C   0  0
   13.1869  -20.6602    0.0000 C   0  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 24  1  0
 23 17  1  0
  9  7  1  0
  6 21  1  0
 10 11  2  0
 21 22  1  0
 23 24  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
M  END

><pIC50 value against TTDS00269>
5.44369749923271

><pIC50 value against TTDC00161>
5.06550154875643

$$$$

  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 TTDS00269>
5.49512154058978

><pIC50 value against TTDC00161>
5.40219515759571

$$$$

  SciTegic01161211233D

 28 32  0  0  0  0            999 V2000
   23.3325   -5.5401    0.0000 C   0  0
   23.3313   -6.3692    0.0000 C   0  0
   24.0475   -6.7829    0.0000 C   0  0
   24.7654   -6.3687    0.0000 C   0  0
   24.7625   -5.5365    0.0000 C   0  0
   24.0457   -5.1266    0.0000 C   0  0
   25.4768   -5.1205    0.0000 C   0  0
   26.2371   -5.4531    0.0000 N   0  0
   25.5640   -4.2974    0.0000 S   0  0
   26.3719   -4.1224    0.0000 C   0  0
   26.7854   -4.8355    0.0000 C   0  0
   27.6053   -4.8338    0.0000 C   0  0
   28.0177   -4.1208    0.0000 C   0  0
   27.6041   -3.4077    0.0000 C   0  0
   26.7780   -3.4077    0.0000 C   0  0
   22.6151   -6.7819    0.0000 N   0  0
   21.8995   -6.3681    0.0000 C   0  0
   21.9005   -5.5415    0.0000 N   0  0
   21.1858   -5.1277    0.0000 C   0  0
   20.4687   -5.5405    0.0000 N   0  0
   21.1889   -6.7791    0.0000 C   0  0
   20.4712   -6.3723    0.0000 C   0  0
   19.7622   -6.7903    0.0000 C   0  0
   19.7697   -7.6150    0.0000 C   0  0
   20.4921   -8.0198    0.0000 C   0  0
   21.1981   -7.5995    0.0000 C   0  0
   19.0584   -8.0362    0.0000 Cl  0  0
   22.6165   -5.1270    0.0000 F   0  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
  5  7  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00269>
5.95860731484178

><pIC50 value against TTDC00161>
6

$$$$

  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 TTDS00269>
5.37253172754029

><pIC50 value against TTDC00161>
5.62580174207092

$$$$

  SciTegic01161211273D

 25 29  0  0  0  0            999 V2000
    8.4683  -18.6057    0.0000 C   0  0
    8.4671  -19.4349    0.0000 C   0  0
    9.1835  -19.8488    0.0000 C   0  0
    9.9017  -19.4345    0.0000 C   0  0
    9.8988  -18.6020    0.0000 C   0  0
    9.1817  -18.1919    0.0000 C   0  0
   10.6133  -18.1858    0.0000 C   0  0
   11.3738  -18.5187    0.0000 N   0  0
   10.7005  -17.3625    0.0000 S   0  0
   11.5087  -17.1874    0.0000 C   0  0
   11.9224  -17.9008    0.0000 C   0  0
   12.7425  -17.8992    0.0000 C   0  0
   13.1550  -17.1858    0.0000 C   0  0
   12.7413  -16.4725    0.0000 C   0  0
   11.9150  -16.4725    0.0000 C   0  0
    7.7506  -19.8479    0.0000 N   0  0
    7.0348  -19.4338    0.0000 C   0  0
    7.0358  -18.6070    0.0000 N   0  0
    6.3209  -18.1930    0.0000 C   0  0
    5.6035  -18.6060    0.0000 N   0  0
    6.3210  -19.8474    0.0000 C   0  0
    5.6060  -19.4380    0.0000 C   0  0
    4.9957  -19.9915    0.0000 N   0  0
    5.3335  -20.7431    0.0000 C   0  0
    6.1526  -20.6539    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
 21 22  2  0
  9  7  1  0
 10 11  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
M  END

><pIC50 value against TTDS00269>
5.82390874094432

><pIC50 value against TTDC00161>
5.72124639904717

$$$$

  CDK    9/16/09,9:54

 38 44  0  0  0  0  0  0  0  0999 V2000
   13.0719   -5.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -5.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2703   -6.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8853   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001   -5.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0903   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7297   -6.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4308   -6.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2309   -5.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0917   -5.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2740   -6.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9033   -5.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6908   -6.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9652   -6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2780   -6.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3151   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0454   -7.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7295   -7.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7646   -4.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5652   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8011   -4.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1463   -3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5058   -4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7164   -3.9128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5828   -3.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1337   -2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4122   -2.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3996   -1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6780   -1.2195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6655   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9439    0.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3745    0.0303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3620    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0728    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3385    2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6272    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6429    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  2  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  1  0  0  0  0 
 13 14  2  0  0  0  0 
 32 33  1  0  0  0  0 
  6  7  1  0  0  0  0 
 33 34  2  0  0  0  0 
 14 15  1  0  0  0  0 
 34 35  1  0  0  0  0 
  7  8  1  0  0  0  0 
 35 36  2  0  0  0  0 
 15 16  2  0  0  0  0 
 36 37  1  0  0  0  0 
  9  5  1  0  0  0  0 
 37 38  2  0  0  0  0 
 38 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
5.63827216398241

><pIC50 value against TTDC00161>
5.05060999335509

$$$$

          11280715152D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    6.5042   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -2.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0792   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -5.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3750   -1.9375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8000   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -5.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5000   -6.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -0.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -5.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6542   -1.5250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9125   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -5.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -6.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625   -0.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6417   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5 10  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  4  1  0     0  0
  9  6  2  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15 11  2  0     0  0
 16 12  2  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19 12  1  0     0  0
 20 11  1  0     0  0
 21 17  1  0     0  0
 22 18  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
  2  9  1  0     0  0
M  END

><pIC50 value against TTDS00269>
5.22184874961636

><pIC50 value against TTDC00161>
5.30102999566398

$$$$

          11290713132D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
   -4.7017   -7.6755    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7029   -8.5029    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9881   -8.9158    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2715   -8.5025    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2744   -7.6718    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9899   -7.2627    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5564   -8.9138    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5600   -9.7392    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8456  -10.1506    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1308   -9.7368    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1348   -8.9075    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8496   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8544   -7.6749    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1424   -7.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4287   -7.6673    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2829   -7.2513    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2786   -6.4253    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4433   -6.0172    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1520   -6.4355    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9997   -7.6600    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0041   -8.4851    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7119   -7.2437    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4287   -7.6524    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4310   -8.4767    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1468   -8.8853    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8601   -8.4689    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8531   -7.6396    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1366   -7.2347    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1508   -9.7103    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9759   -9.7107    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3258   -9.7113    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1289   -6.4097    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8426   -5.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8370   -5.1743    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4120   -6.0102    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4178   -8.9149    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.4184   -9.7399    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9902   -6.0077    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5486   -4.7568    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2659   -5.1644    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9776   -4.7470    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2716   -5.9895    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1548  -10.5354    0.0000 F   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  4  7  1  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 28 32  1  0     0  0
 32 33  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 32 35  1  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
  2 36  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 17 38  1  0     0  0
  8  9  1  0     0  0
 34 39  1  0     0  0
 18 19  2  0     0  0
 39 40  1  0     0  0
 19 14  1  0     0  0
 40 41  1  0     0  0
  4  5  1  0     0  0
 40 42  1  0     0  0
 16 20  1  0     0  0
 29 43  1  0     0  0
M  END

><pIC50 value against TTDS00269>
6.0329202658555

><pIC50 value against TTDC00161>
7.52287874528034

$$$$

  Mrv0541 04051115152D          

 36 40  0  0  0  0            999 V2000
   -1.6702    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -1.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    0.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    2.2682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    0.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -1.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    1.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -0.1772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    0.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552   -0.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398   -0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2002   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  7 25  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 12  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 18 23  1  0  0  0  0
 17 18  2  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 14 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  5 29  1  0  0  0  0
  6 22  1  0  0  0  0
 30 29  1  0  0  0  0
 35 30  1  1  0  0  0
 35 31  1  0  0  0  0
 34 35  1  0  0  0  0
 36 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00269>
5.39685562737982

><pIC50 value against TTDC00161>
5.49757288001557

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
   -2.5614  -24.3639    0.0000 C   0  0
   -2.5626  -25.1932    0.0000 C   0  0
   -1.8461  -25.6069    0.0000 C   0  0
   -1.1281  -25.1927    0.0000 C   0  0
   -1.1310  -24.3603    0.0000 C   0  0
   -1.8479  -23.9502    0.0000 C   0  0
   -0.4164  -23.9442    0.0000 C   0  0
    0.3441  -24.2769    0.0000 N   0  0
   -0.3293  -23.1208    0.0000 S   0  0
    0.4789  -22.9458    0.0000 C   0  0
    0.8926  -23.6590    0.0000 C   0  0
    1.7126  -23.6574    0.0000 C   0  0
    2.1252  -22.9441    0.0000 C   0  0
    1.7114  -22.2308    0.0000 C   0  0
    0.8852  -22.2308    0.0000 C   0  0
   -3.2790  -25.6060    0.0000 N   0  0
   -3.9948  -25.1920    0.0000 C   0  0
   -3.9937  -24.3653    0.0000 N   0  0
   -4.7086  -23.9514    0.0000 C   0  0
   -5.4261  -24.3643    0.0000 N   0  0
   -4.7085  -25.6056    0.0000 C   0  0
   -5.4235  -25.1962    0.0000 C   0  0
   -6.0354  -25.7497    0.0000 N   0  0
   -5.6960  -26.5012    0.0000 C   0  0
   -4.8770  -26.4121    0.0000 C   0  0
   -4.7076  -23.1245    0.0000 O   0  0
   -3.9910  -22.7119    0.0000 C   0  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
 21 22  2  0
  9  7  1  0
 10 11  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
  6  1  1  0
 19 26  1  0
  1  2  2  0
 26 27  1  0
M  END

><pIC50 value against TTDS00269>
5.35654732351381

><pIC50 value against TTDC00161>
5.06048074738138

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00269>
7.45555986268231

><pIC50 value against TTDC00161>
7.2839966563652

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
    4.8770  -24.3214    0.0000 C   0  0
    4.8654  -25.1494    0.0000 C   0  0
    5.5757  -25.5718    0.0000 C   0  0
    6.2981  -25.1670    0.0000 C   0  0
    6.3056  -24.3357    0.0000 C   0  0
    5.5947  -23.9171    0.0000 C   0  0
    7.0245  -23.9289    0.0000 C   0  0
    7.7797  -24.2709    0.0000 N   0  0
    7.1219  -23.1078    0.0000 S   0  0
    7.9312  -22.9431    0.0000 C   0  0
    8.3354  -23.6607    0.0000 C   0  0
    9.1544  -23.6694    0.0000 C   0  0
    9.5754  -22.9621    0.0000 C   0  0
    9.1711  -22.2445    0.0000 C   0  0
    8.3459  -22.2341    0.0000 C   0  0
    4.1448  -25.5529    0.0000 N   0  0
    3.4351  -25.1305    0.0000 C   0  0
    3.4465  -24.3048    0.0000 N   0  0
    2.7376  -23.8823    0.0000 C   0  0
    2.0160  -24.2858    0.0000 N   0  0
    5.6027  -23.0912    0.0000 O   0  0
    6.3217  -22.6852    0.0000 C   0  0
    2.7170  -25.5345    0.0000 C   0  0
    2.0081  -25.1168    0.0000 C   0  0
    1.3917  -25.6618    0.0000 N   0  0
    1.7196  -26.4166    0.0000 C   0  0
    2.7492  -23.0566    0.0000 O   0  0
    3.4700  -22.6535    0.0000 C   0  0
    2.5388  -26.3377    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 24  1  0
 23 17  1  0
  9  7  1  0
  6 21  1  0
 10 11  2  0
 21 22  1  0
 23 24  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
 24 25  1  0
 25 26  1  0
 26 29  2  0
 29 23  1  0
  5  7  1  0
 19 27  1  0
 10 15  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00269>
5.53760200210104

><pIC50 value against TTDC00161>
5.60205999132796

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00269>
6.60205999132796

><pIC50 value against TTDC00161>
6.58502665202918

$$$$

  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 TTDS00269>
5.15695418946543

><pIC50 value against TTDC00161>
6.13076828026902

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
   -1.7827   -5.7609    0.0000 C   0  0
   -1.7839   -6.5893    0.0000 C   0  0
   -1.0682   -7.0027    0.0000 C   0  0
   -0.3509   -6.5888    0.0000 C   0  0
   -0.3538   -5.7573    0.0000 C   0  0
   -1.0700   -5.3477    0.0000 C   0  0
    0.3600   -5.3416    0.0000 C   0  0
    1.1196   -5.6740    0.0000 N   0  0
    0.4470   -4.5192    0.0000 S   0  0
    1.2543   -4.3443    0.0000 C   0  0
    1.6676   -5.0569    0.0000 C   0  0
    2.4866   -5.0552    0.0000 C   0  0
    2.8987   -4.3427    0.0000 C   0  0
    2.4854   -3.6302    0.0000 C   0  0
    1.6602   -3.6302    0.0000 C   0  0
   -2.4995   -7.0017    0.0000 N   0  0
   -3.2145   -6.5882    0.0000 C   0  0
   -3.2134   -5.7623    0.0000 C   0  0
   -3.9275   -5.3488    0.0000 C   0  0
   -4.6442   -5.7613    0.0000 N   0  0
   -3.9265   -7.0025    0.0000 C   0  0
   -4.6416   -6.5924    0.0000 C   0  0
   -5.3522   -7.0065    0.0000 C   0  0
   -5.3489   -7.8307    0.0000 C   0  0
   -4.6291   -8.2387    0.0000 C   0  0
   -3.9214   -7.8222    0.0000 C   0  0
   -6.0618   -8.2477    0.0000 Cl  0  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
M  END

><pIC50 value against TTDS00269>
6.06550154875643

><pIC50 value against TTDC00161>
5.15490195998574

$$$$

  SciTegic01161211233D

 31 34  0  0  0  0            999 V2000
   -2.7764    1.9292    0.0000 C   0  0
   -2.7776    1.1018    0.0000 C   0  0
   -2.0628    0.6890    0.0000 C   0  0
   -1.3463    1.1023    0.0000 C   0  0
   -1.3492    1.9328    0.0000 C   0  0
   -2.0646    2.3420    0.0000 C   0  0
   -3.4924    0.6899    0.0000 N   0  3
   -4.2063    1.0987    0.0000 O   0  5
   -3.4928   -0.1394    0.0000 O   0  0
   -0.6363    2.3480    0.0000 C   0  0
   -0.6394    3.1730    0.0000 O   0  0
    0.7927    2.3534    0.0000 C   0  0
    0.7895    3.1784    0.0000 S   0  0
    2.2216    2.3588    0.0000 C   0  0
    2.9336    1.9472    0.0000 C   0  0
    3.6460    2.3617    0.0000 C   0  0
    3.6433    3.1876    0.0000 C   0  0
    2.9223    3.5972    0.0000 C   0  0
    2.2128    3.1804    0.0000 C   0  0
    4.3557    3.6037    0.0000 O   0  0
    4.3618    1.9516    0.0000 C   0  0
    4.4486    1.1351    0.0000 N   0  0
    5.1122    2.2932    0.0000 S   0  0
    5.6663    1.6821    0.0000 C   0  0
    5.2522    0.9638    0.0000 C   0  0
    5.6650    0.2500    0.0000 C   0  0
    6.4935    0.2482    0.0000 C   0  0
    6.9075    0.9665    0.0000 C   0  0
    6.4931    1.6866    0.0000 C   0  0
    1.5087    1.9436    0.0000 N   0  0
    0.0797    1.9382    0.0000 N   0  0
  3  4  2  0
 30 14  1  0
 14 15  2  0
  7  8  1  0
 15 16  1  0
  7  9  2  0
 16 17  2  0
  4  5  1  0
 17 18  1  0
  5 10  1  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
 17 20  1  0
 10 31  1  0
 16 21  1  0
 21 22  2  0
  5  6  2  0
 10 11  2  0
 22 25  1  0
 24 23  1  0
 23 21  1  0
 24 25  2  0
  6  1  1  0
 31 12  1  0
  1  2  2  0
 12 30  1  0
  2  7  1  0
 12 13  2  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
M  CHG  2   7   1   8  -1
M  END

><pIC50 value against TTDS00269>
6.50863830616573

><pIC50 value against TTDC00161>
5.52287874528034

$$$$

          11280715152D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    4.0917   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.5000    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3792   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -4.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6625   -5.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8042   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8125   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1000   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -1.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6542   -6.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2167   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9167   -1.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  2  0     0  0
  5  6  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13  3  1  0     0  0
 14  7  1  0     0  0
 15 10  2  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18  6  2  0     0  0
 19 10  1  0     0  0
 20 16  1  0     0  0
 21 11  1  0     0  0
 22 21  1  0     0  0
 23 12  1  0     0  0
 24 22  1  0     0  0
 25 17  1  0     0  0
 26 16  1  0     0  0
 27 23  1  0     0  0
 28 27  1  0     0  0
  7  5  2  0     0  0
 24 17  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00269>
6.30102999566398

><pIC50 value against TTDC00161>
5.04575749056067

$$$$

  SciTegic07061118172D

 34 38  0  0  0  0            999 V2000
   19.6797   -9.0550    0.0000 N   0  0
   19.6786   -9.8825    0.0000 C   0  0
   20.3935  -10.2954    0.0000 N   0  0
   21.1099   -9.8820    0.0000 C   0  0
   21.1071   -9.0514    0.0000 C   0  0
   20.3917   -8.6423    0.0000 C   0  0
   21.8252  -10.2934    0.0000 N   0  0
   22.5391   -9.8798    0.0000 C   0  0
   23.2508  -10.2916    0.0000 C   0  0
   23.2432   -8.6415    0.0000 N   0  0
   22.5328   -9.0568    0.0000 C   0  0
   23.9634   -9.0527    0.0000 C   0  0
   23.9623   -9.8783    0.0000 C   0  0
   24.6757  -10.2903    0.0000 C   0  0
   25.3906   -9.8778    0.0000 C   0  0
   25.3877   -9.0490    0.0000 C   0  0
   24.6738   -8.6408    0.0000 C   0  0
   18.9637  -10.2944    0.0000 N   0  0
   18.2494   -9.8814    0.0000 C   0  0
   18.2547   -9.0564    0.0000 C   0  0
   17.5414   -8.6434    0.0000 C   0  0
   16.8255   -9.0554    0.0000 C   0  0
   16.8275   -9.8848    0.0000 C   0  0
   17.5415  -10.2940    0.0000 C   0  0
   16.1107   -8.6433    0.0000 O   0  0
   16.1102   -7.8182    0.0000 C   0  0
   15.3955   -7.4060    0.0000 C   0  0
   15.3950   -6.5810    0.0000 C   0  0
   14.6803   -6.1687    0.0000 N   0  0
   14.6860   -5.3443    0.0000 C   0  0
   13.9753   -4.9323    0.0000 C   0  0
   13.2586   -5.3417    0.0000 C   0  0
   13.2570   -6.1677    0.0000 C   0  0
   13.9723   -6.5844    0.0000 C   0  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
  2 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 22 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 29 30  1  0
 13 14  2  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00269>
7.72124639904717

><pIC50 value against TTDC00161>
5.3840499483436

$$$$
