
  SciTegic01181116592D

 45 51  0  0  0  0            999 V2000
    5.2732   -1.7934    0.0000 C   0  0  2  0  0  0
    4.7217   -2.4057    0.0000 C   0  0
    4.9735   -3.1875    0.0000 C   0  0
    5.7799   -3.3634    0.0000 C   0  0  2  0  0  0
    6.3342   -2.7510    0.0000 C   0  0
    6.0820   -1.9627    0.0000 C   0  0
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    5.4789   -4.7579    0.0000 C   0  0
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    4.2341    0.0703    0.0000 C   0  0
    4.2349   -0.7565    0.0000 C   0  0
    5.5030   -0.3460    0.0000 N   0  0
    5.0192    0.3241    0.0000 C   0  0
    5.4299    1.0390    0.0000 C   0  0
    6.2558    1.0371    0.0000 C   0  0
    6.6666    1.7516    0.0000 C   0  0
    6.2525    2.4662    0.0000 C   0  0
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    9.4670    2.3765    0.0000 C   0  0
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    9.4615    4.0225    0.0000 C   0  0
    9.4687    1.5515    0.0000 Cl  0  0
    3.5225    1.3045    0.0000 N   0  0
    7.5880   -6.6839    0.0000 C   0  0
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    8.1447   -6.0751    0.0000 O   0  0
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    8.6425   -7.6482    0.0000 C   0  0
 14 21  1  0
 21 22  2  0
 22 19  1  0
  8  9  1  0
 22 23  1  0
  9 10  1  0
 23 24  2  0
 10 11  1  0
 24 25  1  0
 11 12  1  0
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  5  6  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 26 29  1  0
  1 14  1  1
 29 30  1  0
 30 31  1  0
  4  7  1  6
  7  8  1  0
 31 34  1  0
 33 32  1  0
 32 30  2  0
 15 16  2  0
 33 34  2  0
 16 17  1  0
 34 35  1  0
 17 20  2  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 19 18  2  0
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 38 33  1  0
 18 15  1  0
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 19 20  1  0
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  2  3  1  0
 13 41  1  0
  3  4  1  0
 41 42  1  0
  4  5  1  0
 41 43  2  0
  7 12  1  0
 42 44  1  0
 20 14  1  0
 42 45  1  0
M  END

><pIC50 value against TTDS00249>
7.6675615400844

><pIC50 value against TTDS00269>
6.89962945488244

$$$$

  SciTegic01161211252D

 42 48  0  0  0  0            999 V2000
    5.4516   -3.1915    0.0000 N   0  0
    4.7373   -2.7772    0.0000 C   0  0
    4.7389   -1.9515    0.0000 C   0  0
    4.0213   -3.1886    0.0000 O   0  0
    5.4572   -1.5429    0.0000 C   0  0
    5.4591   -0.7181    0.0000 C   0  0
    4.7442   -0.3029    0.0000 C   0  0
    4.0259   -0.7188    0.0000 C   0  0
    4.0275   -1.5425    0.0000 C   0  0
    3.3133   -1.9566    0.0000 F   0  0
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    8.8847   -6.2896    0.0000 S   0  0
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    5.4393   -8.1721    0.0000 C   0  0
    4.7081   -7.7730    0.0000 N   0  0
    5.4583   -8.9973    0.0000 N   0  0
    4.7507   -9.4231    0.0000 C   0  0
    4.0330   -9.0205    0.0000 C   0  0
    3.3260   -9.4454    0.0000 C   0  0
    4.7718  -10.2444    0.0000 C   0  0
    4.0676  -10.6716    0.0000 C   0  0
    3.3447  -10.2709    0.0000 C   0  0
    2.6400  -10.6944    0.0000 C   0  0
    2.6522  -11.5204    0.0000 N   0  0
    3.3752  -11.9211    0.0000 C   0  0
    4.0861  -11.4959    0.0000 C   0  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
  5 11  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
 21 20  2  0
 20 18  1  0
 15 18  1  0
 21 22  1  0
 15 16  1  0
 13 14  1  0
 16 17  2  0
 17 12  1  0
 18 19  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 30 32  1  0
 25 21  1  0
 32 33  1  0
 12 13  2  0
 33 34  2  0
 14 15  2  0
 34 35  1  0
 35 38  2  0
 26 27  2  0
 37 36  2  0
 36 33  1  0
 27 28  1  0
 37 38  1  0
 28 31  2  0
 19 22  1  0
 30 29  2  0
 29 26  1  0
 19 26  1  0
 30 31  1  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 17  1  1  0
M  END

><pIC50 value against TTDS00249>
8.14266750356873

><pIC50 value against TTDS00269>
7

$$$$

  SciTegic01161211252D

 42 47  0  0  0  0            999 V2000
    5.5360   -4.9087    0.0000 C   0  0
    5.5099   -5.7358    0.0000 C   0  0
    6.2121   -6.1700    0.0000 C   0  0
    6.9408   -5.7783    0.0000 C   0  0
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    6.2600   -4.5174    0.0000 C   0  0
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    7.6625   -7.0342    0.0000 C   0  0
    8.4223   -5.9358    0.0000 N   0  0
    8.9228   -6.5918    0.0000 C   0  0
    8.4557   -7.2698    0.0000 N   0  0
    8.9562   -7.9237    0.0000 C   0  0
    9.7327   -7.6496    0.0000 C   0  0
    9.7120   -6.8265    0.0000 S   0  0
    6.9570   -7.4593    0.0000 C   0  0
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    5.5282   -7.4821    0.0000 C   0  0
    6.9728   -8.2808    0.0000 N   0  0
    6.2691   -8.7076    0.0000 C   0  0
    5.5385   -8.3088    0.0000 N   0  0
    6.2881   -9.5322    0.0000 N   0  0
    5.5810   -9.9577    0.0000 C   0  0
    4.8639   -9.5554    0.0000 C   0  0
    4.1573   -9.9800    0.0000 C   0  0
    5.6021  -10.7783    0.0000 C   0  0
    4.9010  -11.2063    0.0000 C   0  0
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    4.9184  -12.0311    0.0000 C   0  0
    4.2127  -12.4587    0.0000 C   0  0
    4.2302  -13.2837    0.0000 N   0  0
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    4.9533  -13.6810    0.0000 C   0  0
    6.2813   -3.7302    0.0000 N   0  0
    5.5909   -3.2784    0.0000 C   0  0
    4.8544   -3.6506    0.0000 O   0  0
    5.6369   -2.4546    0.0000 C   0  0
    6.3733   -2.0826    0.0000 C   0  0
    7.0624   -2.5353    0.0000 C   0  0
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    7.8449   -1.3391    0.0000 C   0  0
    7.1493   -0.8873    0.0000 C   0  0
    6.4163   -1.2612    0.0000 C   0  0
  6  1  1  0
 22 23  2  0
  7  8  2  0
 23 24  1  0
 24 27  2  0
 11 12  1  0
 26 25  2  0
 25 22  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1  2  2  0
  3  4  2  0
 15 16  2  0
 26 27  1  0
 16 17  1  0
 17 20  2  0
  8 11  1  0
 26 28  1  0
 19 18  2  0
 28 29  1  0
 18 15  1  0
 29 30  1  0
  8 15  1  0
 30 31  1  0
 19 20  1  0
 30 32  1  0
  6 33  1  0
 10  9  2  0
  9  7  1  0
  4  7  1  0
 10 11  1  0
  4  5  1  0
  2  3  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  END

><pIC50 value against TTDS00249>
6.82390874094432

><pIC50 value against TTDS00269>
7.33724216831843

$$$$

  SciTegic01181116592D

 41 47  0  0  0  0            999 V2000
    4.1190  -14.6559    0.0000 C   0  0  2  0  0  0
    3.5675  -15.2682    0.0000 C   0  0
    3.8194  -16.0500    0.0000 C   0  0
    4.6258  -16.2259    0.0000 C   0  0  2  0  0  0
    5.1800  -15.6135    0.0000 C   0  0
    4.9278  -14.8252    0.0000 C   0  0
    4.8776  -17.0116    0.0000 N   0  0
    4.3247  -17.6204    0.0000 C   0  0
    4.5736  -18.4032    0.0000 C   0  0
    5.3793  -18.5821    0.0000 N   0  0
    5.9358  -17.9718    0.0000 C   0  0
    5.6867  -17.1826    0.0000 C   0  0
    5.6282  -19.3687    0.0000 C   0  0
    3.8630  -13.8716    0.0000 N   0  0
    1.6527  -12.7958    0.0000 N   0  0
    1.6516  -13.6190    0.0000 C   0  0
    2.3706  -14.0319    0.0000 N   0  0
    2.3688  -12.3830    0.0000 C   0  0
    3.0800  -12.7922    0.0000 C   0  0
    3.0807  -13.6190    0.0000 C   0  0
    4.3488  -13.2085    0.0000 N   0  0
    3.8651  -12.5384    0.0000 C   0  0
    4.2757  -11.8235    0.0000 C   0  0
    5.1016  -11.8254    0.0000 C   0  0
    5.5124  -11.1109    0.0000 C   0  0
    5.0983  -10.3963    0.0000 C   0  0
    4.2690  -10.4008    0.0000 C   0  0
    3.8619  -11.1160    0.0000 C   0  0
    5.5083   -9.6804    0.0000 N   0  0
    6.3333   -9.6775    0.0000 C   0  0
    6.8201  -10.3379    0.0000 O   0  0
    6.8153   -9.0031    0.0000 N   0  0
    7.6009   -9.2551    0.0000 C   0  0
    7.6016  -10.0774    0.0000 C   0  0
    8.3129  -10.4860    0.0000 C   0  0
    9.0239  -10.0736    0.0000 C   0  0
    9.0192   -9.2483    0.0000 C   0  0
    8.3073   -8.8433    0.0000 C   0  0
    8.3145  -11.3110    0.0000 Cl  0  0
    2.3684  -11.5580    0.0000 N   0  0
    3.8525   -9.6887    0.0000 Cl  0  0
 21 22  2  0
 22 19  1  0
  8  9  1  0
 22 23  1  0
  9 10  1  0
 23 24  2  0
 10 11  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 26 29  1  0
  1 14  1  1
 29 30  1  0
 30 31  1  0
  4  7  1  6
  7  8  1  0
 31 34  1  0
 33 32  1  0
 32 30  2  0
 15 16  2  0
 33 34  2  0
 16 17  1  0
 34 35  1  0
 17 20  2  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 19 18  2  0
 37 38  2  0
 38 33  1  0
 18 15  1  0
 35 39  1  0
 19 20  1  0
 18 40  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  7 12  1  0
 20 14  1  0
 14 21  1  0
 27 41  1  0
M  END

><pIC50 value against TTDS00249>
7.53760200210104

><pIC50 value against TTDS00269>
7.30980391997149

$$$$

  SciTegic01181116592D

 42 48  0  0  0  0            999 V2000
   19.0940  -23.9684    0.0000 C   0  0  2  0  0  0
   18.5425  -24.5807    0.0000 C   0  0
   18.7944  -25.3625    0.0000 C   0  0
   19.6008  -25.5384    0.0000 C   0  0  1  0  0  0
   20.1550  -24.9260    0.0000 C   0  0
   19.9028  -24.1377    0.0000 C   0  0
   19.8526  -26.3241    0.0000 N   0  0
   19.2997  -26.9329    0.0000 C   0  0
   19.5486  -27.7157    0.0000 C   0  0
   20.3543  -27.8946    0.0000 N   0  0
   20.9108  -27.2843    0.0000 C   0  0
   20.6617  -26.4951    0.0000 C   0  0
   20.6032  -28.6812    0.0000 C   0  0
   18.8380  -23.1841    0.0000 N   0  0
   16.6277  -22.1083    0.0000 N   0  0
   16.6266  -22.9315    0.0000 C   0  0
   17.3456  -23.3444    0.0000 N   0  0
   17.3438  -21.6955    0.0000 C   0  0
   18.0550  -22.1047    0.0000 C   0  0
   18.0557  -22.9315    0.0000 C   0  0
   19.3238  -22.5210    0.0000 N   0  0
   18.8401  -21.8509    0.0000 C   0  0
   19.2507  -21.1360    0.0000 C   0  0
   20.0766  -21.1379    0.0000 C   0  0
   20.4874  -20.4234    0.0000 C   0  0
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   20.4833  -18.9929    0.0000 N   0  0
   21.3083  -18.9900    0.0000 C   0  0
   21.7951  -19.6504    0.0000 O   0  0
   21.7903  -18.3156    0.0000 N   0  0
   22.5759  -18.5676    0.0000 C   0  0
   22.5766  -19.3899    0.0000 C   0  0
   23.2879  -19.7985    0.0000 C   0  0
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   23.2895  -20.6235    0.0000 Cl  0  0
   17.3434  -20.8705    0.0000 N   0  0
   20.0464  -29.2900    0.0000 C   0  0
   21.4088  -28.8589    0.0000 C   0  0
  4  5  1  0
  7 12  1  0
 20 14  1  0
 14 21  1  0
 21 22  2  0
 22 19  1  0
  8  9  1  0
 22 23  1  0
  9 10  1  0
 23 24  2  0
 10 11  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 26 29  1  0
  1 14  1  1
 29 30  1  0
 30 31  1  0
  4  7  1  1
  7  8  1  0
 31 34  1  0
 33 32  1  0
 32 30  2  0
 15 16  2  0
 33 34  2  0
 16 17  1  0
 34 35  1  0
 17 20  2  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 19 18  2  0
 37 38  2  0
 38 33  1  0
 18 15  1  0
 35 39  1  0
 19 20  1  0
 18 40  1  0
  2  3  1  0
 13 41  1  0
  3  4  1  0
 13 42  1  0
M  END

><pIC50 value against TTDS00249>
7.20760831050175

><pIC50 value against TTDS00269>
6.7594507517174

$$$$

  SciTegic01161211252D

 44 50  0  0  0  0            999 V2000
    6.5254   -8.4509    0.0000 N   0  0
    7.2321   -8.0252    0.0000 C   0  0
    7.9542   -8.4241    0.0000 C   0  0
    7.2166   -7.2003    0.0000 O   0  0
    7.9659   -9.2497    0.0000 C   0  0
    8.6871   -9.6488    0.0000 C   0  0
    9.3947   -9.2228    0.0000 C   0  0
    9.3766   -8.3938    0.0000 C   0  0
    8.6549   -7.9985    0.0000 C   0  0
    8.6363   -7.1738    0.0000 F   0  0
    7.2583   -9.6738    0.0000 F   0  0
    5.8121   -7.2155    0.0000 C   0  0
    5.0975   -6.7985    0.0000 C   0  0
    4.3812   -7.2089    0.0000 C   0  0
    4.3783   -8.0360    0.0000 C   0  0
    5.0977   -8.4511    0.0000 C   0  0
    5.8110   -8.0383    0.0000 C   0  0
    3.6651   -8.4491    0.0000 C   0  0
    2.9117   -8.1117    0.0000 C   0  0
    3.5775   -9.2694    0.0000 N   0  0
    2.7703   -9.4398    0.0000 C   0  0
    2.3585   -8.7269    0.0000 N   0  0
    1.5533   -8.8982    0.0000 C   0  0
    1.4674   -9.7170    0.0000 C   0  0
    2.2195  -10.0516    0.0000 S   0  0
    2.9032   -7.2880    0.0000 C   0  0
    3.6155   -6.8694    0.0000 C   0  0
    3.6081   -6.0452    0.0000 C   0  0
    2.1872   -6.8850    0.0000 N   0  0
    2.1764   -6.0622    0.0000 C   0  0
    2.8905   -5.6349    0.0000 N   0  0
    1.4560   -5.6600    0.0000 N   0  0
    1.4441   -4.8351    0.0000 C   0  0
    2.1524   -4.4178    0.0000 C   0  0
    2.1409   -3.5936    0.0000 C   0  0
    1.4200   -3.1906    0.0000 C   0  0
    0.7093   -3.6179    0.0000 C   0  0
    0.7243   -4.4406    0.0000 C   0  0
    1.4070   -2.3657    0.0000 N   0  0
    2.1189   -1.9472    0.0000 C   0  0
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    1.3888   -0.7208    0.0000 O   0  0
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  9  3  1  0
  9 10  1  0
  5 11  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 15 18  1  0
 21 22  1  0
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 32 33  1  0
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 41 42  1  0
 42 43  1  0
 43 44  1  0
 21 20  2  0
 20 18  1  0
 17  1  1  0
M  END

><pIC50 value against TTDS00249>
7.06550154875643

><pIC50 value against TTDS00269>
5.88605664769316

$$$$

  SciTegic01161211252D

 43 49  0  0  0  0            999 V2000
    4.2869   -3.2720    0.0000 C   0  0
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    3.6490   -9.5725    0.0000 C   0  0
    2.9261   -9.1718    0.0000 C   0  0
    3.6652  -10.3980    0.0000 N   0  0
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    2.9706  -11.6404    0.0000 C   0  0
    3.6919  -12.0430    0.0000 O   0  0
    4.4005  -11.6174    0.0000 C   0  0
    4.3879  -10.7893    0.0000 C   0  0
    5.0327   -2.0933    0.0000 N   0  0
    4.3374   -1.6480    0.0000 C   0  0
    3.6041   -2.0275    0.0000 O   0  0
    4.3754   -0.8233    0.0000 C   0  0
    5.1086   -0.4437    0.0000 C   0  0
    5.8025   -0.8899    0.0000 C   0  0
    6.5352   -0.5110    0.0000 C   0  0
    6.5737    0.3146    0.0000 C   0  0
    5.8733    0.7599    0.0000 C   0  0
    5.1434    0.3785    0.0000 C   0  0
 22 23  2  0
  7  8  2  0
 23 24  1  0
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 11 12  1  0
 26 25  2  0
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 26 27  1  0
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 14 10  1  0
  1  2  2  0
  3  4  2  0
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 16 17  1  0
 17 20  2  0
  8 11  1  0
 26 28  1  0
 28 29  1  0
 19 18  2  0
 18 15  1  0
  8 15  1  0
 19 20  1  0
 10  9  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  6 34  1  0
  9  7  1  0
  4  7  1  0
 10 11  1  0
  4  5  1  0
  2  3  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
M  END

><pIC50 value against TTDS00249>
7.13667713987954

><pIC50 value against TTDS00269>
6.85387196432176

$$$$

  SciTegic01181116592D

 39 45  0  0  0  0            999 V2000
    4.4800  -22.8981    0.0000 C   0  0  2  0  0  0
    3.9281  -23.5108    0.0000 C   0  0
    4.1801  -24.2930    0.0000 C   0  0
    4.9870  -24.4690    0.0000 C   0  0  2  0  0  0
    5.5414  -23.8563    0.0000 C   0  0
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    5.2388  -25.2551    0.0000 N   0  0
    4.6857  -25.8643    0.0000 C   0  0
    4.9347  -26.6476    0.0000 C   0  0
    5.7409  -26.8266    0.0000 O   0  0
    6.2978  -26.2159    0.0000 C   0  0
    6.0485  -25.4263    0.0000 C   0  0
    4.2237  -22.1134    0.0000 N   0  0
    2.0123  -21.0370    0.0000 N   0  0
    2.0111  -21.8607    0.0000 C   0  0
    2.7304  -22.2737    0.0000 N   0  0
    2.7286  -20.6240    0.0000 C   0  0
    3.4403  -21.0333    0.0000 C   0  0
    3.4410  -21.8607    0.0000 C   0  0
    4.7098  -21.4499    0.0000 N   0  0
    4.2258  -20.7795    0.0000 C   0  0
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    5.4630  -20.0660    0.0000 C   0  0
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    4.6301  -18.6406    0.0000 C   0  0
    4.2227  -19.3562    0.0000 C   0  0
    5.8699  -17.9198    0.0000 N   0  0
    6.6954  -17.9169    0.0000 C   0  0
    7.1825  -18.5777    0.0000 O   0  0
    7.1778  -17.2421    0.0000 N   0  0
    7.9638  -17.4943    0.0000 C   0  0
    7.9645  -18.3169    0.0000 C   0  0
    8.6761  -18.7259    0.0000 C   0  0
    9.3877  -18.3132    0.0000 C   0  0
    9.3829  -17.4875    0.0000 C   0  0
    8.6706  -17.0822    0.0000 C   0  0
    8.6778  -19.5514    0.0000 Cl  0  0
    2.7282  -19.7984    0.0000 N   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
 19 13  1  0
 13 20  1  0
 20 21  2  0
 21 18  1  0
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 21 22  1  0
  8  9  1  0
 22 23  2  0
  9 10  1  0
 23 24  1  0
 10 11  1  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  2  0
 27 22  1  0
  1 13  1  1
 25 28  1  0
  1  2  1  0
 28 29  1  0
 29 30  1  0
  4  7  1  6
 14 15  2  0
 30 33  1  0
 32 31  1  0
 31 29  2  0
  7  8  1  0
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 32 33  2  0
 16 19  2  0
 33 34  1  0
 34 35  2  0
 18 17  2  0
 35 36  1  0
 17 14  1  0
 36 37  2  0
 37 32  1  0
 18 19  1  0
 34 38  1  0
  1  6  1  0
 17 39  1  0
M  END

><pIC50 value against TTDS00249>
6.47625353318844

><pIC50 value against TTDS00269>
7.3767507096021

$$$$

  SciTegic01181116592D

 41 47  0  0  0  0            999 V2000
   19.7357  -14.9101    0.0000 C   0  0  2  0  0  0
   19.1842  -15.5224    0.0000 C   0  0
   19.4360  -16.3042    0.0000 C   0  0
   20.2424  -16.4801    0.0000 C   0  0  2  0  0  0
   20.7967  -15.8677    0.0000 C   0  0
   20.5445  -15.0794    0.0000 C   0  0
   20.4943  -17.2657    0.0000 N   0  0
   19.9414  -17.8746    0.0000 C   0  0
   20.1902  -18.6574    0.0000 C   0  0
   20.9960  -18.8363    0.0000 N   0  0
   21.5525  -18.2260    0.0000 C   0  0
   21.3033  -17.4368    0.0000 C   0  0
   21.2448  -19.6229    0.0000 C   0  0
   19.4797  -14.1258    0.0000 N   0  0
   17.2694  -13.0500    0.0000 N   0  0
   17.2682  -13.8732    0.0000 C   0  0
   17.9872  -14.2860    0.0000 N   0  0
   17.9854  -12.6372    0.0000 C   0  0
   18.6966  -13.0463    0.0000 C   0  0
   18.6974  -13.8732    0.0000 C   0  0
   19.9655  -13.4627    0.0000 N   0  0
   19.4817  -12.7926    0.0000 C   0  0
   19.8924  -12.0777    0.0000 C   0  0
   20.7183  -12.0796    0.0000 C   0  0
   21.1291  -11.3651    0.0000 C   0  0
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   19.8857  -10.6550    0.0000 C   0  0
   19.4786  -11.3701    0.0000 C   0  0
   21.1249   -9.9346    0.0000 N   0  0
   21.9499   -9.9317    0.0000 C   0  0
   22.4367  -10.5921    0.0000 O   0  0
   22.4320   -9.2573    0.0000 N   0  0
   23.2175   -9.5093    0.0000 C   0  0
   23.2183  -10.3315    0.0000 C   0  0
   23.9295  -10.7402    0.0000 C   0  0
   24.6406  -10.3278    0.0000 C   0  0
   24.6359   -9.5025    0.0000 C   0  0
   23.9240   -9.0975    0.0000 C   0  0
   23.9312  -11.5652    0.0000 Cl  0  0
   17.9850  -11.8122    0.0000 N   0  0
   21.1306  -12.7942    0.0000 Cl  0  0
 21 22  2  0
 22 19  1  0
  8  9  1  0
 22 23  1  0
  9 10  1  0
 23 24  2  0
 10 11  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 26 29  1  0
  1 14  1  1
 29 30  1  0
 30 31  1  0
  4  7  1  6
  7  8  1  0
 31 34  1  0
 33 32  1  0
 32 30  2  0
 15 16  2  0
 33 34  2  0
 16 17  1  0
 34 35  1  0
 17 20  2  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 19 18  2  0
 37 38  2  0
 38 33  1  0
 18 15  1  0
 35 39  1  0
 19 20  1  0
 18 40  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  7 12  1  0
 20 14  1  0
 14 21  1  0
 24 41  1  0
M  END

><pIC50 value against TTDS00249>
7.81247927916354

><pIC50 value against TTDS00269>
8.38721614328026

$$$$

  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 TTDS00249>
5.79588001734407

><pIC50 value against TTDS00269>
5.44369749923271

$$$$

  SciTegic01161211252D

 45 51  0  0  0  0            999 V2000
    6.4424   -2.7871    0.0000 N   0  0
    5.7150   -2.3970    0.0000 C   0  0
    5.0137   -2.8319    0.0000 O   0  0
    5.6892   -1.5722    0.0000 C   0  0
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    7.1166   -1.5283    0.0000 C   0  0
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    7.0596    0.1213    0.0000 C   0  0
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    5.6970   -3.9658    0.0000 C   0  0
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    6.3733   -5.2273    0.0000 C   0  0
    7.1021   -4.8356    0.0000 C   0  0
    7.1243   -4.0050    0.0000 C   0  0
    6.4212   -3.5744    0.0000 C   0  0
    7.8054   -5.2659    0.0000 C   0  0
    7.8240   -6.0918    0.0000 C   0  0
    8.5840   -4.9930    0.0000 N   0  0
    9.0846   -5.6491    0.0000 C   0  0
    8.6174   -6.3273    0.0000 N   0  0
    9.1180   -6.9813    0.0000 C   0  0
    9.8947   -6.7073    0.0000 C   0  0
    9.8740   -5.8839    0.0000 S   0  0
    7.1184   -6.5168    0.0000 C   0  0
    6.3961   -6.1152    0.0000 C   0  0
    5.6892   -6.5396    0.0000 C   0  0
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    6.4303   -7.7655    0.0000 C   0  0
    5.6995   -7.3665    0.0000 N   0  0
    6.4493   -8.5902    0.0000 N   0  0
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    5.0248   -8.6134    0.0000 C   0  0
    4.3180   -9.0381    0.0000 C   0  0
    5.7632   -9.8367    0.0000 C   0  0
    5.0619  -10.2647    0.0000 C   0  0
    4.3367   -9.8631    0.0000 C   0  0
    3.6326  -10.2953    0.0000 N   0  0
    2.9098   -9.8950    0.0000 C   0  0
    2.2057  -10.3185    0.0000 C   0  0
    2.2182  -11.1441    0.0000 N   0  0
    2.9409  -11.5443    0.0000 C   0  0
    3.6513  -11.1190    0.0000 C   0  0
    1.5103  -11.5684    0.0000 C   0  0
    0.7888  -11.1677    0.0000 C   0  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1  2  1  0
 20 21  1  0
 14 15  1  0
 12 13  1  0
 29 31  1  0
 15 16  2  0
 31 32  1  0
 16 11  1  0
 32 33  2  0
 17 18  2  0
 33 34  1  0
 34 37  2  0
 21 22  1  0
 36 35  2  0
 35 32  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 11 12  2  0
 13 14  2  0
 25 26  2  0
 36 37  1  0
 26 27  1  0
 27 30  2  0
 38 39  1  0
 18 21  1  0
 29 28  2  0
 28 25  1  0
 18 25  1  0
 29 30  1  0
 20 19  2  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 37 38  1  0
 19 17  1  0
 41 44  1  0
 14 17  1  0
 44 45  1  0
 16  1  1  0
M  END

><pIC50 value against TTDS00249>
6.76955107862173

><pIC50 value against TTDS00269>
7.38721614328026

$$$$

  SciTegic01161211233D

 45 51  0  0  0  0            999 V2000
    8.7319   -2.9250    0.0000 N   0  0
    8.7307   -3.7523    0.0000 C   0  0
    9.4456   -4.1652    0.0000 N   0  0
    9.4438   -2.5122    0.0000 C   0  0
   10.1591   -2.9213    0.0000 C   0  0
   10.1640   -3.7524    0.0000 C   0  0
   10.9559   -4.0046    0.0000 N   0  0
   11.4405   -3.3293    0.0000 N   0  0
   10.9480   -2.6600    0.0000 C   0  0
    9.4413   -1.6872    0.0000 N   0  0
   11.1962   -1.8783    0.0000 C   0  0
   12.0035   -1.7031    0.0000 C   0  0
   10.8885   -0.4869    0.0000 C   0  0
   10.6418   -1.2719    0.0000 C   0  0
   11.2132   -4.7854    0.0000 C   0  0  2  0  0  0
   10.6626   -5.4011    0.0000 C   0  0
   10.9191   -6.1814    0.0000 C   0  0
   11.7265   -6.3525    0.0000 C   0  0  2  0  0  0
   12.2771   -5.7368    0.0000 C   0  0
   12.0202   -4.9500    0.0000 C   0  0
   11.9823   -7.1311    0.0000 N   0  0
   11.4294   -7.7447    0.0000 C   0  0
   11.6830   -8.5260    0.0000 C   0  0
   12.4897   -8.7001    0.0000 N   0  0
   13.0426   -8.0865    0.0000 C   0  0
   12.7887   -7.2988    0.0000 C   0  0
   11.6980   -0.3071    0.0000 C   0  0
   12.2486   -0.9169    0.0000 C   0  0
   12.9987   -0.5817    0.0000 N   0  0
   12.9117    0.2353    0.0000 C   0  0
   12.1079    0.4049    0.0000 N   0  0
   13.5240    0.7882    0.0000 C   0  0
   14.3090    0.5344    0.0000 C   0  0
   14.4779   -0.2711    0.0000 C   0  0
   15.2620   -0.5250    0.0000 C   0  0
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   15.6991    0.8385    0.0000 C   0  0
   14.9152    1.0886    0.0000 C   0  0
   14.7385    1.8945    0.0000 O   0  0
   15.3480    2.4505    0.0000 C   0  0
   12.7433   -9.4852    0.0000 C   0  0
   12.1902  -10.0973    0.0000 N   0  0
   13.5500   -9.6581    0.0000 O   0  0
   11.3835   -9.9244    0.0000 C   0  0
   12.4438  -10.8824    0.0000 C   0  0
 21 22  1  0
  4  1  1  0
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  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 13 14  2  0
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 29 30  1  0
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 18 19  1  0
 41 43  2  0
 19 20  1  0
 42 44  1  0
 15  7  1  6
 42 45  1  0
M  END

><pIC50 value against TTDS00249>
7.76955107862173

><pIC50 value against TTDS00269>
7.16115090926274

$$$$

  SciTegic01161211212D

 43 49  0  0  0  0            999 V2000
    6.2518   -8.6899    0.0000 N   0  0
    6.9815   -8.3047    0.0000 C   0  0
    7.0127   -7.4802    0.0000 O   0  0
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    1.8331   -1.3677    0.0000 C   0  0
    1.1140   -0.9626    0.0000 O   0  0
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    0.4135   -2.2128    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
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  7  8  1  0
  8  9  2  0
  9 10  1  0
 19 17  1  0
 14 17  1  0
 20 21  1  0
 14 15  1  0
 12 13  1  0
 29 31  1  0
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 31 32  1  0
 16 11  1  0
 32 33  2  0
 17 18  2  0
 33 34  1  0
 21 22  1  0
 34 35  2  0
 22 23  2  0
 35 36  1  0
 23 24  1  0
 36 37  2  0
 37 32  1  0
 24 20  1  0
 35 38  1  0
 38 39  1  0
 11 12  2  0
 13 14  2  0
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 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 27 30  2  0
 18 21  1  0
 29 28  2  0
 28 25  1  0
 18 25  1  0
 29 30  1  0
 20 19  2  0
 16  1  1  0
M  END

><pIC50 value against TTDS00249>
6.43179827593301

><pIC50 value against TTDS00269>
6.88605664769316

$$$$

  SciTegic01181116592D

 44 50  0  0  0  0            999 V2000
   -2.5685   -0.9809    0.0000 C   0  0  2  0  0  0
   -3.1200   -1.5932    0.0000 C   0  0
   -2.8681   -2.3750    0.0000 C   0  0
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   -1.7597   -1.1502    0.0000 C   0  0
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   -2.3628   -3.9454    0.0000 C   0  0
   -2.1139   -4.7282    0.0000 C   0  0
   -1.3082   -4.9071    0.0000 N   0  0
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   -1.0593   -5.6937    0.0000 C   0  0
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   -0.2537   -5.8714    0.0000 C   0  0
   -0.0048   -6.6580    0.0000 C   0  0
    0.8008   -6.8357    0.0000 O   0  0
    1.0497   -7.6223    0.0000 C   0  0
 20 14  1  0
 14 21  1  0
 21 22  2  0
 22 19  1  0
  8  9  1  0
 22 23  1  0
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 23 24  2  0
 10 11  1  0
 24 25  1  0
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 25 26  2  0
  5  6  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  1  0
 26 29  1  0
  1 14  1  1
 29 30  1  0
 30 31  1  0
  4  7  1  1
  7  8  1  0
 31 34  1  0
 33 32  1  0
 32 30  2  0
 15 16  2  0
 33 34  2  0
 16 17  1  0
 34 35  1  0
 17 20  2  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 19 18  2  0
 37 38  2  0
 38 33  1  0
 18 15  1  0
 35 39  1  0
 19 20  1  0
 18 40  1  0
  2  3  1  0
 13 41  1  0
  3  4  1  0
 41 42  1  0
  4  5  1  0
 42 43  1  0
  7 12  1  0
 43 44  1  0
M  END

><pIC50 value against TTDS00249>
6.40120949323688

><pIC50 value against TTDS00269>
6.37263414340727

$$$$

  SciTegic01161211232D

 44 50  0  0  0  0            999 V2000
   -0.3294    2.7578    0.0000 C   0  0
   -0.3305    1.9305    0.0000 N   0  0
    1.0979    2.7615    0.0000 C   0  0
    0.3825    3.1706    0.0000 N   0  0
    1.1007    1.9310    0.0000 C   0  0
    0.3872    1.5212    0.0000 C   0  0
    0.5564    0.7159    0.0000 N   0  0
    1.3746    0.6280    0.0000 N   0  0
    1.7109    1.3789    0.0000 C   0  0
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    2.9404    0.6548    0.0000 C   0  0
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   -2.2682   -0.9909    0.0000 C   0  0
   -2.9899   -0.5892    0.0000 C   0  0
   -3.6947   -1.0110    0.0000 C   0  0
   -3.6841   -1.8363    0.0000 N   0  0
   -2.9624   -2.2380    0.0000 C   0  0
   -2.2513   -1.8144    0.0000 C   0  0
    4.3413   -0.8621    0.0000 Cl  0  0
   -4.3926   -2.2590    0.0000 C   0  0
   -4.3808   -3.0839    0.0000 C   0  0
   -5.0893   -3.5065    0.0000 C   0  0
   -5.0775   -4.3315    0.0000 O   0  0
   -5.7860   -4.7541    0.0000 C   0  0
  4  1  1  0
 20 21  1  0
  3 10  1  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
  2  6  1  0
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 11 12  2  0
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 12 16  1  0
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 26 21  1  0
 27 28  1  0
 15 13  1  0
  5  3  1  0
 13 14  2  0
 14 11  1  0
  9 11  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 33 34  1  0
 15 16  2  0
  1  2  2  0
  3  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 33 38  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 30 33  1  1
  7 27  1  6
 16 17  1  0
 22 39  1  0
 17 18  1  0
 36 40  1  0
 18 19  2  0
 40 41  1  0
 19 15  1  0
 41 42  1  0
  9  5  1  0
 42 43  1  0
 18 20  1  0
 43 44  1  0
M  END

><pIC50 value against TTDS00249>
7.26760624017703

><pIC50 value against TTDS00269>
7.09151498112135

$$$$

  SciTegic01161211223D

 37 43  0  0  0  0            999 V2000
    3.5236   -1.6375    0.0000 N   0  0
    3.5224   -2.4648    0.0000 C   0  0
    4.2372   -2.8777    0.0000 N   0  0
    4.2354   -1.2247    0.0000 C   0  0
    4.9508   -1.6338    0.0000 C   0  0
    4.9557   -2.4649    0.0000 C   0  0
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    6.2321   -2.0418    0.0000 N   0  0
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    4.2330   -0.3997    0.0000 N   0  0
    5.9878   -0.5908    0.0000 C   0  0
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    5.4335    0.0156    0.0000 C   0  0
    6.0048   -3.4979    0.0000 C   0  0  2  0  0  0
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    8.3157    2.0757    0.0000 C   0  0
    9.1007    1.8219    0.0000 C   0  0
    9.3554    1.0380    0.0000 S   0  0
   10.1804    1.0391    0.0000 C   0  0
   10.4343    1.8242    0.0000 C   0  0
    9.7661    2.3080    0.0000 C   0  0
  8  9  2  0
  9  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
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 21 22  1  0
  4  1  1  0
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  5  6  1  0
 11 12  2  0
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 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
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 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
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  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 33  2  0
M  END

><pIC50 value against TTDS00249>
6.60205999132796

><pIC50 value against TTDS00269>
7.63827216398241

$$$$

  SciTegic01161211263D

 44 51  0  0  0  0            999 V2000
    8.5861  -15.6750    0.0000 N   0  0
    8.5849  -16.5023    0.0000 C   0  0
    9.2997  -16.9152    0.0000 N   0  0
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   10.8101  -16.7546    0.0000 N   0  0
   11.2946  -16.0793    0.0000 N   0  0
   10.8022  -15.4100    0.0000 C   0  0
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   11.5807  -19.1025    0.0000 C   0  0  2  0  0  0
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   11.5371  -21.2760    0.0000 C   0  0
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   14.1632  -12.2156    0.0000 C   0  0
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   15.7294  -12.7219    0.0000 C   0  0
   15.5533  -11.9115    0.0000 C   0  0
   14.7694  -11.6614    0.0000 C   0  0
   14.5926  -10.8555    0.0000 O   0  0
   15.2021  -10.2995    0.0000 C   0  0
   12.5975  -22.2352    0.0000 C   0  0
   12.0444  -22.8473    0.0000 C   0  0
   11.2626  -23.1015    0.0000 C   0  0
   11.8748  -23.6546    0.0000 C   0  0
 15  7  1  6
 21 22  1  0
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 11 12  2  0
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 23 24  1  0
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 18 21  1  1
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  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
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 35 36  2  0
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 36 37  1  0
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 37 38  2  0
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 38 39  1  0
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 41 42  1  0
 43 42  1  0
 44 43  1  0
 42 44  1  0
 18 19  1  0
 19 20  1  0
M  END

><pIC50 value against TTDS00249>
7.88605664769316

><pIC50 value against TTDS00269>
7.39794000867204

$$$$

  CDK    9/16/09,10:0

 57 64  0  0  0  0  0  0  0  0999 V2000
   -5.6852  -14.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864  -15.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9709  -15.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540  -15.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569  -14.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727  -13.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711  -16.2742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433  -13.7882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383  -15.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239  -15.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081  -15.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  2  0  0  0  0 
 54 57  2  0  0  0  0 
M  END

><pIC50 value against TTDS00249>
7.14266750356873

><pIC50 value against TTDS00269>
8.30102999566398

$$$$

  SciTegic01161211252D

 43 48  0  0  0  0            999 V2000
    3.8714   -5.3336    0.0000 C   0  0
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 37 38  1  0
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 40 41  2  0
 41 35  1  0
 41 42  1  0
 37 43  1  0
M  END

><pIC50 value against TTDS00249>
8.36653154442041

><pIC50 value against TTDS00269>
6.67778070526608

$$$$

  SciTegic01181116592D

 44 50  0  0  0  0            999 V2000
   28.2357   -1.3851    0.0000 C   0  0  2  0  0  0
   27.6842   -1.9974    0.0000 C   0  0
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   28.4414   -4.3496    0.0000 C   0  0
   28.6902   -5.1324    0.0000 C   0  0
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   29.8033   -3.9118    0.0000 C   0  0
   29.7448   -6.0979    0.0000 C   0  0
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 18 12  1  0
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 11 39  1  0
  3 43  1  0
 39 40  1  0
 43  4  1  0
 40 41  1  0
 44 10  1  0
 41 42  1  0
M  END

><pIC50 value against TTDS00249>
7.86012091359876

><pIC50 value against TTDS00269>
6.54821356447571

$$$$

  SciTegic01181116592D

 41 47  0  0  0  0            999 V2000
    5.8774  -11.6744    0.0000 C   0  0  2  0  0  0
    5.3279  -12.2858    0.0000 C   0  0
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 35 38  1  0
  8  9  2  0
 28 39  1  0
 18 19  2  0
  8 40  1  0
  2  3  1  0
 19 41  1  0
M  END

><pIC50 value against TTDS00249>
5.86966623150499

><pIC50 value against TTDS00269>
7.14266750356873

$$$$

  SciTegic01161211273D

 40 46  0  0  0  0            999 V2000
    3.6569  -17.7125    0.0000 N   0  0
    3.6557  -18.5398    0.0000 C   0  0
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  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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  2  3  1  0
 27 13  1  0
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 13 14  2  0
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  1  2  2  0
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 37 38  2  0
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 38 39  1  0
 15 20  1  0
 39 40  1  0
M  END

><pIC50 value against TTDS00249>
7.35654732351381

><pIC50 value against TTDS00269>
7.58502665202918

$$$$

  SciTegic01161211262D

 41 47  0  0  0  0            999 V2000
   10.6621    2.8225    0.0000 C   0  0
   10.6610    1.9945    0.0000 N   0  0
   12.0905    2.8262    0.0000 C   0  0
   11.3746    3.2356    0.0000 N   0  0
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   11.3793    1.5849    0.0000 C   0  0
   11.5486    0.7790    0.0000 N   0  0
   12.3675    0.6910    0.0000 N   0  0
   12.7040    1.4425    0.0000 C   0  0
   12.8040    3.2417    0.0000 N   0  0
   13.5268    1.4371    0.0000 C   0  0
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   14.7647    2.1454    0.0000 C   0  0
   13.9412    2.1473    0.0000 C   0  0
   15.1775    1.4253    0.0000 C   0  0
   14.7585    0.7147    0.0000 C   0  0
   16.0617    0.4251    0.0000 C   0  0
   15.9829    1.2464    0.0000 N   0  0
   16.7730    0.0059    0.0000 C   0  0
   16.7655   -0.8197    0.0000 C   0  0
   16.0466   -1.2214    0.0000 C   0  0
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   16.7506   -2.4664    0.0000 C   0  0
   17.4717   -2.0557    0.0000 C   0  0
   17.4760   -1.2323    0.0000 C   0  0
   10.8428    0.3507    0.0000 C   0  0
   10.1190    0.7500    0.0000 C   0  0
    9.4153    0.3252    0.0000 C   0  0
    9.4291   -0.5007    0.0000 C   0  0  1  0  0  0
   10.1529   -0.9000    0.0000 C   0  0
   10.8628   -0.4735    0.0000 C   0  0
    8.7218   -0.9291    0.0000 C   0  0
    7.9996   -0.5271    0.0000 C   0  0
    7.2942   -0.9492    0.0000 C   0  0
    7.3049   -1.7752    0.0000 N   0  0
    8.0272   -2.1772    0.0000 C   0  0
    8.7388   -1.7533    0.0000 C   0  0
   15.3365   -0.8002    0.0000 O   0  0
   15.3462    0.0253    0.0000 N   0  0
   14.6167   -1.2046    0.0000 C   0  0
    6.5959   -2.1982    0.0000 C   0  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
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 22 23  2  0
  2  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 20  1  0
 26 27  1  0
 12 16  1  0
 15 13  1  0
  5  3  1  0
 13 14  2  0
 14 11  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 32 33  1  0
  9 11  1  0
 15 16  2  0
  1  2  2  0
  3  4  2  0
  6  7  1  0
  7  8  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 29 32  1  1
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 16 39  1  0
 21 38  1  0
 39 17  1  0
 17 18  2  0
 38 40  1  0
 18 15  1  0
 35 41  1  0
M  END

><pIC50 value against TTDS00249>
7.26760624017703

><pIC50 value against TTDS00269>
7.09151498112135

$$$$

  SciTegic01181116592D

 41 47  0  0  0  0            999 V2000
   -3.1310  -14.3434    0.0000 C   0  0  2  0  0  0
   -3.6825  -14.9557    0.0000 C   0  0
   -3.4306  -15.7375    0.0000 C   0  0
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   -2.3222  -14.5127    0.0000 C   0  0
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   -2.6764  -18.0907    0.0000 C   0  0
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   -1.5633  -16.8701    0.0000 C   0  0
   -1.6218  -19.0562    0.0000 C   0  0
   -3.3870  -13.5591    0.0000 N   0  0
   -5.5973  -12.4833    0.0000 N   0  0
   -5.5984  -13.3065    0.0000 C   0  0
   -4.8794  -13.7194    0.0000 N   0  0
   -4.8812  -12.0705    0.0000 C   0  0
   -4.1700  -12.4797    0.0000 C   0  0
   -4.1693  -13.3065    0.0000 C   0  0
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   -2.9743  -11.5110    0.0000 C   0  0
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   -4.8816  -11.2455    0.0000 N   0  0
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 21 22  2  0
 22 19  1  0
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 22 23  1  0
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 10 11  1  0
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  1  2  1  0
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 33 32  1  0
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 18 15  1  0
 35 39  1  0
 19 20  1  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  7 12  1  0
 20 14  1  0
 14 21  1  0
 27 41  1  0
M  END

><pIC50 value against TTDS00249>
7.79588001734407

><pIC50 value against TTDS00269>
8.1249387366083

$$$$

  CDK    9/16/09,9:51

 36 40  0  0  0  0  0  0  0  0999 V2000
   12.5194   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5182  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331  -11.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2313   -9.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9466   -9.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9469  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7374  -11.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2257  -10.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7369   -9.7352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8010   -9.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8028   -8.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0923   -8.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3755   -8.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737   -9.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0888   -9.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0508  -10.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4623  -11.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2837  -11.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6998  -10.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4606   -9.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0483  -11.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6625   -8.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466   -8.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2336   -8.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177   -8.7399    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1238  -14.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7358  -15.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4512  -14.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2812  -14.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6479  -16.1085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
 16 21  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  8 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 17 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 24 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 27  1  0  0  0  0 
 10 15  1  0  0  0  0 
 13 28  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 29  1  0  0  0  0 
 12 13  1  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  1  0  0  0  0 
 26 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1 10  1  0  0  0  0 
 16 17  2  0  0  0  0 
  5  4  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 33 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00249>
5.22184874961636

><pIC50 value against TTDS00269>
7.46852108295774

$$$$

  SciTegic01161211252D

 43 49  0  0  0  0            999 V2000
    7.5281  -10.0658    0.0000 N   0  0
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    8.2638   -8.8408    0.0000 O   0  0
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    3.9117   -9.7242    0.0000 C   0  0
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    2.4200   -4.8031    0.0000 C   0  0
    1.7093   -5.2304    0.0000 C   0  0
    1.7243   -6.0531    0.0000 C   0  0
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    3.1079   -2.7384    0.0000 C   0  0
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    1.6885   -3.5834    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5 10  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 19 17  1  0
 14 17  1  0
 20 21  1  0
 14 15  1  0
 12 13  1  0
 29 31  1  0
 15 16  2  0
 31 32  1  0
 16 11  1  0
 32 33  2  0
 17 18  2  0
 33 34  1  0
 21 22  1  0
 34 35  2  0
 22 23  2  0
 35 36  1  0
 23 24  1  0
 36 37  2  0
 37 32  1  0
 24 20  1  0
 35 38  1  0
 38 39  1  0
 11 12  2  0
 13 14  2  0
 25 26  2  0
 26 27  1  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 27 30  2  0
 18 21  1  0
 29 28  2  0
 28 25  1  0
 18 25  1  0
 29 30  1  0
 20 19  2  0
 16  1  1  0
M  END

><pIC50 value against TTDS00249>
6.76955107862173

><pIC50 value against TTDS00269>
6.22914798835786

$$$$

  CDK    9/16/09,10:0

 59 66  0  0  0  0  0  0  0  0999 V2000
   -4.5186    1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8048    0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0912    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    1.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -0.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781    1.8941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    0.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    0.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370    0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2692    1.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3070    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7151    1.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2977    2.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4798    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111   -1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.0829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 36 58  1  0  0  0  0 
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 58 59  1  0  0  0  0 
M  END

><pIC50 value against TTDS00249>
7.26760624017703

><pIC50 value against TTDS00269>
8.15490195998574

$$$$

  SciTegic01161211273D

 25 29  0  0  0  0            999 V2000
    8.4683  -18.6057    0.0000 C   0  0
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   11.9150  -16.4725    0.0000 C   0  0
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    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
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 18 19  1  0
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  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 TTDS00249>
5.50863830616573

><pIC50 value against TTDS00269>
5.82390874094432

$$$$

  SciTegic01181116592D

 44 50  0  0  0  0            999 V2000
   26.9815  -24.0476    0.0000 C   0  0  2  0  0  0
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   27.2113  -22.6002    0.0000 N   0  0
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   30.3508  -29.9024    0.0000 O   0  0
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 20 14  1  0
 14 21  1  0
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 22 23  1  0
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 31 34  1  0
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 41 42  1  0
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 42 43  1  0
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 43 44  1  0
M  END

><pIC50 value against TTDS00249>
7.6675615400844

><pIC50 value against TTDS00269>
7.14026143380285

$$$$

  SciTegic01181116592D

 40 46  0  0  0  0            999 V2000
   -3.6198  -22.0682    0.0000 C   0  0  2  0  0  0
   -4.1715  -22.6808    0.0000 C   0  0
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   -3.4141  -25.0338    0.0000 C   0  0
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   -2.1101  -26.7828    0.0000 C   0  0
   -3.8759  -21.2837    0.0000 N   0  0
   -6.0924  -20.2075    0.0000 N   0  0
   -6.0913  -21.0310    0.0000 C   0  0
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    0.5772  -18.7221    0.0000 Cl  0  0
   -5.3711  -18.9692    0.0000 N   0  0
  2  3  1  0
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 20 14  1  0
 14 21  1  0
 21 22  2  0
 22 19  1  0
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 22 23  1  0
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 23 24  2  0
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 28 23  1  0
  1  2  1  0
 26 29  1  0
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 29 30  1  0
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 31 34  1  0
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 32 30  2  0
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 19 18  2  0
 37 38  2  0
 38 33  1  0
 18 15  1  0
 35 39  1  0
 19 20  1  0
 18 40  1  0
M  END

><pIC50 value against TTDS00249>
8.1249387366083

><pIC50 value against TTDS00269>
7.90308998699194

$$$$

  SciTegic01181116592D

 41 47  0  0  0  0            999 V2000
   20.3108  -12.9244    0.0000 C   0  0  2  0  0  0
   19.7613  -13.5358    0.0000 C   0  0
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   24.3664   -8.7152    0.0000 C   0  0
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   22.8648   -7.2161    0.0000 N   0  0
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   22.8628   -8.5572    0.0000 O   0  0
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 19 20  1  0
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 17 18  1  0
 35 38  1  0
  8  9  2  0
 28 39  1  0
 18 19  2  0
  8 40  1  0
  2  3  1  0
 10 41  1  0
M  END

><pIC50 value against TTDS00249>
5.28149831113273

><pIC50 value against TTDS00269>
6.45842075605342

$$$$

  SciTegic01161211233D

 43 49  0  0  0  0            999 V2000
   10.9944  -17.9125    0.0000 N   0  0
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M  END

><pIC50 value against TTDS00249>
7.22914798835786

><pIC50 value against TTDS00269>
7.56863623584101

$$$$

  SciTegic01181116592D

 42 48  0  0  0  0            999 V2000
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   -4.8988    2.5822    0.0000 N   0  0
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 29  7  1  0
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 29 30  2  0
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 14  8  1  0
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  2  3  1  0
 38 41  1  0
 19 20  1  0
 31 42  1  0
M  END

><pIC50 value against TTDS00249>
5.39469495385889

><pIC50 value against TTDS00269>
6.79588001734407

$$$$

  SciTegic01161211212D

 41 47  0  0  0  0            999 V2000
    6.1457   -4.0917    0.0000 N   0  0
    5.4306   -3.6792    0.0000 C   0  0
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 37 38  1  0
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 39 40  1  0
 40 41  1  0
 16  1  1  0
M  END

><pIC50 value against TTDS00249>
7.25963731050576

><pIC50 value against TTDS00269>
7.56863623584101

$$$$

  SciTegic01161211252D

 43 49  0  0  0  0            999 V2000
    7.3921   -9.6968    0.0000 N   0  0
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 18 25  1  0
 29 30  1  0
 20 19  2  0
 16  1  1  0
M  END

><pIC50 value against TTDS00249>
5.85387196432176

><pIC50 value against TTDS00269>
5.95860731484178

$$$$

  SciTegic01181116592D

 42 48  0  0  0  0            999 V2000
   10.9732  -23.5934    0.0000 C   0  0  2  0  0  0
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  2  3  1  0
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  3  4  1  0
 13 42  1  0
M  END

><pIC50 value against TTDS00249>
8.0087739243075

><pIC50 value against TTDS00269>
7.34582345812204

$$$$

  CDK    9/16/09,9:55

 30 33  0  0  0  0  0  0  0  0999 V2000
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    9.8910   -5.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -5.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7735   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9842   -4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0 
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 28 29  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00249>
5.02227639471115

><pIC50 value against TTDS00269>
5.19382002601611

$$$$

  SciTegic01181116592D

 41 47  0  0  0  0            999 V2000
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  3  4  1  0
  4  5  1  0
  7 12  1  0
 20 14  1  0
 14 21  1  0
 24 41  1  0
M  END

><pIC50 value against TTDS00249>
6.32057210338788

><pIC50 value against TTDS00269>
7.65757731917779

$$$$

  SciTegic01161211233D

 40 46  0  0  0  0            999 V2000
   -3.8056  -17.5541    0.0000 N   0  0
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 16 17  1  0
 17 18  1  0
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 19 20  1  0
 15  7  1  6
 21 22  1  0
  4  1  1  0
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  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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  2  3  1  0
 27 13  1  0
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 31 27  1  0
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 30 32  1  0
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  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
 15 20  1  0
 39 40  1  0
M  END

><pIC50 value against TTDS00249>
7.27572413039921

><pIC50 value against TTDS00269>
7.09151498112135

$$$$

  SciTegic01181116592D

 40 46  0  0  0  0            999 V2000
   12.7161   -2.0776    0.0000 C   0  0  2  0  0  0
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   12.4163   -3.4724    0.0000 C   0  0
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 36 31  1  0
 16 13  1  0
 33 37  1  0
 17 18  1  0
 16 38  1  0
M  END

><pIC50 value against TTDS00249>
7.83863199776503

><pIC50 value against TTDS00269>
6.96657624451305

$$$$

  SciTegic01181116592D

 42 48  0  0  0  0            999 V2000
   20.2065   -2.1351    0.0000 C   0  0  2  0  0  0
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 42  4  1  0
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M  END

><pIC50 value against TTDS00249>
7.82102305270683

><pIC50 value against TTDS00269>
6.93930215964639

$$$$

  SciTegic01161211252D

 43 49  0  0  0  0            999 V2000
    6.2464   -8.4717    0.0000 N   0  0
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  1  2  1  0
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 28 25  1  0
 18 25  1  0
 29 30  1  0
 20 19  2  0
 16  1  1  0
M  END

><pIC50 value against TTDS00249>
6.76955107862173

><pIC50 value against TTDS00269>
6.34678748622466

$$$$

  SciTegic01161211263D

 45 51  0  0  0  0            999 V2000
   -3.6225  -15.5051    0.0000 N   0  0
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  5  6  1  0
 11 12  2  0
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 21 26  1  0
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 23 24  1  0
 24 25  1  0
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 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
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 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
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 31 27  1  0
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 30 32  1  0
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  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
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 36 37  1  0
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 39 40  1  0
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 18 19  1  0
 42 43  1  0
 19 20  1  0
 43 44  1  0
 15  7  1  6
 44 45  1  0
M  END

><pIC50 value against TTDS00249>
7.26760624017703

><pIC50 value against TTDS00269>
7.09151498112135

$$$$

  SciTegic01161211252D

 44 50  0  0  0  0            999 V2000
    4.6089   -2.6368    0.0000 N   0  0
    3.9240   -2.1766    0.0000 C   0  0
    3.9800   -1.3533    0.0000 C   0  0
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    3.2729  -12.6193    0.0000 O   0  0
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    3.9663  -11.3649    0.0000 C   0  0
  9  3  1  0
  9 10  1  0
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  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
 15 18  1  0
 21 22  1  0
 15 16  1  0
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 17 12  1  0
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 22 23  1  0
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 30 32  1  0
 25 21  1  0
 32 33  1  0
 12 13  2  0
 33 34  2  0
 14 15  2  0
 34 35  1  0
 26 27  2  0
 35 36  2  0
 36 37  1  0
 27 28  1  0
 37 38  2  0
 38 33  1  0
 28 31  2  0
 19 22  1  0
 30 29  2  0
 37 39  1  0
 39 40  1  0
 29 26  1  0
 19 26  1  0
 30 31  1  0
 21 20  2  0
 20 18  1  0
 39 44  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 17  1  1  0
M  END

><pIC50 value against TTDS00249>
7.06550154875643

><pIC50 value against TTDS00269>
5.42021640338319

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
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    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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 TTDS00249>
5.45099673797421

><pIC50 value against TTDS00269>
6.60205999132796

$$$$

  SciTegic01161211223D

 38 44  0  0  0  0            999 V2000
   -4.0264   -1.4708    0.0000 N   0  0
   -4.0276   -2.2982    0.0000 C   0  0
   -3.3128   -2.7110    0.0000 N   0  0
   -3.3146   -1.0580    0.0000 C   0  0
   -2.5992   -1.4672    0.0000 C   0  0
   -2.5943   -2.2982    0.0000 C   0  0
   -1.8024   -2.5504    0.0000 N   0  0
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   -1.5622   -0.4242    0.0000 C   0  0
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   -1.5452   -3.3313    0.0000 C   0  0  2  0  0  0
   -2.0957   -3.9470    0.0000 C   0  0
   -1.8392   -4.7273    0.0000 C   0  0
   -1.0318   -4.8983    0.0000 C   0  0  2  0  0  0
   -0.4812   -4.2826    0.0000 C   0  0
   -0.7381   -3.4959    0.0000 C   0  0
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   -1.3289   -6.2905    0.0000 C   0  0
   -1.0754   -7.0718    0.0000 C   0  0
   -0.2686   -7.2459    0.0000 O   0  0
    0.2843   -6.6323    0.0000 C   0  0
    0.0304   -5.8446    0.0000 C   0  0
   -1.0603    1.1471    0.0000 C   0  0
   -0.5098    0.5373    0.0000 C   0  0
    0.2403    0.8725    0.0000 N   0  0
    0.1534    1.6895    0.0000 C   0  0
   -0.6505    1.8591    0.0000 N   0  0
    0.7657    2.2424    0.0000 C   0  0
    1.5507    1.9885    0.0000 C   0  0
    1.7195    1.1831    0.0000 C   0  0
    2.5037    0.9292    0.0000 C   0  0
    3.1169    1.4823    0.0000 C   0  0
    2.9408    2.2927    0.0000 C   0  0
    2.1569    2.5428    0.0000 C   0  0
  9  5  1  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15  7  1  6
 21 22  1  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDS00249>
6.73048705578208

><pIC50 value against TTDS00269>
7.19382002601611

$$$$

  SciTegic01161211223D

 39 45  0  0  0  0            999 V2000
   10.4288   -1.9252    0.0000 N   0  0
   10.4277   -2.7526    0.0000 C   0  0
   11.1426   -3.1655    0.0000 N   0  0
   11.1408   -1.5124    0.0000 C   0  0
   11.8562   -1.9215    0.0000 C   0  0
   11.8611   -2.7527    0.0000 C   0  0
   12.6530   -3.0049    0.0000 N   0  0
   13.1377   -2.3295    0.0000 N   0  0
   12.6451   -1.6602    0.0000 C   0  0
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   12.8934   -0.8784    0.0000 C   0  0
   13.7007   -0.7032    0.0000 C   0  0
   12.5856    0.5132    0.0000 C   0  0
   12.3390   -0.2719    0.0000 C   0  0
   12.9104   -3.7858    0.0000 C   0  0  2  0  0  0
   12.3597   -4.4016    0.0000 C   0  0
   12.6162   -5.1819    0.0000 C   0  0
   13.4238   -5.3531    0.0000 C   0  0  2  0  0  0
   13.9744   -4.7373    0.0000 C   0  0
   13.7175   -3.9504    0.0000 C   0  0
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   14.1871   -7.7009    0.0000 O   0  0
   14.7400   -7.0872    0.0000 C   0  0
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   14.6960    0.4183    0.0000 N   0  0
   14.6090    1.2354    0.0000 C   0  0
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   15.2215    1.7884    0.0000 C   0  0
   16.0065    1.5346    0.0000 C   0  0
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   17.5729    1.0282    0.0000 C   0  0
   17.3968    1.8387    0.0000 C   0  0
   16.6127    2.0888    0.0000 C   0  0
   16.4360    2.8948    0.0000 Cl  0  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15  7  1  6
 21 22  1  0
  4  1  1  0
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  5  6  1  0
 11 12  2  0
 12 28  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 18 21  1  1
 27 28  2  0
  2  3  1  0
 27 13  1  0
  3  6  2  0
 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
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 30 32  1  0
 15 16  1  0
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  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
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 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
M  END

><pIC50 value against TTDS00249>
6.17783192063198

><pIC50 value against TTDS00269>
7.44369749923271

$$$$

  SciTegic01181116592D

 40 46  0  0  0  0            999 V2000
   -1.6434  -10.7869    0.0000 C   0  0  2  0  0  0
   -2.1929  -11.3983    0.0000 C   0  0
   -1.9402  -12.1799    0.0000 C   0  0
   -1.1335  -12.3548    0.0000 C   0  0  1  0  0  0
   -0.5800  -11.7417    0.0000 C   0  0
   -0.8331  -10.9538    0.0000 C   0  0
   -1.9012  -10.0032    0.0000 N   0  0
    2.4122   -6.5777    0.0000 C   0  0
    3.1287   -6.1644    0.0000 C   0  0
    3.1258   -5.3338    0.0000 C   0  0
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    0.9107   -5.0786    0.0000 N   0  0
    0.4224   -5.7485    0.0000 C   0  0
    0.9087   -6.4197    0.0000 O   0  0
   -0.4026   -5.7473    0.0000 N   0  0
   -0.8161   -6.4611    0.0000 C   0  0
   -1.6394   -6.4566    0.0000 C   0  0
   -2.0529   -7.1697    0.0000 C   0  0
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   -3.3935  -10.1589    0.0000 N   0  0
   -0.8808  -13.1401    0.0000 N   0  0
   -1.4334  -13.7501    0.0000 C   0  0
   -1.1836  -14.5326    0.0000 C   0  0
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    0.1782  -14.0996    0.0000 C   0  0
   -0.0719  -13.3107    0.0000 C   0  0
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   -3.3930   -7.6873    0.0000 N   0  0
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  2  3  1  0
 19 20  1  0
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 20 21  2  0
  3  4  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
 11 13  1  0
 21 24  1  0
 24 27  1  0
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 26  7  1  0
  7 25  1  0
 25 24  2  0
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 26 27  2  0
  1  2  1  0
 27 28  1  0
  1  7  1  1
 28 29  2  0
 29 30  1  0
 13 14  1  0
 30 31  2  0
 31 26  1  0
 14 15  2  0
  4 32  1  1
 32 33  1  0
 15 16  1  0
 16 12  1  0
 12  8  1  0
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 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 17 18  1  0
 35 38  1  0
  8  9  2  0
 28 39  1  0
 18 19  2  0
  8 40  1  0
M  END

><pIC50 value against TTDS00249>
6.69897000433602

><pIC50 value against TTDS00269>
7.11350927482752

$$$$

  SciTegic01161211262D

 42 48  0  0  0  0            999 V2000
    4.8000   -4.5092    0.0000 C   0  0
    4.7739   -5.3363    0.0000 C   0  0
    5.4762   -5.7707    0.0000 C   0  0
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    8.9767   -6.4273    0.0000 S   0  0
    6.2213   -7.0600    0.0000 C   0  0
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    4.8390   -2.9039    0.0000 C   0  0
    4.1163   -3.3022    0.0000 O   0  0
    4.8554   -2.0789    0.0000 C   0  0
    5.5782   -1.6805    0.0000 C   0  0
    6.2831   -2.1082    0.0000 C   0  0
    7.0053   -1.7105    0.0000 C   0  0
    7.0222   -0.8846    0.0000 C   0  0
    6.3109   -0.4579    0.0000 C   0  0
    5.5915   -0.8580    0.0000 C   0  0
  6  1  1  0
 22 23  2  0
  7  8  2  0
 23 24  1  0
 24 27  2  0
 11 12  1  0
 26 25  2  0
 25 22  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1  2  2  0
  3  4  2  0
 15 16  2  0
 26 27  1  0
 16 17  1  0
 17 20  2  0
  8 11  1  0
 19 18  2  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 19 20  1  0
 29 32  1  0
  6 33  1  0
 10  9  2  0
  9  7  1  0
  4  7  1  0
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  4  5  1  0
  2  3  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
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 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  END

><pIC50 value against TTDS00249>
6.79588001734407

><pIC50 value against TTDS00269>
7.09151498112135

$$$$

  SciTegic01161211262D

 46 52  0  0  0  0            999 V2000
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    5.4249   -2.0082    0.0000 C   0  0
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    6.2133    0.0246    0.0000 C   0  0
    5.5131    0.4626    0.0000 C   0  0
    4.7821    0.0708    0.0000 C   0  0
    4.7567   -0.7517    0.0000 C   0  0
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    1.9028  -10.8076    0.0000 N   0  0
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    3.3352  -10.7674    0.0000 C   0  0
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    6.8023   -3.6629    0.0000 C   0  0
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    1.1998  -11.2393    0.0000 C   0  0
    0.4743  -10.8463    0.0000 C   0  0
  5 11  1  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  3  1  0
  9 10  1  0
 15 16  1  0
 33 34  1  0
 34 37  2  0
 22 23  2  0
 36 35  2  0
 35 32  1  0
 25 32  1  0
 36 37  1  0
 23 18  1  0
 24 25  2  0
 16 17  1  0
 12 13  1  0
 25 28  1  0
 27 26  2  0
 26 24  1  0
 21 24  1  0
 27 28  1  0
 18 19  2  0
 12 17  1  0
 36 38  1  0
 19 20  1  0
 38 39  1  0
 13 14  1  0
 39 40  2  0
 20 21  2  0
 40 41  1  0
 28 29  1  0
 41 42  2  0
 29 30  2  0
 42 43  1  0
 30 31  1  0
 43 44  2  0
 44 39  1  0
 31 27  1  0
 14 15  1  0
 42 12  1  0
 21 22  1  0
 15 45  1  0
 32 33  2  0
 45 46  1  0
 23  1  1  0
M  END

><pIC50 value against TTDS00249>
7.85387196432176

><pIC50 value against TTDS00269>
6.69897000433602

$$$$

  CDK    9/16/09,9:54

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3262  -17.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150  -17.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253  -18.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426  -16.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592  -17.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483  -18.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900  -18.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937  -18.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931  -17.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606  -17.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472  -18.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751  -17.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9619  -18.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336  -18.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440  -18.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812  -19.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0007  -19.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8322  -16.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4118  -15.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767  -15.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534  -15.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992  -14.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750  -14.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624  -13.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381  -13.2085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256  -12.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372  -11.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014  -11.9758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  9  5  1  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  1  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  2  0  0  0  0 
M  END

><pIC50 value against TTDS00249>
5.11350927482752

><pIC50 value against TTDS00269>
5.39794000867204

$$$$

  SciTegic01161211252D

 42 48  0  0  0  0            999 V2000
   12.8103   -3.0320    0.0000 C   0  0
   12.8091   -3.8595    0.0000 C   0  0
   13.5241   -4.2725    0.0000 C   0  0
   14.2406   -3.8590    0.0000 C   0  0
   14.2377   -3.0284    0.0000 C   0  0
   13.5223   -2.6193    0.0000 C   0  0
   14.9562   -4.2681    0.0000 C   0  0
   15.0434   -5.0890    0.0000 C   0  0
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   17.0686   -4.7120    0.0000 S   0  0
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   12.9067   -5.5258    0.0000 C   0  0
   14.3471   -6.3321    0.0000 N   0  0
   13.6412   -6.7551    0.0000 C   0  0
   12.9127   -6.3526    0.0000 N   0  0
   13.6557   -7.5801    0.0000 N   0  0
   12.9485   -8.0052    0.0000 C   0  0
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   12.2656   -9.2525    0.0000 C   0  0
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   13.5200   -1.8317    0.0000 N   0  0
   12.7910   -1.4454    0.0000 C   0  0
   12.7612   -0.6208    0.0000 C   0  0
   12.0918   -1.8834    0.0000 O   0  0
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   13.4334    0.6384    0.0000 C   0  0
   12.7039    1.0256    0.0000 C   0  0
   12.0024    0.5831    0.0000 C   0  0
   12.0353   -0.2392    0.0000 C   0  0
  7  8  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 19 21  1  0
 14 10  1  0
 21 22  1  0
  1  2  2  0
 22 23  2  0
  3  4  2  0
 23 24  1  0
 15 16  2  0
 24 25  2  0
 25 26  1  0
 16 17  1  0
 26 27  2  0
 27 22  1  0
 17 20  2  0
 25 28  1  0
 28 29  1  0
  8 11  1  0
 19 18  2  0
 18 15  1  0
  8 15  1  0
 19 20  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  6 34  1  0
 10  9  2  0
  9  7  1  0
  4  7  1  0
 10 11  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 36 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 36  1  0
M  END

><pIC50 value against TTDS00249>
8.31875876262441

><pIC50 value against TTDS00269>
5.82390874094432

$$$$

  SciTegic01161211252D

 42 48  0  0  0  0            999 V2000
    6.6439   -9.1892    0.0000 N   0  0
    7.3521   -8.7658    0.0000 C   0  0
    7.3394   -7.9408    0.0000 O   0  0
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    3.0300   -8.8500    0.0000 C   0  0
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    1.5070   -1.4584    0.0000 O   0  0
    0.7973   -1.8809    0.0000 C   0  0
    0.8067   -2.7086    0.0000 C   0  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1  2  1  0
  2  3  2  0
 19 18  2  0
 18 16  1  0
 13 16  1  0
 19 20  1  0
 13 14  1  0
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 33 34  2  0
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 23 19  1  0
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 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 26 29  2  0
 17 20  1  0
 28 27  2  0
 27 24  1  0
 17 24  1  0
 28 29  1  0
 15  1  1  0
M  END

><pIC50 value against TTDS00249>
5.88605664769316

><pIC50 value against TTDS00269>
6.23657200643706

$$$$

  SciTegic01161211263D

 45 51  0  0  0  0            999 V2000
   -3.4764   -2.7541    0.0000 N   0  0
   -3.4776   -3.5815    0.0000 C   0  0
   -2.7628   -3.9944    0.0000 N   0  0
   -2.7646   -2.3414    0.0000 C   0  0
   -2.0492   -2.7505    0.0000 C   0  0
   -2.0443   -3.5815    0.0000 C   0  0
   -1.2524   -3.8337    0.0000 N   0  0
   -0.7679   -3.1585    0.0000 N   0  0
   -1.2603   -2.4891    0.0000 C   0  0
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   -1.0122   -1.7075    0.0000 C   0  0
   -0.2048   -1.5323    0.0000 C   0  0
   -1.3199   -0.3160    0.0000 C   0  0
   -1.5665   -1.1011    0.0000 C   0  0
   -0.9952   -4.6146    0.0000 C   0  0  2  0  0  0
   -1.5457   -5.2303    0.0000 C   0  0
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 13 14  2  0
 14 11  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 27  1  0
  9 11  1  0
 30 32  1  0
 15 16  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
  5  4  2  0
 34 35  1  0
  6  7  1  0
 35 36  2  0
  7  8  1  0
 36 37  1  0
  8  9  2  0
 37 38  2  0
 38 33  1  0
  9  5  1  0
 38 39  1  0
 15 20  1  0
 39 40  1  0
 16 17  1  0
 24 41  1  0
 17 18  1  0
 41 42  1  0
 18 19  1  0
 41 43  2  0
 19 20  1  0
 42 44  1  0
 15  7  1  6
 44 45  1  0
M  END

><pIC50 value against TTDS00249>
6.56863623584101

><pIC50 value against TTDS00269>
6.60730304674033

$$$$
